{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6_3/m" } "basis-atom-coordinates" { "source-value" [ [ 0.502223 0.091731 0.75 ] [ 0.091731 0.589508 0.25 ] [ 0.908269 0.410492 0.75 ] [ 0.589508 0.497777 0.75 ] [ 0.497777 0.908269 0.25 ] [ 0.333333 0.666667 0.75 ] [ 0.410492 0.502223 0.25 ] [ 0.666667 0.333333 0.25 ] [ 0.827747 0.790542 0.25 ] [ 0.962795 0.172253 0.25 ] [ 0.209458 0.037205 0.25 ] [ 0.790542 0.962795 0.75 ] [ 0.037205 0.827747 0.75 ] [ 0.172253 0.209458 0.75 ] [ 0.123615 0.35413 0.999009 ] [ 0.769486 0.123615 0.499009 ] [ 0.769486 0.123615 0.000991 ] [ 0.64587 0.769486 0.500991 ] [ 0.123615 0.35413 0.500991 ] [ 0.876385 0.64587 0.000991 ] [ 0.35413 0.230514 0.000991 ] [ 0.230514 0.876385 0.500991 ] [ 0.876385 0.64587 0.499009 ] [ 0.35413 0.230514 0.499009 ] [ 0.230514 0.876385 0.999009 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.64587 0.769486 0.999009 ] ] } "species" { "source-value" [ "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "Sn" "B" "B" "B" "B" "B" "B" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 9.3843787585 "source-unit" "angstrom" } "c" { "source-value" 5.69291211 "source-unit" "angstrom" } }