{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.97986 0.274256 0.73682 ] [ 0.42839 0.678504 0.15532 ] [ 0.558646 0.310507 0.845444 ] [ 0.018513 0.722952 0.257314 ] [ 0.768456 0.674403 0.756174 ] [ 0.238414 0.291547 0.248821 ] [ 0.969427 0.684987 0.461309 ] [ 0.720637 0.220778 0.422617 ] [ 0.480494 0.801865 0.008717 ] [ 0.774709 0.124464 0.972374 ] [ 0.229991 0.884517 0.039271 ] [ 0.520162 0.194796 0.005054 ] [ 0.274273 0.760082 0.57087 ] [ 0.017387 0.335019 0.540146 ] [ 0.852697 0.281472 0.403342 ] [ 0.654011 0.107154 0.027435 ] [ 0.767518 0.223495 0.586465 ] [ 0.744087 0.227455 0.885428 ] [ 0.247621 0.772499 0.113201 ] [ 0.231856 0.762289 0.409934 ] [ 0.352162 0.896249 0.983433 ] [ 0.137524 0.721379 0.596577 ] [ 0.951868 0.962861 0.314477 ] [ 0.671471 0.584843 0.123317 ] [ 0.590671 0.846297 0.397026 ] [ 0.40614 0.136992 0.61116 ] [ 0.292412 0.411545 0.865165 ] [ 0.036506 0.05042 0.705322 ] [ 0.927347 0.736261 0.755131 ] [ 0.70222 0.56932 0.569898 ] [ 0.832188 0.779658 0.943226 ] [ 0.774611 0.531042 0.808409 ] [ 0.614144 0.751221 0.711839 ] [ 0.421458 0.283746 0.269672 ] [ 0.248674 0.444024 0.21118 ] [ 0.166753 0.19849 0.05265 ] [ 0.305907 0.388156 0.442308 ] [ 0.23682 0.136218 0.282194 ] [ 0.056887 0.293423 0.228811 ] [ 0.982487 0.519616 0.157248 ] ] } "species" { "source-value" [ "Te" "Te" "Te" "Te" "As" "As" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.1112049 "source-unit" "angstrom" } "b" { "source-value" 10.40956254 "source-unit" "angstrom" } "c" { "source-value" 10.4463889 "source-unit" "angstrom" } "alpha" { "source-value" 107.97140563 "source-unit" "degree" } "beta" { "source-value" 114.43835951 "source-unit" "degree" } "gamma" { "source-value" 91.36972902 "source-unit" "degree" } }