{ "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" [ [ 0.761963 0.25 0.083098 ] [ 0.256186 0.006176 0.260839 ] [ 0.256186 0.493824 0.260839 ] [ 0.743814 0.506176 0.739161 ] [ 0.743814 0.993824 0.739161 ] [ 0.238037 0.75 0.916902 ] [ 0.778586 0.75 0.366421 ] [ 0.221414 0.25 0.633579 ] [ 0.706205 0.25 0.417789 ] [ 0.293795 0.75 0.582211 ] [ 0.739522 0.75 0.074323 ] [ 0.260478 0.25 0.925677 ] [ 0.272747 0.25 0.056811 ] [ 0.941424 0.75 0.137527 ] [ 0.550751 0.75 0.145196 ] [ 0.766657 0.075294 0.333987 ] [ 0.766657 0.424706 0.333987 ] [ 0.439599 0.25 0.444485 ] [ 0.157087 0.75 0.444632 ] [ 0.842913 0.25 0.555368 ] [ 0.560401 0.75 0.555515 ] [ 0.233343 0.575294 0.666013 ] [ 0.233343 0.924706 0.666013 ] [ 0.449249 0.25 0.854804 ] [ 0.058576 0.25 0.862473 ] [ 0.727253 0.75 0.943189 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Ca" "Ca" "P" "P" "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" 5.75699221 "source-unit" "angstrom" } "b" { "source-value" 7.28391253 "source-unit" "angstrom" } "c" { "source-value" 9.90971543 "source-unit" "angstrom" } "beta" { "source-value" 91.36091237 "source-unit" "degree" } }