{ "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" [ [ 0.367192 0.183366 0.817257 ] [ 0.367192 0.316634 0.317257 ] [ 0.632808 0.816634 0.182743 ] [ 0.632808 0.683366 0.682743 ] [ 0.291643 0.16277 0.016296 ] [ 0.291643 0.33723 0.516296 ] [ 0.708357 0.83723 0.983704 ] [ 0.708357 0.66277 0.483704 ] [ 0.764451 0.161642 0.984023 ] [ 0.764451 0.338358 0.484023 ] [ 0.235549 0.838358 0.015977 ] [ 0.235549 0.661642 0.515977 ] [ 0.207801 0.360886 0.972309 ] [ 0.207801 0.139114 0.472309 ] [ 0.792199 0.639114 0.027691 ] [ 0.792199 0.860886 0.527691 ] [ 0.857403 0.147893 0.889329 ] [ 0.857403 0.352107 0.389329 ] [ 0.142597 0.852107 0.110671 ] [ 0.142597 0.647893 0.610671 ] [ 0.495103 0.538379 0.827953 ] [ 0.495103 0.961621 0.327953 ] [ 0.504897 0.461621 0.172047 ] [ 0.504897 0.038379 0.672047 ] [ 0.199059 0.689863 0.837289 ] [ 0.199059 0.810137 0.337289 ] [ 0.800941 0.310137 0.162711 ] [ 0.800941 0.189863 0.662711 ] [ 0.095403 0.595201 0.908406 ] [ 0.095403 0.904799 0.408406 ] [ 0.904597 0.404799 0.091594 ] [ 0.904597 0.095201 0.591594 ] [ 0.046056 0.697793 0.741038 ] [ 0.046056 0.802207 0.241038 ] [ 0.953944 0.302207 0.258962 ] [ 0.953944 0.197793 0.758962 ] [ 0.287788 0.875063 0.871531 ] [ 0.287788 0.624937 0.371531 ] [ 0.712212 0.124937 0.128469 ] [ 0.712212 0.375063 0.628469 ] [ 0.230348 0.230177 0.957164 ] [ 0.230348 0.269823 0.457164 ] [ 0.769652 0.769823 0.042836 ] [ 0.769652 0.730177 0.542836 ] [ 0.729816 0.109064 0.919381 ] [ 0.729816 0.390936 0.419381 ] [ 0.270184 0.890936 0.080619 ] [ 0.270184 0.609064 0.580619 ] ] } "species" { "source-value" [ "Cd" "Cd" "Cd" "Cd" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "S" "S" "S" "S" "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" 5.91577994 "source-unit" "angstrom" } "b" { "source-value" 7.22913598 "source-unit" "angstrom" } "c" { "source-value" 14.30180283 "source-unit" "angstrom" } "beta" { "source-value" 102.01000445 "source-unit" "degree" } }