{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.993398 0.681387 0.258702 ] [ 0.993398 0.318613 0.758702 ] [ 0.493398 0.181387 0.258702 ] [ 0.493398 0.818613 0.758702 ] [ 0.809224 0.109947 0.119449 ] [ 0.809224 0.890053 0.619449 ] [ 0.309224 0.609947 0.119449 ] [ 0.309224 0.390053 0.619449 ] [ 0.184547 0.901903 0.886346 ] [ 0.184547 0.098097 0.386346 ] [ 0.684547 0.401903 0.886346 ] [ 0.684547 0.598097 0.386346 ] [ 0.257192 0.226564 0.738077 ] [ 0.002397 0.183682 0.277675 ] [ 0.627676 0.957233 0.5214 ] [ 0.127991 0.070504 0.010732 ] [ 0.37047 0.955756 0.991893 ] [ 0.257192 0.773436 0.238077 ] [ 0.627676 0.042767 0.0214 ] [ 0.869335 0.953552 0.99457 ] [ 0.37047 0.044244 0.491893 ] [ 0.760569 0.80277 0.287755 ] [ 0.127991 0.929496 0.510732 ] [ 0.760569 0.19723 0.787755 ] [ 0.869335 0.046448 0.49457 ] [ 0.002397 0.816318 0.777675 ] [ 0.757192 0.726564 0.738077 ] [ 0.502397 0.683682 0.277675 ] [ 0.127676 0.457233 0.5214 ] [ 0.627991 0.570504 0.010732 ] [ 0.87047 0.455756 0.991893 ] [ 0.757192 0.273436 0.238077 ] [ 0.127676 0.542767 0.0214 ] [ 0.369335 0.453552 0.99457 ] [ 0.87047 0.544244 0.491893 ] [ 0.260569 0.30277 0.287755 ] [ 0.627991 0.429496 0.510732 ] [ 0.260569 0.69723 0.787755 ] [ 0.369335 0.546448 0.49457 ] [ 0.502397 0.316318 0.777675 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Fe" "Fe" "Fe" "Fe" "Cu" "Cu" "Cu" "Cu" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.8563825382 "source-unit" "angstrom" } "b" { "source-value" 10.1939189895 "source-unit" "angstrom" } "c" { "source-value" 5.73360107102 "source-unit" "angstrom" } "beta" { "source-value" 118.81110605 "source-unit" "degree" } }