{ "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" [ [ 0.963931 0.96484 0.999665 ] [ 0.021119 0.020495 0.20005 ] [ 0.035345 0.009598 0.40506 ] [ 0.019587 0.969109 0.599865 ] [ 0.041414 0.020878 0.794438 ] [ 0.498712 0.499208 0.098943 ] [ 0.475126 0.508755 0.494016 ] [ 0.481024 0.4705 0.297366 ] [ 0.464995 0.517206 0.707552 ] [ 0.5021 0.493326 0.902307 ] [ 0.180378 0.816651 0.502521 ] [ 0.194049 0.812281 0.699722 ] [ 0.317763 0.317164 0.198828 ] [ 0.306793 0.301727 0.394696 ] [ 0.311916 0.312815 0.797827 ] [ 0.673786 0.672426 0.004437 ] [ 0.197932 0.792088 0.103273 ] [ 0.206319 0.80347 0.305044 ] [ 0.194312 0.804987 0.891758 ] [ 0.280221 0.279189 0.004717 ] [ 0.295941 0.305901 0.605943 ] [ 0.706896 0.703436 0.203702 ] [ 0.710773 0.712776 0.39163 ] [ 0.686224 0.692727 0.604187 ] [ 0.710817 0.71485 0.793312 ] [ 0.791668 0.198317 0.102843 ] [ 0.805162 0.193466 0.50453 ] [ 0.811315 0.200306 0.306446 ] [ 0.811162 0.187729 0.889086 ] [ 0.803221 0.203781 0.696239 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 4.76672505 "source-unit" "angstrom" } "b" { "source-value" 4.77642797 "source-unit" "angstrom" } "c" { "source-value" 15.63644961 "source-unit" "angstrom" } "alpha" { "source-value" 90.15364157 "source-unit" "degree" } "beta" { "source-value" 90.28295628 "source-unit" "degree" } "gamma" { "source-value" 91.33084014 "source-unit" "degree" } }