{ "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" [ [ 0.181851 0.946457 0.161141 ] [ 0.461039 0.374793 0.793065 ] [ 0.818149 0.053543 0.838859 ] [ 0.038961 0.874793 0.206935 ] [ 0.318149 0.446457 0.838859 ] [ 0.681851 0.553543 0.161141 ] [ 0.538961 0.625207 0.206935 ] [ 0.961039 0.125207 0.793065 ] [ 0.272108 0.136333 0.136028 ] [ 0.772108 0.363667 0.136028 ] [ 0.227892 0.636333 0.863972 ] [ 0.147766 0.928269 0.91384 ] [ 0.352234 0.428269 0.08616 ] [ 0.647766 0.571731 0.91384 ] [ 0.852234 0.071731 0.08616 ] [ 0.727892 0.863667 0.863972 ] [ 0.128385 0.046746 0.193594 ] [ 0.639175 0.338468 0.913779 ] [ 0.860825 0.838468 0.086221 ] [ 0.139175 0.161532 0.913779 ] [ 0.628385 0.453254 0.193594 ] [ 0.360825 0.661532 0.086221 ] [ 0.371615 0.546746 0.806406 ] [ 0.871615 0.953254 0.806406 ] [ 0.87178 0.16131 0.559203 ] [ 0.12822 0.83869 0.440797 ] [ 0.033587 0.424872 0.707589 ] [ 0.37178 0.33869 0.559203 ] [ 0.62822 0.66131 0.440797 ] [ 0.966413 0.575128 0.292411 ] [ 0.466413 0.924872 0.292411 ] [ 0.533587 0.075128 0.707589 ] ] } "species" { "source-value" [ "C" "C" "C" "C" "C" "C" "C" "C" "S" "S" "S" "S" "S" "S" "S" "S" "N" "N" "N" "N" "N" "N" "N" "N" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.69315651067 "source-unit" "angstrom" } "b" { "source-value" 13.94906739 "source-unit" "angstrom" } "c" { "source-value" 7.77210280898 "source-unit" "angstrom" } "beta" { "source-value" 114.349131948 "source-unit" "degree" } }