{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbnm" } "basis-atom-coordinates" { "source-value" [ [ 0.982803 0.049573 0.25 ] [ 0.482803 0.450427 0.75 ] [ 0.517197 0.549573 0.25 ] [ 0.017197 0.950427 0.75 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.113976 0.44577 0.25 ] [ 0.613976 0.05423 0.75 ] [ 0.386024 0.94577 0.25 ] [ 0.886024 0.55423 0.75 ] [ 0.696001 0.30054 0.061669 ] [ 0.196001 0.19946 0.938331 ] [ 0.803999 0.80054 0.438331 ] [ 0.303999 0.69946 0.561669 ] [ 0.303999 0.69946 0.938331 ] [ 0.803999 0.80054 0.061669 ] [ 0.196001 0.19946 0.561669 ] [ 0.696001 0.30054 0.438331 ] ] } "species" { "source-value" [ "Tl" "Tl" "Tl" "Tl" "Fe" "Fe" "Fe" "Fe" "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" 5.41454549 "source-unit" "angstrom" } "b" { "source-value" 5.55344849 "source-unit" "angstrom" } "c" { "source-value" 7.9473371 "source-unit" "angstrom" } }