{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.101148 0.75 0.201749 ] [ 0.898852 0.25 0.798251 ] [ 0.288779 0.75 0.89519 ] [ 0.711221 0.25 0.10481 ] [ 0.514648 0.75 0.709557 ] [ 0.485352 0.25 0.290443 ] [ 0.214121 0.75 0.567302 ] [ 0.785879 0.25 0.432698 ] [ 0.060097 0.75 0.898563 ] [ 0.939903 0.25 0.101437 ] [ 0.308679 0.75 0.310803 ] [ 0.691321 0.25 0.689197 ] [ 0.608689 0.75 0.434146 ] [ 0.391311 0.25 0.565854 ] [ 0.848856 0.75 0.278972 ] [ 0.151144 0.25 0.721028 ] [ 0.255955 0.25 0.080472 ] [ 0.744045 0.75 0.919528 ] [ 0.096756 0.25 0.415423 ] [ 0.903244 0.75 0.584577 ] [ 0.468981 0.25 0.871743 ] [ 0.531019 0.75 0.128257 ] [ 0.985844 0.75 0.427331 ] [ 0.014156 0.25 0.572669 ] [ 0.665423 0.75 0.27047 ] [ 0.334577 0.25 0.72953 ] [ 0.555055 0.75 0.951991 ] [ 0.444945 0.25 0.048009 ] [ 0.053318 0.75 0.719 ] [ 0.946682 0.25 0.281 ] [ 0.424892 0.75 0.472345 ] [ 0.575108 0.25 0.527655 ] [ 0.920857 0.75 0.001867 ] [ 0.079143 0.25 0.998133 ] [ 0.720382 0.75 0.599193 ] [ 0.279618 0.25 0.400807 ] [ 0.342407 0.75 0.13923 ] [ 0.657593 0.25 0.86077 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "As" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 13.078537987 "source-unit" "angstrom" } "b" { "source-value" 4.12424183 "source-unit" "angstrom" } "c" { "source-value" 13.6351753276 "source-unit" "angstrom" } "beta" { "source-value" 98.1436307291 "source-unit" "degree" } }