{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.984573 0.446438 0.25401 ] [ 0.515427 0.946438 0.24599 ] [ 0.015427 0.553562 0.74599 ] [ 0.484573 0.053562 0.75401 ] [ 0.5 0.5 0 ] [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0 0 0 ] [ 0.33644 0.767707 0.567023 ] [ 0.16356 0.267707 0.932977 ] [ 0.66356 0.232293 0.432977 ] [ 0.83644 0.732293 0.067023 ] [ 0.772638 0.674299 0.452555 ] [ 0.727362 0.174299 0.047445 ] [ 0.227362 0.325701 0.547445 ] [ 0.272638 0.825701 0.952555 ] [ 0.891863 0.950644 0.781748 ] [ 0.608137 0.450644 0.718252 ] [ 0.108137 0.049356 0.218252 ] [ 0.391863 0.549356 0.281748 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Al" "Al" "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" 5.47281556132 "source-unit" "angstrom" } "b" { "source-value" 5.68110953 "source-unit" "angstrom" } "c" { "source-value" 7.88481135871 "source-unit" "angstrom" } "beta" { "source-value" 90.2082962112 "source-unit" "degree" } }