{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P6/mmm" } "basis-atom-coordinates" { "source-value" [ [ 0.333333 0.666667 0 ] [ 0.666667 0.333333 0 ] [ 0 0 0.5 ] [ 0 0 0.156192 ] [ 0.333333 0.666667 0.656551 ] [ 0.666667 0.333333 0.656551 ] [ 0.666667 0.333333 0.343449 ] [ 0.333333 0.666667 0.343449 ] [ 0.669793 0 0.5 ] [ 0.669793 0.669793 0.5 ] [ 0 0.330207 0.5 ] [ 0 0.669793 0.5 ] [ 0.330207 0.330207 0.5 ] [ 0.330207 0 0.5 ] [ 0.662833 0 0 ] [ 0.662833 0.662833 0 ] [ 0 0.337167 0 ] [ 0 0.662833 0 ] [ 0.337167 0.337167 0 ] [ 0 0 0.843808 ] [ 0.337167 0 0 ] [ 0 0.5 0.74458 ] [ 0.5 0 0.74458 ] [ 0 0.5 0.25542 ] [ 0.5 0.5 0.25542 ] [ 0.5 0 0.25542 ] [ 0.16679 0.83321 0.752324 ] [ 0.16679 0.333581 0.752324 ] [ 0.666419 0.83321 0.752324 ] [ 0.333581 0.16679 0.752324 ] [ 0.83321 0.666419 0.247676 ] [ 0.83321 0.16679 0.752324 ] [ 0.83321 0.666419 0.752324 ] [ 0.16679 0.83321 0.247676 ] [ 0.666419 0.83321 0.247676 ] [ 0.333581 0.16679 0.247676 ] [ 0.83321 0.16679 0.247676 ] [ 0.16679 0.333581 0.247676 ] [ 0.5 0.5 0.74458 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 8.44204721393 "source-unit" "angstrom" } "c" { "source-value" 7.58626977 "source-unit" "angstrom" } }