{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1" } "basis-atom-coordinates" { "source-value" [ [ 0.093252 0.573321 0.105555 ] [ 0.089023 0.925504 0.60599 ] [ 0.906748 0.073321 0.894445 ] [ 0.910977 0.425504 0.39401 ] [ 0.315352 0.320356 0.227075 ] [ 0.273187 0.332274 0.833405 ] [ 0.315305 0.178804 0.726784 ] [ 0.482559 0.971607 0.056377 ] [ 0.517441 0.471607 0.943623 ] [ 0.271976 0.167055 0.331263 ] [ 0.726813 0.832274 0.166595 ] [ 0.493868 0.527579 0.553941 ] [ 0.506132 0.027579 0.446059 ] [ 0.684648 0.820356 0.772925 ] [ 0.728024 0.667055 0.668737 ] [ 0.684695 0.678804 0.273216 ] [ 0.061316 0.138121 0.173389 ] [ 0.196148 0.311835 0.000722 ] [ 0.108157 0.15959 0.784007 ] [ 0.064555 0.36222 0.675727 ] [ 0.234022 0.986748 0.907947 ] [ 0.287114 0.497282 0.962417 ] [ 0.453195 0.636122 0.216414 ] [ 0.198795 0.187262 0.500467 ] [ 0.492744 0.88334 0.086931 ] [ 0.108098 0.339446 0.284146 ] [ 0.600248 0.763032 0.212382 ] [ 0.399752 0.263032 0.787618 ] [ 0.238179 0.511101 0.417842 ] [ 0.507256 0.38334 0.913069 ] [ 0.285772 0.008536 0.487836 ] [ 0.45475 0.863763 0.716513 ] [ 0.546805 0.136122 0.783586 ] [ 0.531145 0.495936 0.752169 ] [ 0.712886 0.997282 0.037583 ] [ 0.495677 0.614966 0.595084 ] [ 0.765978 0.486748 0.092053 ] [ 0.598912 0.736325 0.712116 ] [ 0.401088 0.236325 0.287884 ] [ 0.891843 0.65959 0.215993 ] [ 0.504323 0.114966 0.404916 ] [ 0.803852 0.811835 0.999278 ] [ 0.468855 0.995936 0.247831 ] [ 0.54525 0.363763 0.283487 ] [ 0.714228 0.508536 0.512164 ] [ 0.761821 0.011101 0.582158 ] [ 0.938684 0.638121 0.826611 ] [ 0.891902 0.839446 0.715854 ] [ 0.801205 0.687262 0.499533 ] [ 0.935445 0.86222 0.324273 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.861847 "source-unit" "angstrom" } "b" { "source-value" 18.40467364 "source-unit" "angstrom" } "c" { "source-value" 7.79773559 "source-unit" "angstrom" } "beta" { "source-value" 112.05819796 "source-unit" "degree" } }