{ "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" [ [ 0.5 0.244559 0.75 ] [ 0.5 0.755441 0.25 ] [ 0 0.744559 0.75 ] [ 0 0.255441 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.5 0.040827 0.25 ] [ 0.5 0.959173 0.75 ] [ 0 0.540827 0.25 ] [ 0 0.459173 0.75 ] [ 0 0.937452 0.25 ] [ 0 0.062548 0.75 ] [ 0.5 0.878877 0.551511 ] [ 0.5 0.878877 0.948489 ] [ 0.5 0.121123 0.051511 ] [ 0.5 0.121123 0.448489 ] [ 0.5 0.437452 0.25 ] [ 0.5 0.562548 0.75 ] [ 0 0.378877 0.551511 ] [ 0 0.378877 0.948489 ] [ 0 0.621123 0.051511 ] [ 0 0.621123 0.448489 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "La" "La" "La" "La" "Hg" "Hg" "Hg" "Hg" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 4.48917234 "source-unit" "angstrom" } "b" { "source-value" 16.32032684 "source-unit" "angstrom" } "c" { "source-value" 11.57093928 "source-unit" "angstrom" } }