{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.196738 0.094717 0.494646 ] [ 0.303262 0.594717 0.005354 ] [ 0.803262 0.905283 0.505354 ] [ 0.696738 0.405283 0.994646 ] [ 0.011297 0.950243 0.348682 ] [ 0.488703 0.450243 0.151318 ] [ 0.988703 0.049757 0.651318 ] [ 0.511297 0.549757 0.848682 ] [ 0.13803 0.780966 0.451237 ] [ 0.36197 0.280966 0.048763 ] [ 0.86197 0.219034 0.548763 ] [ 0.63803 0.719034 0.951237 ] [ 0.532153 0.072813 0.387386 ] [ 0.967847 0.572813 0.112614 ] [ 0.467847 0.927187 0.612614 ] [ 0.032153 0.427187 0.887386 ] [ 0.358347 0.334617 0.585373 ] [ 0.141653 0.834617 0.914627 ] [ 0.641653 0.665383 0.414627 ] [ 0.858347 0.165383 0.085373 ] [ 0.130099 0.324954 0.36229 ] [ 0.369901 0.824954 0.13771 ] [ 0.869901 0.675046 0.63771 ] [ 0.630099 0.175046 0.86229 ] ] } "species" { "source-value" [ "Mo" "Mo" "Mo" "Mo" "S" "S" "S" "S" "S" "S" "S" "S" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.25592983346 "source-unit" "angstrom" } "b" { "source-value" 7.6212517 "source-unit" "angstrom" } "c" { "source-value" 12.8586472778 "source-unit" "angstrom" } "beta" { "source-value" 91.3629648298 "source-unit" "degree" } }