{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3" } "basis-atom-coordinates" { "source-value" [ [ 0.855678 0.97959 0.970345 ] [ 0.81146 0.616276 0.428433 ] [ 0.195184 0.81146 0.928433 ] [ 0.804816 0.18854 0.428433 ] [ 0.906991 0.481897 0.009571 ] [ 0.383724 0.195184 0.428433 ] [ 0.333333 0.666667 0.68381 ] [ 0.144322 0.02041 0.470345 ] [ 0.97959 0.123913 0.470345 ] [ 0.518103 0.425094 0.009571 ] [ 0.154432 0.719032 0.494905 ] [ 0.280968 0.4354 0.494905 ] [ 0.826675 0.377925 0.75791 ] [ 0.574906 0.093009 0.009571 ] [ 0.481897 0.574906 0.509571 ] [ 0.02041 0.876087 0.970345 ] [ 0.425094 0.906991 0.509571 ] [ 0.719032 0.5646 0.994905 ] [ 0.18854 0.383724 0.928433 ] [ 0.666667 0.333333 0.18381 ] [ 0.173325 0.622075 0.25791 ] [ 0.622075 0.44875 0.75791 ] [ 0.616276 0.804816 0.928433 ] [ 0.377925 0.55125 0.25791 ] [ 0.4354 0.154432 0.994905 ] [ 0.845568 0.280968 0.994905 ] [ 0.55125 0.173325 0.75791 ] [ 0.123913 0.144322 0.970345 ] [ 0.876087 0.855678 0.470345 ] [ 0.5646 0.845568 0.494905 ] [ 0.44875 0.826675 0.25791 ] [ 0.093009 0.518103 0.509571 ] [ 0.628625 0.45209 0.938389 ] [ 0.54791 0.176535 0.938389 ] [ 0.823465 0.371375 0.938389 ] [ 0.45209 0.823465 0.438389 ] [ 0.176535 0.628625 0.438389 ] [ 0.371375 0.54791 0.438389 ] [ 0.333333 0.666667 0.513049 ] [ 0.666667 0.333333 0.013049 ] [ 0.782338 0.749256 0.458086 ] [ 0 0 0.488116 ] [ 0 0 0.988116 ] [ 0.528655 0.702252 0.906769 ] [ 0.297748 0.826402 0.906769 ] [ 0.966918 0.217662 0.458086 ] [ 0.702252 0.173598 0.406769 ] [ 0.749256 0.966918 0.958086 ] [ 0.217662 0.250744 0.958086 ] [ 0.033082 0.782338 0.958086 ] [ 0.826402 0.528655 0.406769 ] [ 0.471345 0.297748 0.406769 ] [ 0.173598 0.471345 0.906769 ] [ 0.250744 0.033082 0.458086 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "N" "N" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.0574938906 "source-unit" "angstrom" } "c" { "source-value" 6.05895705 "source-unit" "angstrom" } }