{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-triclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-1" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.5 1 ] [ 0.476042 0.176369 0.355398 ] [ 0.523958 0.823631 0.644602 ] [ 0.022702 0.341946 0.689924 ] [ 0.977298 0.658054 0.310076 ] [ 0 0 0 ] [ 0.805748 0.712213 0.08865 ] [ 0.690761 0.535146 0.765395 ] [ 0.702025 0.874107 0.42448 ] [ 0.297975 0.125893 0.57552 ] [ 0.309239 0.464854 0.234605 ] [ 0.194252 0.287787 0.91135 ] [ 0.807919 0.368608 0.439184 ] [ 0.796799 0.035206 0.773801 ] [ 0.701962 0.200899 0.111771 ] [ 0.298038 0.799101 0.888229 ] [ 0.203201 0.964794 0.226199 ] [ 0.192081 0.631392 0.560816 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "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" 4.67637478 "source-unit" "angstrom" } "b" { "source-value" 5.6283596 "source-unit" "angstrom" } "c" { "source-value" 7.88812563 "source-unit" "angstrom" } "alpha" { "source-value" 85.44725803 "source-unit" "degree" } "beta" { "source-value" 88.72288352 "source-unit" "degree" } "gamma" { "source-value" 88.25721807 "source-unit" "degree" } }