{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pbam" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0 0 ] [ 0 0 0.5 ] [ 0.5 0.007595 0.279872 ] [ 0.5 0.492405 0.779872 ] [ 0.5 0.5 0.5 ] [ 0 0.5 0 ] [ 0.5 0.507595 0.220128 ] [ 0.5 0.992405 0.720128 ] [ 0 0.245512 0.113338 ] [ 0 0.254488 0.613338 ] [ 0 0.745512 0.386662 ] [ 0 0.754488 0.886662 ] [ 0 0.229012 0.861244 ] [ 0 0.270988 0.361244 ] [ 0 0.729012 0.638756 ] [ 0 0.770988 0.138756 ] [ 0.5 0.119919 0.142229 ] [ 0.5 0.125818 0.580468 ] [ 0 0.13441 0.361011 ] [ 0 0.155751 0.770313 ] [ 0 0.155068 0.95182 ] [ 0 0.344932 0.45182 ] [ 0 0.344249 0.270313 ] [ 0 0.36559 0.861011 ] [ 0.5 0.374182 0.080468 ] [ 0.5 0.380081 0.642229 ] [ 0.5 0.619919 0.357771 ] [ 0.5 0.625818 0.919532 ] [ 0 0.63441 0.138989 ] [ 0 0.655751 0.729687 ] [ 0 0.655068 0.54818 ] [ 0 0.844932 0.04818 ] [ 0 0.844249 0.229687 ] [ 0 0.86559 0.638989 ] [ 0.5 0.874182 0.419532 ] [ 0.5 0.880081 0.857771 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Fe" "Fe" "Fe" "Fe" "C" "C" "C" "C" "O" "O" "O" "O" "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" 2.91453823 "source-unit" "angstrom" } "b" { "source-value" 9.34087209 "source-unit" "angstrom" } "c" { "source-value" 12.29231626 "source-unit" "angstrom" } }