{ "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" [ [ 0.5 0 0 ] [ 0.5 0 0.5 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.983265 0.051605 0.25 ] [ 0.483265 0.448395 0.75 ] [ 0.516735 0.551605 0.25 ] [ 0.016735 0.948395 0.75 ] [ 0.626648 0.081197 0.75 ] [ 0.178036 0.181455 0.572271 ] [ 0.178036 0.181455 0.927729 ] [ 0.678036 0.318545 0.427729 ] [ 0.678036 0.318545 0.072271 ] [ 0.126648 0.418803 0.25 ] [ 0.873352 0.581197 0.75 ] [ 0.321964 0.681455 0.572271 ] [ 0.321964 0.681455 0.927729 ] [ 0.821964 0.818545 0.072271 ] [ 0.821964 0.818545 0.427729 ] [ 0.373352 0.918803 0.25 ] ] } "species" { "source-value" [ "Lu" "Lu" "Lu" "Lu" "Tl" "Tl" "Tl" "Tl" "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" 5.69520019 "source-unit" "angstrom" } "b" { "source-value" 5.80755955 "source-unit" "angstrom" } "c" { "source-value" 8.42578304 "source-unit" "angstrom" } }