{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P1" } "basis-atom-coordinates" { "source-value" [ [ 0.956596 0.977951 0.994852 ] [ 0.026921 0.031966 0.811208 ] [ 0.98174 0.000537 0.596804 ] [ 0.998001 0.042923 0.399065 ] [ 0.002377 0.045099 0.196949 ] [ 0.493656 0.505855 0.898068 ] [ 0.507999 0.471432 0.506628 ] [ 0.486616 0.495711 0.694474 ] [ 0.493423 0.458394 0.301665 ] [ 0.520341 0.47584 0.098893 ] [ 0.791041 0.200264 0.899068 ] [ 0.808059 0.187152 0.501531 ] [ 0.817134 0.20232 0.298771 ] [ 0.804851 0.180487 0.09603 ] [ 0.315858 0.32706 0.798559 ] [ 0.294732 0.294182 0.603377 ] [ 0.315567 0.306066 0.403272 ] [ 0.318735 0.308076 0.197183 ] [ 0.673931 0.675751 0.997564 ] [ 0.693473 0.693698 0.603249 ] [ 0.190423 0.802348 0.901014 ] [ 0.810854 0.198625 0.704064 ] [ 0.289206 0.291949 0.000043 ] [ 0.702368 0.712673 0.794413 ] [ 0.705841 0.699204 0.401793 ] [ 0.709448 0.699042 0.200082 ] [ 0.197359 0.7981 0.499316 ] [ 0.190393 0.818175 0.702319 ] [ 0.195422 0.793526 0.099568 ] [ 0.207635 0.805594 0.30018 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.70809696 "source-unit" "angstrom" } "b" { "source-value" 4.71109411 "source-unit" "angstrom" } "c" { "source-value" 15.4384749 "source-unit" "angstrom" } "alpha" { "source-value" 90.35922253 "source-unit" "degree" } "beta" { "source-value" 90.02343221 "source-unit" "degree" } "gamma" { "source-value" 90.43228458 "source-unit" "degree" } }