{ "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" [ [ 0.847083 0.531782 0.26337 ] [ 0.652917 0.031782 0.73663 ] [ 0.152917 0.468218 0.73663 ] [ 0.347083 0.968218 0.26337 ] [ 0.86219 0.96079 0.165222 ] [ 0.63781 0.46079 0.834778 ] [ 0.13781 0.03921 0.834778 ] [ 0.36219 0.53921 0.165222 ] [ 0.752616 0.804191 0.135991 ] [ 0.747384 0.304191 0.864009 ] [ 0.247384 0.195809 0.864009 ] [ 0.252616 0.695809 0.135991 ] [ 0.655563 0.957509 0.091407 ] [ 0.844437 0.457509 0.908593 ] [ 0.344437 0.042491 0.908593 ] [ 0.155563 0.542491 0.091407 ] [ 0.841769 0.895718 0.027996 ] [ 0.658231 0.395718 0.972004 ] [ 0.158231 0.104282 0.972004 ] [ 0.341769 0.604282 0.027996 ] [ 0.757842 0.879907 0.386641 ] [ 0.742158 0.379907 0.613359 ] [ 0.242158 0.120093 0.613359 ] [ 0.257842 0.620093 0.386641 ] [ 0.84927 0.739496 0.454854 ] [ 0.65073 0.239496 0.545146 ] [ 0.15073 0.260504 0.545146 ] [ 0.34927 0.760504 0.454854 ] [ 0.991868 0.869142 0.417817 ] [ 0.508132 0.369142 0.582183 ] [ 0.008132 0.130858 0.582183 ] [ 0.491868 0.630858 0.417817 ] [ 0.849943 0.894207 0.525782 ] [ 0.650057 0.394207 0.474218 ] [ 0.150057 0.105793 0.474218 ] [ 0.349943 0.605793 0.525782 ] [ 0.549817 0.774275 0.844393 ] [ 0.950183 0.274275 0.155607 ] [ 0.450183 0.225725 0.155607 ] [ 0.049817 0.725725 0.844393 ] [ 0.623761 0.730577 0.726526 ] [ 0.876239 0.230577 0.273474 ] [ 0.376239 0.269423 0.273474 ] [ 0.123761 0.769423 0.726526 ] [ 0.778404 0.904377 0.104834 ] [ 0.721596 0.404377 0.895166 ] [ 0.221596 0.095623 0.895166 ] [ 0.278404 0.595623 0.104834 ] [ 0.864543 0.84605 0.446584 ] [ 0.635457 0.34605 0.553416 ] [ 0.135457 0.15395 0.553416 ] [ 0.364543 0.65395 0.446584 ] [ 0.70532 0.617219 0.167538 ] [ 0.79468 0.117219 0.832462 ] [ 0.29468 0.382781 0.832462 ] [ 0.20532 0.882781 0.167538 ] [ 0.536047 0.873588 0.29219 ] [ 0.963953 0.373588 0.70781 ] [ 0.463953 0.126412 0.70781 ] [ 0.036047 0.626412 0.29219 ] [ 0.55148 0.909167 0.859819 ] [ 0.94852 0.409167 0.140181 ] [ 0.44852 0.090833 0.140181 ] [ 0.05148 0.590833 0.859819 ] [ 0.672442 0.837391 0.665902 ] [ 0.827558 0.337391 0.334098 ] [ 0.327558 0.162609 0.334098 ] [ 0.172442 0.662609 0.665902 ] [ 0.994829 0.813069 0.912896 ] [ 0.505171 0.313069 0.087104 ] [ 0.005171 0.186931 0.087104 ] [ 0.494829 0.686931 0.912896 ] [ 0.631298 0.607041 0.696419 ] [ 0.868702 0.107041 0.303581 ] [ 0.368702 0.392959 0.303581 ] [ 0.131298 0.892959 0.696419 ] [ 0.729228 0.574222 0.403193 ] [ 0.770772 0.074222 0.596807 ] [ 0.270772 0.425778 0.596807 ] [ 0.229228 0.925778 0.403193 ] ] } "species" { "source-value" [ "V" "V" "V" "V" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "C" "C" "C" "C" "C" "C" "C" "C" "N" "N" "N" "N" "N" "N" "N" "N" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.29852291 "source-unit" "angstrom" } "b" { "source-value" 9.5838241 "source-unit" "angstrom" } "c" { "source-value" 11.44350965 "source-unit" "angstrom" } "beta" { "source-value" 95.02434682 "source-unit" "degree" } }