{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.82392 0.25 ] [ 0 0.67608 0.75 ] [ 0 0.32392 0.25 ] [ 0.5 0.17608 0.75 ] [ 0.501223 0.590585 0.013867 ] [ 0.498777 0.590585 0.486133 ] [ 0.796013 0.98446 0.490708 ] [ 0.296013 0.51554 0.990708 ] [ 0.203987 0.98446 0.009292 ] [ 0.703987 0.51554 0.509292 ] [ 0.001223 0.909415 0.513867 ] [ 0.998777 0.909415 0.986133 ] [ 0.001223 0.090585 0.013867 ] [ 0.998777 0.090585 0.486133 ] [ 0.296013 0.48446 0.490708 ] [ 0.796013 0.01554 0.990708 ] [ 0.703987 0.48446 0.009292 ] [ 0.203987 0.01554 0.509292 ] [ 0.501223 0.409415 0.513867 ] [ 0.498777 0.409415 0.986133 ] [ 0 0.67034 0.25 ] [ 0.5 0.82966 0.75 ] [ 0.5 0.17034 0.25 ] [ 0 0.32966 0.75 ] [ 0.816594 0.924777 0.453445 ] [ 0.152125 0.725708 0.159202 ] [ 0.173085 0.616602 0.445757 ] [ 0.316594 0.575223 0.953445 ] [ 0.652125 0.774292 0.659202 ] [ 0.826915 0.616602 0.054243 ] [ 0.673085 0.883398 0.945757 ] [ 0.847875 0.725708 0.340798 ] [ 0.183406 0.924777 0.046555 ] [ 0.326915 0.883398 0.554243 ] [ 0.347875 0.774292 0.840798 ] [ 0.683406 0.575223 0.546555 ] [ 0.316594 0.424777 0.453445 ] [ 0.652125 0.225708 0.159202 ] [ 0.673085 0.116602 0.445757 ] [ 0.816594 0.075223 0.953445 ] [ 0.152125 0.274292 0.659202 ] [ 0.326915 0.116602 0.054243 ] [ 0.173085 0.383398 0.945757 ] [ 0.347875 0.225708 0.340798 ] [ 0.683406 0.424777 0.046555 ] [ 0.826915 0.383398 0.554243 ] [ 0.847875 0.274292 0.840798 ] [ 0.183406 0.075223 0.546555 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "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" 5.68431769 "source-unit" "angstrom" } "b" { "source-value" 15.56290834 "source-unit" "angstrom" } "c" { "source-value" 6.38681173 "source-unit" "angstrom" } "beta" { "source-value" 113.96960818 "source-unit" "degree" } }