{ "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 0 ] [ 0.868476 0.803495 0.164187 ] [ 0.5 0.5 0.5 ] [ 0.834221 0.815082 0.676 ] [ 0.165779 0.184918 0.324 ] [ 0.131524 0.196505 0.835813 ] [ 0.263638 0.279714 0.536623 ] [ 0.936001 0.935207 0.86822 ] [ 0.606546 0.591577 0.207324 ] [ 0.393454 0.408423 0.792676 ] [ 0.736362 0.720286 0.463377 ] [ 0.063999 0.064793 0.13178 ] [ 0.158376 0.521608 0.159616 ] [ 0.841624 0.478392 0.840384 ] [ 0.530582 0.131657 0.168125 ] [ 0.19462 0.816569 0.495622 ] [ 0.80538 0.183431 0.504378 ] [ 0.469418 0.868343 0.831875 ] ] } "species" { "source-value" [ "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 5.60498378 "source-unit" "angstrom" } "b" { "source-value" 5.63701883 "source-unit" "angstrom" } "c" { "source-value" 7.08184944 "source-unit" "angstrom" } "alpha" { "source-value" 73.82075597 "source-unit" "degree" } "beta" { "source-value" 73.21165794 "source-unit" "degree" } "gamma" { "source-value" 76.93387977 "source-unit" "degree" } }