{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.227437 0.558613 0.743437 ] [ 0.772563 0.058613 0.756563 ] [ 0 0.5 0 ] [ 0 0 0.5 ] [ 0.227437 0.941387 0.243437 ] [ 0.772563 0.441387 0.256563 ] [ 0.5 0 0 ] [ 0.5 0.5 0.5 ] [ 0.388476 0.552618 0.274284 ] [ 0.611524 0.052618 0.225716 ] [ 0.611524 0.447382 0.725716 ] [ 0.388476 0.947382 0.774284 ] [ 0.737764 0.775609 0.570541 ] [ 0.262236 0.275609 0.929459 ] [ 0.262236 0.224391 0.429459 ] [ 0.737764 0.724391 0.070541 ] [ 0.835149 0.176158 0.050334 ] [ 0.164851 0.676158 0.449666 ] [ 0.164851 0.823842 0.949666 ] [ 0.835149 0.323842 0.550334 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Re" "Re" "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" 5.5745914 "source-unit" "angstrom" } "b" { "source-value" 5.85850317 "source-unit" "angstrom" } "c" { "source-value" 9.80476096 "source-unit" "angstrom" } "beta" { "source-value" 124.57993464 "source-unit" "degree" } }