{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pnma" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0.5 0.5 0.5 ] [ 0.75 0.835087 0.71496 ] [ 0.25 0.664913 0.21496 ] [ 0.75 0.335087 0.78504 ] [ 0.25 0.164913 0.28504 ] [ 0.25 0.874726 0.607737 ] [ 0.75 0.625274 0.107737 ] [ 0.25 0.374726 0.892263 ] [ 0.75 0.125274 0.392263 ] [ 0.75 0.946431 0.49264 ] [ 0.25 0.892332 0.171398 ] [ 0.441067 0.864679 0.724068 ] [ 0.058933 0.864679 0.724068 ] [ 0.75 0.785662 0.979259 ] [ 0.25 0.714338 0.479259 ] [ 0.941067 0.635321 0.224068 ] [ 0.558933 0.635321 0.224068 ] [ 0.75 0.607668 0.671398 ] [ 0.25 0.553569 0.99264 ] [ 0.75 0.446431 0.00736 ] [ 0.25 0.392331 0.328602 ] [ 0.441067 0.364679 0.775932 ] [ 0.058933 0.364679 0.775932 ] [ 0.75 0.285662 0.520741 ] [ 0.25 0.214338 0.020741 ] [ 0.941067 0.135321 0.275932 ] [ 0.558933 0.135321 0.275932 ] [ 0.75 0.107669 0.828602 ] [ 0.25 0.053569 0.50736 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Ti" "Ti" "Ti" "Ti" "P" "P" "P" "P" "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" 6.54778448 "source-unit" "angstrom" } "b" { "source-value" 7.49628273 "source-unit" "angstrom" } "c" { "source-value" 7.81701118 "source-unit" "angstrom" } }