{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcab" } "basis-atom-coordinates" { "source-value" [ [ 0.712007 0.084764 0.83504 ] [ 0.174806 0.08545 0.44878 ] [ 0.212007 0.915236 0.66496 ] [ 0.325194 0.08545 0.94878 ] [ 0.674806 0.41455 0.44878 ] [ 0.712007 0.584764 0.66496 ] [ 0.174806 0.58545 0.05122 ] [ 0.787993 0.084764 0.33504 ] [ 0.674806 0.91455 0.05122 ] [ 0.287993 0.915236 0.16496 ] [ 0.825194 0.91455 0.55122 ] [ 0.287993 0.415236 0.33504 ] [ 0.212007 0.415236 0.83504 ] [ 0.825194 0.41455 0.94878 ] [ 0.325194 0.58545 0.55122 ] [ 0.787993 0.584764 0.16496 ] [ 0.597901 0.761716 0.36074 ] [ 0.402099 0.238284 0.63926 ] [ 0.597901 0.261716 0.13926 ] [ 0.402099 0.738284 0.86074 ] [ 0.097901 0.738284 0.36074 ] [ 0.902099 0.261716 0.63926 ] [ 0.902099 0.761716 0.86074 ] [ 0.097901 0.238284 0.13926 ] [ 0.46916 0.179721 0.232998 ] [ 0.53084 0.820279 0.767002 ] [ 0.982422 0.640303 0.452803 ] [ 0.53084 0.320279 0.732998 ] [ 0.017578 0.859697 0.952803 ] [ 0.03084 0.179721 0.732998 ] [ 0.017578 0.359697 0.547197 ] [ 0.517578 0.640303 0.952803 ] [ 0.46916 0.679721 0.267002 ] [ 0.96916 0.820279 0.267002 ] [ 0.03084 0.679721 0.767002 ] [ 0.482422 0.359697 0.047197 ] [ 0.482422 0.859697 0.452803 ] [ 0.517578 0.140303 0.547197 ] [ 0.96916 0.320279 0.232998 ] [ 0.982422 0.140303 0.047197 ] [ 0.310921 0.03847 0.428693 ] [ 0.924349 0.574535 0.212744 ] [ 0.845644 0.587503 0.609222 ] [ 0.689079 0.96153 0.571307 ] [ 0.329684 0.311677 0.404819 ] [ 0.810921 0.96153 0.071307 ] [ 0.958128 0.875075 0.511559 ] [ 0.170316 0.311677 0.904819 ] [ 0.74188 0.657525 0.266535 ] [ 0.75812 0.657525 0.766535 ] [ 0.821013 0.328281 0.852459 ] [ 0.883205 0.012557 0.619605 ] [ 0.458128 0.624925 0.511559 ] [ 0.654356 0.087503 0.390778 ] [ 0.735472 0.831856 0.962803 ] [ 0.25812 0.342475 0.733465 ] [ 0.253621 0.531164 0.282492 ] [ 0.041872 0.624925 0.011559 ] [ 0.345644 0.412497 0.890778 ] [ 0.246379 0.031164 0.717508 ] [ 0.753621 0.968836 0.282492 ] [ 0.253621 0.031164 0.217508 ] [ 0.670316 0.188323 0.904819 ] [ 0.424349 0.425465 0.287256 ] [ 0.74188 0.157525 0.233465 ] [ 0.235472 0.668144 0.962803 ] [ 0.575651 0.574535 0.712744 ] [ 0.753621 0.468836 0.217508 ] [ 0.616795 0.512557 0.380395 ] [ 0.654356 0.587503 0.109222 ] [ 0.746379 0.968836 0.782492 ] [ 0.189079 0.03847 0.928693 ] [ 0.24188 0.842475 0.266535 ] [ 0.829684 0.688323 0.095181 ] [ 0.75812 0.157525 0.733465 ] [ 0.383205 0.487443 0.619605 ] [ 0.178987 0.671719 0.147541 ] [ 0.821013 0.828281 0.647541 ] [ 0.1631 0.49234 0.944387 ] [ 0.810921 0.46153 0.428693 ] [ 0.041872 0.124925 0.488441 ] [ 0.1631 0.99234 0.555613 ] [ 0.235472 0.168144 0.537197 ] [ 0.735472 0.331856 0.537197 ] [ 0.829684 0.188323 0.404819 ] [ 0.329684 0.811677 0.095181 ] [ 0.264528 0.668144 0.462803 ] [ 0.189079 0.53847 0.571307 ] [ 0.170316 0.811677 0.595181 ] [ 0.8369 0.50766 0.055613 ] [ 0.616795 0.012557 0.119605 ] [ 0.24188 0.342475 0.233465 ] [ 0.178987 0.171719 0.352459 ] [ 0.424349 0.925465 0.212744 ] [ 0.8369 0.00766 0.444387 ] [ 0.3369 0.49234 0.444387 ] [ 0.075651 0.425465 0.787256 ] [ 0.264528 0.168144 0.037197 ] [ 0.670316 0.688323 0.595181 ] [ 0.689079 0.46153 0.928693 ] [ 0.6631 0.50766 0.555613 ] [ 0.845644 0.087503 0.890778 ] [ 0.321013 0.171719 0.852459 ] [ 0.154356 0.412497 0.390778 ] [ 0.321013 0.671719 0.647541 ] [ 0.924349 0.074535 0.287256 ] [ 0.764528 0.331856 0.037197 ] [ 0.958128 0.375075 0.988441 ] [ 0.764528 0.831856 0.462803 ] [ 0.246379 0.531164 0.782492 ] [ 0.575651 0.074535 0.787256 ] [ 0.458128 0.124925 0.988441 ] [ 0.3369 0.99234 0.055613 ] [ 0.383205 0.987443 0.880395 ] [ 0.345644 0.912497 0.609222 ] [ 0.310921 0.53847 0.071307 ] [ 0.678987 0.328281 0.352459 ] [ 0.541872 0.875075 0.011559 ] [ 0.746379 0.468836 0.717508 ] [ 0.154356 0.912497 0.109222 ] [ 0.116795 0.487443 0.119605 ] [ 0.678987 0.828281 0.147541 ] [ 0.116795 0.987443 0.380395 ] [ 0.075651 0.925465 0.712744 ] [ 0.6631 0.00766 0.944387 ] [ 0.541872 0.375075 0.488441 ] [ 0.25812 0.842475 0.766535 ] [ 0.883205 0.512557 0.880395 ] ] } "species" { "source-value" [ "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "Sb" "I" "I" "I" "I" "I" "I" "I" "I" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 12.86802135 "source-unit" "angstrom" } "b" { "source-value" 14.46686661 "source-unit" "angstrom" } "c" { "source-value" 14.77406872 "source-unit" "angstrom" } }