{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.004566 0 0.016603 ] [ 0.503272 0 0.020531 ] [ 0.504566 0.5 0.016603 ] [ 0.003272 0.5 0.020531 ] [ 0.875744 0 0.31839 ] [ 0.377498 0 0.320658 ] [ 0.887351 0.764003 0.686035 ] [ 0.887351 0.235997 0.686035 ] [ 0.74952 0.249053 0.017334 ] [ 0.74952 0.750947 0.017334 ] [ 0.136255 0.767647 0.324572 ] [ 0.136255 0.232353 0.324572 ] [ 0.609466 0 0.676444 ] [ 0.147439 0 0.682259 ] [ 0.375744 0.5 0.31839 ] [ 0.877498 0.5 0.320658 ] [ 0.387351 0.264003 0.686035 ] [ 0.387351 0.735997 0.686035 ] [ 0.24952 0.749053 0.017334 ] [ 0.24952 0.250947 0.017334 ] [ 0.636255 0.267647 0.324572 ] [ 0.636255 0.732353 0.324572 ] [ 0.109466 0.5 0.676444 ] [ 0.647439 0.5 0.682259 ] [ 0.834184 0 0.099229 ] [ 0.33875 0 0.097992 ] [ 0.38177 0 0.707387 ] [ 0.800719 0.244367 0.268614 ] [ 0.800719 0.755633 0.268614 ] [ 0.916814 0.773085 0.898079 ] [ 0.916814 0.226915 0.898079 ] [ 0.222067 0 0.395458 ] [ 0.76405 0 0.655608 ] [ 0.108605 0.762095 0.105936 ] [ 0.108605 0.237905 0.105936 ] [ 0.541181 0 0.275968 ] [ 0.640036 0 0.893114 ] [ 0.149857 0 0.89349 ] [ 0.027062 0 0.277611 ] [ 0.047914 0.212287 0.642416 ] [ 0.047914 0.787713 0.642416 ] [ 0.334184 0.5 0.099229 ] [ 0.83875 0.5 0.097992 ] [ 0.88177 0.5 0.707387 ] [ 0.300719 0.744367 0.268614 ] [ 0.300719 0.255633 0.268614 ] [ 0.416814 0.273085 0.898079 ] [ 0.416814 0.726915 0.898079 ] [ 0.722067 0.5 0.395458 ] [ 0.26405 0.5 0.655608 ] [ 0.608605 0.262095 0.105936 ] [ 0.608605 0.737905 0.105936 ] [ 0.041181 0.5 0.275968 ] [ 0.140036 0.5 0.893114 ] [ 0.649857 0.5 0.89349 ] [ 0.527062 0.5 0.277611 ] [ 0.547914 0.712287 0.642416 ] [ 0.547914 0.287713 0.642416 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "Bi" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 13.52291272 "source-unit" "angstrom" } "b" { "source-value" 8.09026791 "source-unit" "angstrom" } "c" { "source-value" 9.87009885 "source-unit" "angstrom" } "beta" { "source-value" 100.82995991 "source-unit" "degree" } }