{ "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" [ [ 0.32533 0 0.331038 ] [ 0.997023 0 0.674617 ] [ 0.999577 0 0.330986 ] [ 0.666428 0 0.665338 ] [ 0.832557 0.5 0.997392 ] [ 0.82533 0.5 0.331038 ] [ 0.497023 0.5 0.674617 ] [ 0.499577 0.5 0.330986 ] [ 0.166428 0.5 0.665338 ] [ 0.332557 0 0.997392 ] [ 0.16375 0.5 0.000691 ] [ 0.16313 0.5 0.330308 ] [ 0.830303 0.5 0.6659 ] [ 0.000698 0 0.000911 ] [ 0.66375 0 0.000691 ] [ 0.66313 0 0.330308 ] [ 0.330303 0 0.6659 ] [ 0.500698 0.5 0.000911 ] [ 0.159513 0 0.160784 ] [ 0.825846 0 0.503791 ] [ 0.327161 0.5 0.16218 ] [ 0.9991 0.5 0.84416 ] [ 0.997825 0.5 0.50042 ] [ 0.002511 0.5 0.164808 ] [ 0.164738 0 0.839287 ] [ 0.167757 0 0.495203 ] [ 0.834601 0 0.827916 ] [ 0.659513 0.5 0.160784 ] [ 0.325846 0.5 0.503791 ] [ 0.827161 0 0.16218 ] [ 0.4991 0 0.84416 ] [ 0.497825 0 0.50042 ] [ 0.502511 0 0.164808 ] [ 0.664738 0.5 0.839287 ] [ 0.667757 0.5 0.495203 ] [ 0.334601 0.5 0.827916 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 17.12321748 "source-unit" "angstrom" } "b" { "source-value" 3.32966895 "source-unit" "angstrom" } "c" { "source-value" 9.90283095 "source-unit" "angstrom" } "beta" { "source-value" 124.82514954 "source-unit" "degree" } }