{ "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 0 0 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0.993257 0.25 0.72683 ] [ 0.506743 0.25 0.22683 ] [ 0.493257 0.75 0.77317 ] [ 0.006743 0.75 0.27317 ] [ 0.940982 0.75 0.593359 ] [ 0.559018 0.75 0.093359 ] [ 0.440982 0.25 0.906641 ] [ 0.059018 0.25 0.406641 ] [ 0.313943 0.25 0.055889 ] [ 0.777689 0.25 0.897497 ] [ 0.71628 0.964829 0.171099 ] [ 0.71628 0.535171 0.171099 ] [ 0.78372 0.964829 0.671099 ] [ 0.78372 0.535171 0.671099 ] [ 0.722311 0.25 0.397497 ] [ 0.186057 0.25 0.555889 ] [ 0.813943 0.75 0.444111 ] [ 0.277689 0.75 0.602503 ] [ 0.28372 0.464829 0.828901 ] [ 0.28372 0.035171 0.828901 ] [ 0.21628 0.464829 0.328901 ] [ 0.21628 0.035171 0.328901 ] [ 0.222311 0.75 0.102503 ] [ 0.686057 0.75 0.944111 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "Si" "Si" "Si" "Si" "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" 4.80850767 "source-unit" "angstrom" } "b" { "source-value" 5.88527722 "source-unit" "angstrom" } "c" { "source-value" 10.20232501 "source-unit" "angstrom" } }