{ "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 0 0 ] [ 0.917196 0.708903 0.268498 ] [ 0.244028 0.554956 0.169214 ] [ 0.443413 0.789269 0.28547 ] [ 0.123296 0.92909 0.375834 ] [ 0.292108 0.596594 0.407503 ] [ 0.707892 0.403406 0.592497 ] [ 0.876704 0.07091 0.624166 ] [ 0.556587 0.210731 0.71453 ] [ 0.755972 0.445044 0.830786 ] [ 0.082804 0.291097 0.731502 ] [ 0.655793 0.250888 0.226601 ] [ 0.344207 0.749112 0.773399 ] [ 0.27639 0.677676 0.28034 ] [ 0.075217 0.818765 0.256551 ] [ 0.924783 0.181235 0.743449 ] [ 0.72361 0.322324 0.71966 ] [ 0.860936 0.267903 0.119987 ] [ 0.408447 0.239708 0.094023 ] [ 0.706885 0.465873 0.355159 ] [ 0.670631 0.04149 0.339112 ] [ 0.329369 0.95851 0.660888 ] [ 0.293115 0.534127 0.644841 ] [ 0.591553 0.760292 0.905977 ] [ 0.139064 0.732097 0.880013 ] ] } "species" { "source-value" [ "Cr" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "N" "N" "N" "N" "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" 5.53645918 "source-unit" "angstrom" } "b" { "source-value" 5.8044403 "source-unit" "angstrom" } "c" { "source-value" 7.34797812 "source-unit" "angstrom" } "alpha" { "source-value" 91.81301841 "source-unit" "degree" } "beta" { "source-value" 103.36728003 "source-unit" "degree" } "gamma" { "source-value" 97.49830152 "source-unit" "degree" } }