{ "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" [ [ 0.998884 0.382916 0.081847 ] [ 0.001116 0.882916 0.418153 ] [ 0.001116 0.617084 0.918153 ] [ 0.998884 0.117084 0.581847 ] [ 0.705399 0.555993 0.179789 ] [ 0.294601 0.055993 0.320211 ] [ 0.294601 0.444007 0.820211 ] [ 0.705399 0.944007 0.679789 ] [ 0.90119 0.333005 0.190188 ] [ 0.09881 0.833005 0.309812 ] [ 0.09881 0.666995 0.809812 ] [ 0.90119 0.166995 0.690188 ] [ 0.848194 0.580419 0.05971 ] [ 0.151806 0.080419 0.44029 ] [ 0.151806 0.419581 0.94029 ] [ 0.848194 0.919581 0.55971 ] [ 0.671574 0.817181 0.051715 ] [ 0.328426 0.317181 0.448285 ] [ 0.328426 0.182819 0.948285 ] [ 0.671574 0.682819 0.551715 ] [ 0.768991 0.299506 0.309042 ] [ 0.231009 0.799506 0.190958 ] [ 0.231009 0.700494 0.690958 ] [ 0.768991 0.200494 0.809042 ] [ 0.744314 0.645923 0.09857 ] [ 0.255686 0.145923 0.40143 ] [ 0.255686 0.354077 0.90143 ] [ 0.744314 0.854077 0.59857 ] [ 0.788686 0.393593 0.220802 ] [ 0.211314 0.893593 0.279198 ] [ 0.211314 0.606407 0.779198 ] [ 0.788686 0.106407 0.720802 ] [ 0.916507 0.421617 0.10588 ] [ 0.083493 0.921617 0.39412 ] [ 0.083493 0.578383 0.89412 ] [ 0.916507 0.078383 0.60588 ] [ 0.874581 0.661528 0.98903 ] [ 0.125419 0.161528 0.51097 ] [ 0.125419 0.338472 0.01097 ] [ 0.874581 0.838472 0.48903 ] [ 0.976775 0.207884 0.233653 ] [ 0.023225 0.707884 0.266347 ] [ 0.023225 0.792116 0.766347 ] [ 0.976775 0.292116 0.733653 ] [ 0.706086 0.692194 0.251649 ] [ 0.293914 0.192194 0.248351 ] [ 0.293914 0.307806 0.748351 ] [ 0.706086 0.807806 0.751649 ] [ 0.575528 0.493622 0.148065 ] [ 0.424472 0.993622 0.351935 ] [ 0.424472 0.506378 0.851935 ] [ 0.575528 0.006378 0.648065 ] [ 0.655051 0.359297 0.328254 ] [ 0.344949 0.859297 0.171746 ] [ 0.344949 0.640703 0.671746 ] [ 0.655051 0.140703 0.828254 ] [ 0.762229 0.102921 0.297808 ] [ 0.237771 0.602921 0.202192 ] [ 0.237771 0.897079 0.702192 ] [ 0.762229 0.397079 0.797808 ] [ 0.869582 0.34131 0.388327 ] [ 0.130418 0.84131 0.111673 ] [ 0.130418 0.65869 0.611673 ] [ 0.869582 0.15869 0.888327 ] [ 0.752293 0.975247 0.060008 ] [ 0.247707 0.475247 0.439992 ] [ 0.247707 0.024753 0.939992 ] [ 0.752293 0.524753 0.560008 ] [ 0.573172 0.862366 0.094248 ] [ 0.426828 0.362366 0.405752 ] [ 0.426828 0.137634 0.905752 ] [ 0.573172 0.637634 0.594248 ] [ 0.61623 0.784791 0.955575 ] [ 0.38377 0.284791 0.544425 ] [ 0.38377 0.215209 0.044425 ] [ 0.61623 0.715209 0.455575 ] ] } "species" { "source-value" [ "H" "H" "H" "H" "C" "C" "C" "C" "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" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 10.4317162 "source-unit" "angstrom" } "b" { "source-value" 6.83530272 "source-unit" "angstrom" } "c" { "source-value" 14.07339029 "source-unit" "angstrom" } "beta" { "source-value" 104.54925075 "source-unit" "degree" } }