{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbcn" } "basis-atom-coordinates" { "source-value" [ [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.8323 0.25 ] [ 0 0.1677 0.75 ] [ 0.5 0.3323 0.25 ] [ 0.5 0.6677 0.75 ] [ 0.197067 0.194684 0.589683 ] [ 0.197067 0.805316 0.089683 ] [ 0.238052 0.43383 0.824507 ] [ 0.238052 0.56617 0.324507 ] [ 0.261948 0.06617 0.324507 ] [ 0.261948 0.93383 0.824507 ] [ 0.302933 0.305316 0.089683 ] [ 0.302933 0.694684 0.589683 ] [ 0.697067 0.305316 0.410317 ] [ 0.697067 0.694684 0.910317 ] [ 0.738052 0.93383 0.675493 ] [ 0.738052 0.06617 0.175493 ] [ 0.761948 0.56617 0.175493 ] [ 0.761948 0.43383 0.675493 ] [ 0.802933 0.805316 0.410317 ] [ 0.802933 0.194684 0.910317 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "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" 4.7759971 "source-unit" "angstrom" } "b" { "source-value" 5.65517865 "source-unit" "angstrom" } "c" { "source-value" 10.27187874 "source-unit" "angstrom" } }