{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cmce" } "basis-atom-coordinates" { "source-value" [ [ 0 0.831629 0.501971 ] [ 0.5 0.831629 0.998029 ] [ 0.5 0.168371 0.001971 ] [ 0 0.168371 0.498029 ] [ 0.5 0.331629 0.501971 ] [ 0 0.331629 0.998029 ] [ 0 0.668371 0.001971 ] [ 0.5 0.668371 0.498029 ] [ 0 0 0 ] [ 0.5 0 0.5 ] [ 0.5 0.5 0 ] [ 0 0.5 0.5 ] [ 0.75 0.967408 0.75 ] [ 0 0.894229 0.070152 ] [ 0.25 0.967408 0.75 ] [ 0.5 0.894229 0.429848 ] [ 0.75 0.249996 0.75 ] [ 0.25 0.750004 0.25 ] [ 0.25 0.249996 0.75 ] [ 0.75 0.750004 0.25 ] [ 0.5 0.105771 0.570152 ] [ 0.75 0.032592 0.25 ] [ 0 0.105771 0.929848 ] [ 0.25 0.032592 0.25 ] [ 0.25 0.467408 0.75 ] [ 0.5 0.394229 0.070152 ] [ 0.75 0.467408 0.75 ] [ 0 0.394229 0.429848 ] [ 0.25 0.749996 0.75 ] [ 0.75 0.250004 0.25 ] [ 0.75 0.749996 0.75 ] [ 0.25 0.250004 0.25 ] [ 0 0.605771 0.570152 ] [ 0.25 0.532592 0.25 ] [ 0.5 0.605771 0.929848 ] [ 0.75 0.532592 0.25 ] ] } "species" { "source-value" [ "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Se" "Se" "Se" "Se" "O" "O" "O" "O" "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" 5.36883135 "source-unit" "angstrom" } "b" { "source-value" 16.12858495 "source-unit" "angstrom" } "c" { "source-value" 5.37973517 "source-unit" "angstrom" } }