{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pm" } "basis-atom-coordinates" { "source-value" [ [ 0.98999 0.195319 0.004348 ] [ 0.01377 0 0.024197 ] [ 0.98999 0.804681 0.004348 ] [ 0.999166 0.600969 0.998858 ] [ 0.999166 0.399031 0.998858 ] [ 0.489944 0.104237 0.498178 ] [ 0.523074 0.698716 0.474272 ] [ 0.489944 0.895763 0.498178 ] [ 0.474002 0.5 0.524563 ] [ 0.523074 0.301284 0.474272 ] [ 0.805548 0.096205 0.202069 ] [ 0.805548 0.903795 0.202069 ] [ 0.816751 0.700511 0.177849 ] [ 0.816751 0.299489 0.177849 ] [ 0.307749 0.204462 0.297431 ] [ 0.312836 0 0.326217 ] [ 0.307749 0.795538 0.297431 ] [ 0.306362 0.59975 0.30678 ] [ 0.306362 0.40025 0.30678 ] [ 0.694785 0.202271 0.686777 ] [ 0.694785 0.797729 0.686777 ] [ 0.691173 0.599803 0.691351 ] [ 0.691173 0.400197 0.691351 ] [ 0.189835 0.098339 0.814892 ] [ 0.189835 0.901661 0.814892 ] [ 0.176088 0.5 0.822222 ] [ 0.793668 0.5 0.20523 ] [ 0.695644 0 0.707554 ] [ 0.202619 0.700344 0.792201 ] [ 0.202619 0.299656 0.792201 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 4.64727961 "source-unit" "angstrom" } "b" { "source-value" 15.07274809 "source-unit" "angstrom" } "c" { "source-value" 4.64977588 "source-unit" "angstrom" } "beta" { "source-value" 91.60148392 "source-unit" "degree" } }