{ "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" [ [ 0.232973 0.75 0.089621 ] [ 0.744542 0.985687 0.273727 ] [ 0.744542 0.514313 0.273727 ] [ 0.255458 0.485687 0.726273 ] [ 0.255458 0.014313 0.726273 ] [ 0.767027 0.25 0.910379 ] [ 0.212272 0.25 0.34282 ] [ 0.787728 0.75 0.65718 ] [ 0.290765 0.75 0.421653 ] [ 0.709235 0.25 0.578347 ] [ 0.272603 0.25 0.062029 ] [ 0.727397 0.75 0.937971 ] [ 0.706382 0.75 0.07998 ] [ 0.047119 0.25 0.123556 ] [ 0.473299 0.25 0.152405 ] [ 0.221302 0.946527 0.314871 ] [ 0.221302 0.553473 0.314871 ] [ 0.603697 0.75 0.460956 ] [ 0.863558 0.25 0.421851 ] [ 0.136442 0.75 0.578149 ] [ 0.396303 0.25 0.539044 ] [ 0.778698 0.446527 0.685129 ] [ 0.778698 0.053473 0.685129 ] [ 0.526701 0.75 0.847595 ] [ 0.952881 0.75 0.876444 ] [ 0.293618 0.25 0.92002 ] ] } "species" { "source-value" [ "Na" "Na" "Na" "Na" "Na" "Na" "Cr" "Cr" "Si" "Si" "C" "C" "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" 5.19683403 "source-unit" "angstrom" } "b" { "source-value" 6.63856961 "source-unit" "angstrom" } "c" { "source-value" 8.96778362 "source-unit" "angstrom" } "beta" { "source-value" 91.40864403 "source-unit" "degree" } }