{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2" } "basis-atom-coordinates" { "source-value" [ [ 0 0.775386 0 ] [ 0.5 0.275386 0 ] [ 0.203794 0.097725 0.980973 ] [ 0.796206 0.097725 0.019027 ] [ 0.703794 0.597725 0.980973 ] [ 0.296206 0.597725 0.019027 ] [ 0 0.10964 0.5 ] [ 0 0.303869 0 ] [ 0.5 0.60964 0.5 ] [ 0.5 0.803869 0 ] [ 0.825853 0.803142 0.4867 ] [ 0.174147 0.803142 0.5133 ] [ 0.868743 0.426053 0.538906 ] [ 0.131257 0.426053 0.461094 ] [ 0.325853 0.303142 0.4867 ] [ 0.674147 0.303142 0.5133 ] [ 0.368743 0.926053 0.538906 ] [ 0.631257 0.926053 0.461094 ] [ 0.227597 0.361556 0.329888 ] [ 0.772403 0.361556 0.670112 ] [ 0.062947 0.478938 0.220876 ] [ 0.937053 0.478938 0.779124 ] [ 0.184212 0.808507 0.20923 ] [ 0.815788 0.808507 0.79077 ] [ 0.060424 0.12561 0.19169 ] [ 0.939576 0.12561 0.80831 ] [ 0.903367 0.917822 0.364453 ] [ 0.099145 0.287514 0.668006 ] [ 0.900855 0.287514 0.331994 ] [ 0.096633 0.917822 0.635547 ] [ 0.837238 0.603283 0.377986 ] [ 0.162762 0.603283 0.622014 ] [ 0.727597 0.861556 0.329888 ] [ 0.272403 0.861556 0.670112 ] [ 0.562947 0.978938 0.220876 ] [ 0.437053 0.978938 0.779124 ] [ 0.684212 0.308507 0.20923 ] [ 0.315788 0.308507 0.79077 ] [ 0.560424 0.62561 0.19169 ] [ 0.439576 0.62561 0.80831 ] [ 0.403367 0.417822 0.364453 ] [ 0.599145 0.787514 0.668006 ] [ 0.400855 0.787514 0.331994 ] [ 0.596633 0.417822 0.635547 ] [ 0.337238 0.103283 0.377986 ] [ 0.662762 0.103283 0.622014 ] ] } "species" { "source-value" [ "Ba" "Ba" "Sr" "Sr" "Sr" "Sr" "Mn" "Mn" "Mn" "Mn" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "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" 14.8363884712 "source-unit" "angstrom" } "b" { "source-value" 7.87442177758 "source-unit" "angstrom" } "c" { "source-value" 5.23701788042 "source-unit" "angstrom" } "beta" { "source-value" 93.2203247034 "source-unit" "degree" } }