{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.5 0.5 0.5 ] [ 0.164971 0.5 0.850002 ] [ 0.835029 0.5 0.149998 ] [ 0.664971 0 0.850002 ] [ 0.335029 0 0.149998 ] [ 0.109639 0.676703 0.749416 ] [ 0.22254 0 0.215119 ] [ 0.160949 0.5 0.108717 ] [ 0.890361 0.676703 0.250584 ] [ 0.77746 0 0.784881 ] [ 0.109639 0.323297 0.749416 ] [ 0.890361 0.323297 0.250584 ] [ 0.839051 0.5 0.891283 ] [ 0.609639 0.176703 0.749416 ] [ 0.72254 0.5 0.215119 ] [ 0.660949 0 0.108717 ] [ 0.390361 0.176703 0.250584 ] [ 0.27746 0.5 0.784881 ] [ 0.609639 0.823297 0.749416 ] [ 0.390361 0.823297 0.250584 ] [ 0.339051 0 0.891283 ] [ 0.158689 0.5 0.299204 ] [ 0.139679 0 0.260596 ] [ 0.069405 0.194646 0.675897 ] [ 0.930595 0.805354 0.324103 ] [ 0.860321 0 0.739404 ] [ 0.930595 0.194646 0.324103 ] [ 0.069405 0.805354 0.675897 ] [ 0.841311 0.5 0.700796 ] [ 0.658689 0 0.299204 ] [ 0.639679 0.5 0.260596 ] [ 0.569405 0.694646 0.675897 ] [ 0.430595 0.305354 0.324103 ] [ 0.360321 0.5 0.739404 ] [ 0.430595 0.694646 0.324103 ] [ 0.569405 0.305354 0.675897 ] [ 0.341311 0 0.700796 ] ] } "species" { "source-value" [ "Cu" "Cu" "B" "B" "B" "B" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.4138558546 "source-unit" "angstrom" } "b" { "source-value" 7.30810701878 "source-unit" "angstrom" } "c" { "source-value" 6.10543469016 "source-unit" "angstrom" } "beta" { "source-value" 93.8368219905 "source-unit" "degree" } }