{ "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" [ [ 0.725033 0.761581 0.872971 ] [ 0.274967 0.238419 0.127029 ] [ 0.728148 0.235459 0.881863 ] [ 0.271852 0.764541 0.118137 ] [ 0.771094 0.685878 0.415886 ] [ 0.228906 0.314122 0.584114 ] [ 0.937499 0.372916 0.673897 ] [ 0.062501 0.627084 0.326103 ] [ 0.40283 0.117339 0.744583 ] [ 0.59717 0.882661 0.255417 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0.5 ] [ 0.734381 0.469621 0.099789 ] [ 0.265619 0.530379 0.900211 ] [ 0.640652 0.347819 0.026619 ] [ 0.359348 0.652181 0.973381 ] [ 0.879256 0.146425 0.963276 ] [ 0.120744 0.853575 0.036724 ] [ 0.807445 0.37893 0.78522 ] [ 0.192555 0.62107 0.21478 ] [ 0.527808 0.067872 0.779943 ] [ 0.472192 0.932128 0.220057 ] [ 0.750266 0.770826 0.261895 ] [ 0.249734 0.229174 0.738105 ] [ 0.585418 0.504329 0.386065 ] [ 0.414582 0.495671 0.613935 ] [ 0.957815 0.591208 0.4014 ] [ 0.042185 0.408792 0.5986 ] [ 0.178604 0.186741 0.406763 ] [ 0.821396 0.813259 0.593237 ] ] } "species" { "source-value" [ "Ba" "Ba" "P" "P" "P" "P" "H" "H" "H" "H" "H" "H" "H" "H" "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" 7.0314549 "source-unit" "angstrom" } "b" { "source-value" 7.49687928 "source-unit" "angstrom" } "c" { "source-value" 8.25211715 "source-unit" "angstrom" } "alpha" { "source-value" 101.39994114 "source-unit" "degree" } "beta" { "source-value" 100.92091518 "source-unit" "degree" } "gamma" { "source-value" 104.77301677 "source-unit" "degree" } }