{ "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" [ [ 0.75 0.25 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.75 0.75 0.5 ] [ 0.409572 0.043039 0.792075 ] [ 0.090428 0.543039 0.707925 ] [ 0.090428 0.456961 0.207925 ] [ 0.409572 0.956961 0.292075 ] [ 0.909572 0.543039 0.792075 ] [ 0.590428 0.043039 0.707925 ] [ 0.590428 0.956961 0.207925 ] [ 0.909572 0.456961 0.292075 ] [ 0.5 0.410427 0.25 ] [ 0 0.089573 0.75 ] [ 0 0.910427 0.25 ] [ 0.5 0.589573 0.75 ] [ 0.470561 0.302737 0.394729 ] [ 0.529439 0.302737 0.105271 ] [ 0.029439 0.197263 0.605271 ] [ 0.970561 0.197263 0.894729 ] [ 0.303853 0.521768 0.1536 ] [ 0.196147 0.021768 0.3464 ] [ 0.196147 0.978232 0.8464 ] [ 0.303853 0.478232 0.6536 ] [ 0 0.382258 0.25 ] [ 0.5 0.117742 0.75 ] [ 0.970561 0.802737 0.394729 ] [ 0.029439 0.802737 0.105271 ] [ 0.529439 0.697263 0.605271 ] [ 0.470561 0.697263 0.894729 ] [ 0.803853 0.021768 0.1536 ] [ 0.696147 0.521768 0.3464 ] [ 0.696147 0.478232 0.8464 ] [ 0.803853 0.978232 0.6536 ] [ 0.5 0.882258 0.25 ] [ 0 0.617742 0.75 ] ] } "species" { "source-value" [ "Mg" "Mg" "Mg" "Mg" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.83879782717 "source-unit" "angstrom" } "b" { "source-value" 7.8466221138 "source-unit" "angstrom" } "c" { "source-value" 7.65709129674 "source-unit" "angstrom" } "beta" { "source-value" 115.604821359 "source-unit" "degree" } }