{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.053055 0.065539 0.070302 ] [ 0.017002 0.235334 0.575912 ] [ 0.017002 0.764666 0.075912 ] [ 0.053055 0.934461 0.570302 ] [ 0.553055 0.565539 0.070302 ] [ 0.517002 0.735334 0.575912 ] [ 0.517002 0.264666 0.075912 ] [ 0.553055 0.434461 0.570302 ] [ 0.494635 0.869368 0.076964 ] [ 0.494635 0.130632 0.576964 ] [ 0.994635 0.369368 0.076964 ] [ 0.994635 0.630632 0.576964 ] [ 0.25928 0.913223 0.230102 ] [ 0.773128 0.912351 0.152474 ] [ 0.980523 0.241084 0.143562 ] [ 0.422372 0.875209 0.790684 ] [ 0.980523 0.758916 0.643562 ] [ 0.25928 0.086777 0.730102 ] [ 0.422372 0.124791 0.290684 ] [ 0.773128 0.087649 0.652474 ] [ 0.75928 0.413223 0.230102 ] [ 0.273128 0.412351 0.152474 ] [ 0.480523 0.741084 0.143562 ] [ 0.922372 0.375209 0.790684 ] [ 0.480523 0.258916 0.643562 ] [ 0.75928 0.586777 0.730102 ] [ 0.922372 0.624791 0.290684 ] [ 0.273128 0.587649 0.652474 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.36686585 "source-unit" "angstrom" } "b" { "source-value" 12.89760997 "source-unit" "angstrom" } "c" { "source-value" 5.57657498 "source-unit" "angstrom" } "beta" { "source-value" 91.42154309 "source-unit" "degree" } }