{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmnn" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.204755 0.535013 ] [ 0 0.295245 0.035013 ] [ 0.5 0.795245 0.464987 ] [ 0 0.704755 0.964987 ] [ 0 0.012343 0.63922 ] [ 0 0.987657 0.36078 ] [ 0.5 0.487657 0.13922 ] [ 0.5 0.512343 0.86078 ] [ 0.5 0.034284 0.090795 ] [ 0.250961 0.748935 0.702122 ] [ 0.250961 0.251065 0.297878 ] [ 0.750961 0.248935 0.797878 ] [ 0.249039 0.751065 0.202122 ] [ 0.5 0.965716 0.909205 ] [ 0 0.534284 0.409205 ] [ 0.749039 0.251065 0.297878 ] [ 0 0.465716 0.590795 ] [ 0.750961 0.751065 0.202122 ] [ 0.249039 0.248935 0.797878 ] [ 0.749039 0.748935 0.702122 ] [ 0 0.210783 0.463233 ] [ 0 0.456749 0.217461 ] [ 0 0.957601 0.834548 ] [ 0.5 0.542399 0.334548 ] [ 0 0.543251 0.782539 ] [ 0.5 0.457601 0.665452 ] [ 0.5 0.710783 0.036767 ] [ 0.5 0.043251 0.717461 ] [ 0 0.042399 0.165452 ] [ 0.5 0.289217 0.963233 ] [ 0 0.789217 0.536767 ] [ 0.5 0.956749 0.282539 ] [ 0.697897 0.333764 0.911489 ] [ 0.201956 0.087071 0.120683 ] [ 0.794817 0.401394 0.178205 ] [ 0.802103 0.166236 0.411489 ] [ 0.5 0.359006 0.043717 ] [ 0.5 0.61676 0.677328 ] [ 0.5 0.891768 0.195735 ] [ 0 0.859006 0.456283 ] [ 0.697897 0.666236 0.088511 ] [ 0.302103 0.333764 0.911489 ] [ 0 0.384055 0.775713 ] [ 0.294817 0.901394 0.321795 ] [ 0 0.615945 0.224287 ] [ 0.298044 0.587071 0.379317 ] [ 0.302103 0.666236 0.088511 ] [ 0.5 0.115945 0.275713 ] [ 0 0.368116 0.478558 ] [ 0.5 0.385416 0.751224 ] [ 0.5 0.868116 0.021442 ] [ 0.705183 0.901394 0.321795 ] [ 0.294817 0.098606 0.678205 ] [ 0.5 0.640994 0.956283 ] [ 0.197897 0.833764 0.588511 ] [ 0.701956 0.587071 0.379317 ] [ 0.802103 0.833764 0.588511 ] [ 0 0.88324 0.177328 ] [ 0 0.885416 0.748776 ] [ 0.5 0.884055 0.724287 ] [ 0.205183 0.598606 0.821795 ] [ 0.794817 0.598606 0.821795 ] [ 0 0.11676 0.822672 ] [ 0.701956 0.412929 0.620683 ] [ 0.5 0.38324 0.322672 ] [ 0.201956 0.912929 0.879317 ] [ 0.298044 0.412929 0.620683 ] [ 0.798044 0.087071 0.120683 ] [ 0.5 0.614584 0.248776 ] [ 0 0.114584 0.251224 ] [ 0 0.140994 0.543717 ] [ 0 0.391768 0.304265 ] [ 0 0.631884 0.521442 ] [ 0.197897 0.166236 0.411489 ] [ 0.205183 0.401394 0.178205 ] [ 0.5 0.131884 0.978558 ] [ 0.5 0.108232 0.804265 ] [ 0 0.608232 0.695735 ] [ 0.798044 0.912929 0.879317 ] [ 0.705183 0.098606 0.678205 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Fe" "Fe" "Fe" "Fe" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "Co" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.22966863 "source-unit" "angstrom" } "b" { "source-value" 9.79101616 "source-unit" "angstrom" } "c" { "source-value" 16.82079498 "source-unit" "angstrom" } }