{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmmn" } "basis-atom-coordinates" { "source-value" [ [ 0.486914 0.5 0.773169 ] [ 0 0.75 0.75 ] [ 0 0.25 0.75 ] [ 0.513086 0 0.726831 ] [ 0.513086 0 0.273169 ] [ 0 0.75 0.25 ] [ 0 0.25 0.25 ] [ 0.486914 0.5 0.226831 ] [ 0.467547 0 0 ] [ 0.860921 0.5 0 ] [ 0.139079 0 0.5 ] [ 0.532453 0.5 0.5 ] [ 0.666567 0.250942 0.871506 ] [ 0.666567 0.749058 0.871506 ] [ 0.146152 0.5 0.856093 ] [ 0.200237 0 0.849378 ] [ 0.799763 0.5 0.650622 ] [ 0.853848 0 0.643907 ] [ 0.333433 0.750942 0.628494 ] [ 0.333433 0.249058 0.628494 ] [ 0.333433 0.750942 0.371506 ] [ 0.333433 0.249058 0.371506 ] [ 0.853848 0 0.356093 ] [ 0.799763 0.5 0.349378 ] [ 0.200237 0 0.150622 ] [ 0.146152 0.5 0.143907 ] [ 0.666567 0.749058 0.128494 ] [ 0.666567 0.250942 0.128494 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Mn" "Mn" "Mn" "Mn" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.07119118 "source-unit" "angstrom" } "b" { "source-value" 5.81000999 "source-unit" "angstrom" } "c" { "source-value" 10.49041693 "source-unit" "angstrom" } }