{ "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" [ [ 0.049842 0.5 0.756196 ] [ 0.960227 0.5 0.246419 ] [ 0.549842 0 0.756196 ] [ 0.460227 0 0.246419 ] [ 0.130566 0 0.094459 ] [ 0.170841 0 0.423542 ] [ 0.23571 0 0.759006 ] [ 0.77786 0 0.242828 ] [ 0.845323 0 0.559045 ] [ 0.889703 0 0.910788 ] [ 0.630566 0.5 0.094459 ] [ 0.670841 0.5 0.423542 ] [ 0.73571 0.5 0.759006 ] [ 0.27786 0.5 0.242828 ] [ 0.345323 0.5 0.559045 ] [ 0.389703 0.5 0.910788 ] [ 0.239585 0 0.247861 ] [ 0.885575 0 0.383698 ] [ 0.739585 0.5 0.247861 ] [ 0.385575 0.5 0.383698 ] [ 0.065472 0 0.294408 ] [ 0.12996 0 0.61638 ] [ 0.161615 0 0.900113 ] [ 0.137952 0.5 0.107749 ] [ 0.204806 0.5 0.43436 ] [ 0.762819 0 0.760767 ] [ 0.805024 0.5 0.574588 ] [ 0.867409 0.5 0.87681 ] [ 0.84436 0 0.088774 ] [ 0.94635 0 0.708423 ] [ 0.004235 0 0.003514 ] [ 0.565472 0.5 0.294408 ] [ 0.62996 0.5 0.61638 ] [ 0.661615 0.5 0.900113 ] [ 0.637952 0 0.107749 ] [ 0.704806 0 0.43436 ] [ 0.262819 0.5 0.760767 ] [ 0.305024 0 0.574588 ] [ 0.367409 0 0.87681 ] [ 0.34436 0.5 0.088774 ] [ 0.44635 0.5 0.708423 ] [ 0.504235 0.5 0.003514 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "Ti" "N" "N" "N" "N" "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" 14.92153782 "source-unit" "angstrom" } "b" { "source-value" 3.78534104 "source-unit" "angstrom" } "c" { "source-value" 9.31610737 "source-unit" "angstrom" } "beta" { "source-value" 98.61002822 "source-unit" "degree" } }