{ "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 0.775342 0.5 ] [ 0.5 0.275342 0.5 ] [ 0.832978 0.334089 0.852367 ] [ 0.167022 0.334089 0.147633 ] [ 0.332978 0.834089 0.852367 ] [ 0.667022 0.834089 0.147633 ] [ 0.154985 0.266522 0.762034 ] [ 0.845015 0.266522 0.237966 ] [ 0.654985 0.766522 0.762034 ] [ 0.345015 0.766522 0.237966 ] [ 0.939032 0.708164 0.06634 ] [ 0.060968 0.708164 0.93366 ] [ 0.439032 0.208164 0.06634 ] [ 0.560968 0.208164 0.93366 ] [ 0 0.594952 0 ] [ 0.816984 0.144007 0.066626 ] [ 0.183016 0.144007 0.933374 ] [ 0.994687 0.216104 0.708697 ] [ 0.005313 0.216104 0.291303 ] [ 0.756622 0.604487 0.655276 ] [ 0.243378 0.604487 0.344724 ] [ 0.180233 0.57288 0.753554 ] [ 0.819767 0.57288 0.246446 ] [ 0.5 0.094952 0 ] [ 0.316984 0.644007 0.066626 ] [ 0.683016 0.644007 0.933374 ] [ 0.494687 0.716104 0.708697 ] [ 0.505313 0.716104 0.291303 ] [ 0.256622 0.104487 0.655276 ] [ 0.743378 0.104487 0.344724 ] [ 0.680233 0.07288 0.753554 ] [ 0.319767 0.07288 0.246446 ] ] } "species" { "source-value" [ "Ba" "Ba" "Co" "Co" "Co" "Co" "P" "P" "P" "P" "H" "H" "H" "H" "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" 9.30056555993 "source-unit" "angstrom" } "b" { "source-value" 4.97795332 "source-unit" "angstrom" } "c" { "source-value" 8.37987750683 "source-unit" "angstrom" } "beta" { "source-value" 91.6579701199 "source-unit" "degree" } }