{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0.561142 0.25 0.292045 ] [ 0.061142 0.25 0.207955 ] [ 0.438858 0.75 0.707955 ] [ 0.938858 0.75 0.792045 ] [ 0.571079 0.25 0.823122 ] [ 0.071079 0.25 0.676878 ] [ 0.428921 0.75 0.176878 ] [ 0.928921 0.75 0.323122 ] [ 0.743676 0.366348 0.651175 ] [ 0.243676 0.133652 0.848825 ] [ 0.256324 0.866348 0.348825 ] [ 0.756324 0.633652 0.151175 ] [ 0.256324 0.633652 0.348825 ] [ 0.756324 0.866348 0.151175 ] [ 0.743676 0.133652 0.651175 ] [ 0.243676 0.366348 0.848825 ] [ 0.86957 0.25 0.886326 ] [ 0.36957 0.25 0.613674 ] [ 0.13043 0.75 0.113674 ] [ 0.63043 0.75 0.386326 ] [ 0.892033 0.25 0.992466 ] [ 0.392033 0.25 0.507534 ] [ 0.107967 0.75 0.007534 ] [ 0.607967 0.75 0.492466 ] [ 0.589693 0.25 0.071637 ] [ 0.089693 0.25 0.428363 ] [ 0.410307 0.75 0.928363 ] [ 0.910307 0.75 0.571637 ] [ 0.362348 0.25 0.019293 ] [ 0.862348 0.25 0.480707 ] [ 0.637652 0.75 0.980707 ] [ 0.137652 0.75 0.519293 ] [ 0.60659 0.25 0.947113 ] [ 0.10659 0.25 0.552887 ] [ 0.39341 0.75 0.052887 ] [ 0.89341 0.75 0.447113 ] [ 0.500891 0.25 0.877977 ] [ 0.000891 0.25 0.622023 ] [ 0.499109 0.75 0.122023 ] [ 0.999109 0.75 0.377977 ] [ 0.793784 0.25 0.619651 ] [ 0.293784 0.25 0.880349 ] [ 0.206216 0.75 0.380349 ] [ 0.706216 0.75 0.119651 ] [ 0.804097 0.25 0.941986 ] [ 0.304097 0.25 0.558014 ] [ 0.195903 0.75 0.058014 ] [ 0.695903 0.75 0.441986 ] [ 0.513408 0.25 0.018623 ] [ 0.013408 0.25 0.481377 ] [ 0.486592 0.75 0.981377 ] [ 0.986592 0.75 0.518623 ] [ 0.870288 0.25 0.316736 ] [ 0.370288 0.25 0.183264 ] [ 0.129712 0.75 0.683264 ] [ 0.629712 0.75 0.816736 ] [ 0.747242 0.25 0.179605 ] [ 0.247242 0.25 0.320395 ] [ 0.252758 0.75 0.820395 ] [ 0.752758 0.75 0.679605 ] [ 0.561122 0.25 0.41415 ] [ 0.061122 0.25 0.08585 ] [ 0.438878 0.75 0.58585 ] [ 0.938878 0.75 0.91415 ] [ 0.553734 0.536747 0.282644 ] [ 0.053734 0.963253 0.217356 ] [ 0.446266 0.036747 0.717356 ] [ 0.946266 0.463253 0.782644 ] [ 0.446266 0.463253 0.717356 ] [ 0.946266 0.036747 0.782644 ] [ 0.553734 0.963253 0.282644 ] [ 0.053734 0.536747 0.217356 ] ] } "species" { "source-value" [ "Zr" "Zr" "Zr" "Zr" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "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" 6.757646 "source-unit" "angstrom" } "b" { "source-value" 7.00543589 "source-unit" "angstrom" } "c" { "source-value" 16.43293233 "source-unit" "angstrom" } }