{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.687586 0.366938 0.665006 ] [ 0.312414 0.866938 0.834994 ] [ 0.312414 0.633062 0.334994 ] [ 0.687586 0.133062 0.165006 ] [ 0.288057 0.804628 0.394578 ] [ 0.711943 0.195372 0.605422 ] [ 0.711943 0.304628 0.105422 ] [ 0.288057 0.695372 0.894578 ] [ 0.261674 0.554987 0.944952 ] [ 0.738326 0.445013 0.055048 ] [ 0.573531 0.238766 0.472157 ] [ 0.426469 0.738766 0.027843 ] [ 0.844816 0.342476 0.241844 ] [ 0.155184 0.657524 0.758156 ] [ 0.844816 0.157524 0.741844 ] [ 0.738326 0.054987 0.555048 ] [ 0.447911 0.338398 0.164858 ] [ 0.426469 0.761234 0.527843 ] [ 0.974065 0.234479 0.547544 ] [ 0.573531 0.261234 0.972157 ] [ 0.552089 0.838398 0.335142 ] [ 0.974065 0.265521 0.047544 ] [ 0.261674 0.945013 0.444952 ] [ 0.025935 0.734479 0.952456 ] [ 0.552089 0.661602 0.835142 ] [ 0.155184 0.842476 0.258156 ] [ 0.025935 0.765521 0.452456 ] [ 0.447911 0.161602 0.664858 ] [ 0.763015 0.017935 0.057791 ] [ 0.236985 0.982065 0.942209 ] [ 0.600323 0.581754 0.288216 ] [ 0.236985 0.517935 0.442209 ] [ 0.600323 0.918246 0.788216 ] [ 0.399677 0.418246 0.711784 ] [ 0.120849 0.906826 0.702965 ] [ 0.120849 0.593174 0.202965 ] [ 0.879151 0.406826 0.797035 ] [ 0.399677 0.081754 0.211784 ] [ 0.763015 0.482065 0.557791 ] [ 0.879151 0.093174 0.297035 ] [ 0.754173 0.975241 0.527405 ] [ 0.754173 0.524759 0.027405 ] [ 0.912875 0.361793 0.319334 ] [ 0.087125 0.861793 0.180666 ] [ 0.118133 0.258324 0.514803 ] [ 0.697919 0.643782 0.800974 ] [ 0.500679 0.763884 0.102153 ] [ 0.499321 0.263884 0.397847 ] [ 0.245827 0.024759 0.472595 ] [ 0.912875 0.138207 0.819334 ] [ 0.500679 0.736116 0.602153 ] [ 0.881867 0.741676 0.485197 ] [ 0.302081 0.143782 0.699026 ] [ 0.245827 0.475241 0.972595 ] [ 0.697919 0.856218 0.300974 ] [ 0.881867 0.758324 0.985197 ] [ 0.302081 0.356218 0.199026 ] [ 0.499321 0.236116 0.897847 ] [ 0.087125 0.638207 0.680666 ] [ 0.118133 0.241676 0.014803 ] ] } "species" { "source-value" [ "P" "P" "P" "P" "W" "W" "W" "W" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 6.9659803 "source-unit" "angstrom" } "b" { "source-value" 13.76977489 "source-unit" "angstrom" } "c" { "source-value" 13.51270276 "source-unit" "angstrom" } "beta" { "source-value" 92.55594054 "source-unit" "degree" } }