{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmcm" } "basis-atom-coordinates" { "source-value" [ [ 0 0.786831 0.75 ] [ 0 0.213169 0.25 ] [ 0.5 0.286831 0.75 ] [ 0.5 0.713169 0.25 ] [ 0 0.151829 0.75 ] [ 0.5 0.16145 0.005718 ] [ 0.5 0.83855 0.994282 ] [ 0 0.848171 0.25 ] [ 0.5 0.16145 0.494282 ] [ 0.5 0.83855 0.505718 ] [ 0.5 0.651829 0.75 ] [ 0 0.66145 0.005718 ] [ 0 0.33855 0.994282 ] [ 0.5 0.348171 0.25 ] [ 0 0.66145 0.494282 ] [ 0 0.33855 0.505718 ] [ 0.5 0.009482 0.75 ] [ 0 0 0 ] [ 0.5 0.990518 0.25 ] [ 0 0 0.5 ] [ 0 0.509482 0.75 ] [ 0.5 0.5 0 ] [ 0 0.490518 0.25 ] [ 0.5 0.5 0.5 ] [ 0.246413 0.24293 0.87648 ] [ 0.753587 0.24293 0.87648 ] [ 0.753587 0.75707 0.12352 ] [ 0.246413 0.75707 0.12352 ] [ 0.753587 0.75707 0.37648 ] [ 0.246413 0.24293 0.62352 ] [ 0.246413 0.75707 0.37648 ] [ 0.753587 0.24293 0.62352 ] [ 0.746413 0.74293 0.87648 ] [ 0.253587 0.74293 0.87648 ] [ 0.253587 0.25707 0.12352 ] [ 0.746413 0.25707 0.12352 ] [ 0.253587 0.25707 0.37648 ] [ 0.746413 0.74293 0.62352 ] [ 0.746413 0.25707 0.37648 ] [ 0.253587 0.74293 0.62352 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "Br" "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" 5.55648171 "source-unit" "angstrom" } "b" { "source-value" 12.95049112 "source-unit" "angstrom" } "c" { "source-value" 11.07732552 "source-unit" "angstrom" } }