{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I2mm" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.867682 ] [ 0.5 0.5 0.367682 ] [ 0 0.253607 0.502135 ] [ 0 0.746393 0.502135 ] [ 0.5 0.753607 0.002135 ] [ 0.5 0.246393 0.002135 ] [ 0.247448 0.5 0.74857 ] [ 0.752552 0.5 0.74857 ] [ 0.5 0 0.629216 ] [ 0.747448 0 0.24857 ] [ 0.252552 0 0.24857 ] [ 0 0.5 0.129216 ] [ 0.2747 0 0.008642 ] [ 0.2253 0.5 0.508642 ] [ 0 0.271664 0.731029 ] [ 0.5 0.228336 0.231029 ] [ 0 0.771994 0.269287 ] [ 0.5 0.728006 0.769287 ] [ 0.275059 0.5 0.991888 ] [ 0.224941 0 0.491888 ] [ 0.7747 0.5 0.508642 ] [ 0.7253 0 0.008642 ] [ 0.5 0.771664 0.231029 ] [ 0 0.728336 0.731029 ] [ 0.5 0.271994 0.769287 ] [ 0 0.228006 0.269287 ] [ 0.775059 0 0.491888 ] [ 0.724941 0.5 0.991888 ] ] } "species" { "source-value" [ "Li" "Li" "Mn" "Mn" "Mn" "Mn" "Fe" "Fe" "Fe" "Fe" "Fe" "Fe" "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" 6.03321285 "source-unit" "angstrom" } "b" { "source-value" 6.0619594 "source-unit" "angstrom" } "c" { "source-value" 8.4280825 "source-unit" "angstrom" } }