{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_12_12" } "basis-atom-coordinates" { "source-value" [ [ 0.591897 0.764089 0.046536 ] [ 0.408103 0.235911 0.546536 ] [ 0.264089 0.908103 0.796536 ] [ 0.735911 0.091897 0.296536 ] [ 0.235911 0.408103 0.453464 ] [ 0.908103 0.264089 0.203464 ] [ 0.091897 0.735911 0.703464 ] [ 0.764089 0.591897 0.953464 ] [ 0.388763 0.388763 0.5 ] [ 0.111237 0.888763 0.75 ] [ 0.18046 0.919562 0.303918 ] [ 0.580438 0.68046 0.553918 ] [ 0.68046 0.580438 0.446082 ] [ 0.81954 0.080438 0.803918 ] [ 0.31954 0.419562 0.946082 ] [ 0.888763 0.111237 0.25 ] [ 0.419562 0.31954 0.053918 ] [ 0.611237 0.611237 0 ] [ 0.919562 0.18046 0.696082 ] [ 0.080438 0.81954 0.196082 ] [ 0.558725 0.409766 0.413626 ] [ 0.909766 0.941275 0.163626 ] [ 0.058725 0.090234 0.336374 ] [ 0.835054 0.637845 0.3871 ] [ 0.090234 0.058725 0.663626 ] [ 0.409766 0.558725 0.586374 ] [ 0.137845 0.664946 0.1371 ] [ 0.164946 0.362155 0.8871 ] [ 0.862155 0.335054 0.6371 ] [ 0.664946 0.137845 0.8629 ] [ 0.637845 0.835054 0.6129 ] [ 0.362155 0.164946 0.1129 ] [ 0.941275 0.909766 0.836374 ] [ 0.335054 0.862155 0.3629 ] [ 0.441275 0.590234 0.913626 ] [ 0.590234 0.441275 0.086374 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "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" } "a" { "source-value" 6.28259954 "source-unit" "angstrom" } "c" { "source-value" 11.16649801 "source-unit" "angstrom" } }