{ "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" [ [ 0.899784 0.748088 0.460953 ] [ 0.725558 0.347593 0.997103 ] [ 0.274442 0.652407 0.002897 ] [ 0.100216 0.251912 0.539047 ] [ 0.367444 0.608102 0.429506 ] [ 0.691668 0.676576 0.809345 ] [ 0.632556 0.391898 0.570494 ] [ 0.338338 0.96915 0.805007 ] [ 0.308332 0.323424 0.190655 ] [ 0.661662 0.03085 0.194993 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.214302 0.114561 0.595603 ] [ 0.460113 0.853169 0.618569 ] [ 0.06492 0.683784 0.947388 ] [ 0.248266 0.072852 0.014582 ] [ 0.023181 0.165263 0.326682 ] [ 0.976819 0.834737 0.673318 ] [ 0.348171 0.757109 0.214347 ] [ 0.751734 0.927148 0.985418 ] [ 0.93508 0.316216 0.052612 ] [ 0.711039 0.551974 0.050721 ] [ 0.0678 0.702901 0.366408 ] [ 0.288961 0.448026 0.949279 ] [ 0.785698 0.885439 0.404397 ] [ 0.770064 0.571601 0.406332 ] [ 0.229936 0.428399 0.593668 ] [ 0.651829 0.242891 0.785653 ] [ 0.539887 0.146831 0.381431 ] [ 0.601103 0.272048 0.091962 ] [ 0.9322 0.297099 0.633592 ] [ 0.398897 0.727952 0.908038 ] ] } "species" { "source-value" [ "Re" "Re" "Re" "Re" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "O" "O" "O" "O" "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" 8.1822034 "source-unit" "angstrom" } "b" { "source-value" 9.19331997 "source-unit" "angstrom" } "c" { "source-value" 9.24803504 "source-unit" "angstrom" } "alpha" { "source-value" 113.95140647 "source-unit" "degree" } "beta" { "source-value" 101.59077826 "source-unit" "degree" } "gamma" { "source-value" 91.07809089 "source-unit" "degree" } }