{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.757425 0.149726 0.172728 ] [ 0.242575 0.850274 0.827272 ] [ 0.102655 0.1309 0.594523 ] [ 0.897345 0.8691 0.405477 ] [ 0.250789 0.63172 0.285253 ] [ 0.749211 0.36828 0.714747 ] [ 0.094044 0.471889 0.232724 ] [ 0.905956 0.528111 0.767276 ] [ 0.321213 0.396991 0.3086 ] [ 0.678787 0.603009 0.6914 ] [ 0.249601 0.272112 0.673411 ] [ 0.750399 0.727888 0.326589 ] [ 0.892374 0.159427 0.024171 ] [ 0.107626 0.840573 0.975829 ] [ 0.682958 0.317425 0.057448 ] [ 0.317042 0.682575 0.942552 ] [ 0.33189 0.210081 0.521606 ] [ 0.66811 0.789919 0.478394 ] [ 0.703881 0.004703 0.772566 ] [ 0.296119 0.995297 0.227434 ] [ 0.265794 0.306314 0.929162 ] [ 0.734206 0.693686 0.070838 ] [ 0.26172 0.715188 0.58621 ] [ 0.73828 0.284812 0.41379 ] [ 0.18711 0.499693 0.310489 ] [ 0.81289 0.500307 0.689511 ] [ 0.192424 0.251005 0.580493 ] [ 0.807576 0.748995 0.419507 ] [ 0.73534 0.173464 0.071125 ] [ 0.26466 0.826536 0.928875 ] ] } "species" { "source-value" [ "Cr" "Cr" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "Br" "Br" "Br" "Br" "Br" "Br" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.03567179 "source-unit" "angstrom" } "b" { "source-value" 6.93311358 "source-unit" "angstrom" } "c" { "source-value" 9.97561292 "source-unit" "angstrom" } "alpha" { "source-value" 86.13368622 "source-unit" "degree" } "beta" { "source-value" 86.47699398 "source-unit" "degree" } "gamma" { "source-value" 85.03810211 "source-unit" "degree" } }