{ "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" [ [ 0.866466 0.352377 0.679091 ] [ 0.866466 0.514088 0.679091 ] [ 0.720494 0.279506 0.906795 ] [ 0.405766 0.811531 0.48752 ] [ 0.647623 0.514088 0.679091 ] [ 0.405766 0.594234 0.48752 ] [ 0.720494 0.440987 0.906795 ] [ 0.594234 0.405766 0.51248 ] [ 0.352377 0.866466 0.320909 ] [ 0.514088 0.866466 0.320909 ] [ 0.559013 0.279506 0.906795 ] [ 0.133534 0.485912 0.320909 ] [ 0.485912 0.352377 0.679091 ] [ 0.188469 0.594234 0.48752 ] [ 0.279506 0.720494 0.093205 ] [ 0.133534 0.647623 0.320909 ] [ 0.440987 0.720494 0.093205 ] [ 0.594234 0.188469 0.51248 ] [ 0.352377 0.485912 0.320909 ] [ 0.811531 0.405766 0.51248 ] [ 0.647623 0.133534 0.679091 ] [ 0.514088 0.647623 0.320909 ] [ 0.279506 0.559013 0.093205 ] [ 0.485912 0.133534 0.679091 ] [ 0.91137 0.08863 0.131093 ] [ 0.91137 0.82274 0.131093 ] [ 0.17726 0.08863 0.131093 ] [ 0.08863 0.17726 0.868907 ] [ 0.08863 0.91137 0.868907 ] [ 0.82274 0.91137 0.868907 ] [ 0.406909 0.813817 0.362699 ] [ 0.406909 0.593091 0.362699 ] [ 0.333333 0.666667 0.133498 ] [ 0.813817 0.406909 0.637301 ] [ 0.186183 0.593091 0.362699 ] [ 0.593091 0.186183 0.637301 ] [ 0.666667 0.333333 0.866502 ] [ 0.593091 0.406909 0.637301 ] [ 0.666667 0.333333 0.694991 ] [ 0.333333 0.666667 0.305009 ] [ 0.615693 0.807846 0.705515 ] [ 0.690868 0 0 ] [ 0.192154 0.384307 0.705515 ] [ 0 0.690868 0 ] [ 0.798371 0.899186 0.308232 ] [ 0.807846 0.615693 0.294485 ] [ 0.807846 0.192154 0.294485 ] [ 0.384307 0.192154 0.294485 ] [ 0.192154 0.807846 0.705515 ] [ 0.899186 0.798371 0.691768 ] [ 0.100814 0.899186 0.308232 ] [ 0 0.309132 0 ] [ 0.690868 0.690868 0 ] [ 0.201629 0.100814 0.691768 ] [ 0.100814 0.201629 0.308232 ] [ 0.309132 0 0 ] [ 0.309132 0.309132 0 ] [ 0.899186 0.100814 0.691768 ] ] } "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" "W" "W" "W" "W" "W" "W" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 11.1193526338 "source-unit" "angstrom" } "c" { "source-value" 8.77731433 "source-unit" "angstrom" } }