{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm2m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.99228 ] [ 0.5 0.5 0.001185 ] [ 0 0.5 0.835719 ] [ 0.5 0 0.172254 ] [ 0.5 0 0.832405 ] [ 0 0.5 0.166157 ] [ 0 0.5 0.49228 ] [ 0.5 0 0.501185 ] [ 0 0 0.335719 ] [ 0.5 0.5 0.672254 ] [ 0.5 0.5 0.332405 ] [ 0 0 0.666157 ] [ 0 0.307219 0.000369 ] [ 0 0.191727 0.831669 ] [ 0 0.692781 0.000369 ] [ 0.5 0.5 0.899502 ] [ 0.5 0.5 0.774707 ] [ 0.5 0 0.930478 ] [ 0 0.808273 0.831669 ] [ 0 0.191245 0.167392 ] [ 0.5 0.5 0.229967 ] [ 0.5 0.5 0.103056 ] [ 0 0.808755 0.167392 ] [ 0 0.807219 0.500369 ] [ 0 0.691727 0.331669 ] [ 0 0.192781 0.500369 ] [ 0.5 0 0.399502 ] [ 0.5 0 0.274707 ] [ 0.5 0.5 0.430478 ] [ 0 0.308273 0.331669 ] [ 0 0.691245 0.667392 ] [ 0.5 0 0.729967 ] [ 0.5 0 0.603056 ] [ 0 0.308755 0.667392 ] [ 0.5 0 0.064649 ] [ 0.5 0.5 0.564649 ] ] } "species" { "source-value" [ "Fe" "Fe" "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" "O" "O" "O" "O" "O" "O" "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" 2.98370144 "source-unit" "angstrom" } "b" { "source-value" 6.50409518 "source-unit" "angstrom" } "c" { "source-value" 19.84075162 "source-unit" "angstrom" } }