{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.277277 0.183243 0.726908 ] [ 0.722723 0.816757 0.273092 ] [ 0.722723 0.183243 0.273092 ] [ 0.277277 0.816757 0.726908 ] [ 0.777277 0.683243 0.726908 ] [ 0.222723 0.316757 0.273092 ] [ 0.222723 0.683243 0.273092 ] [ 0.777277 0.316757 0.726908 ] [ 0.258747 0 0.745899 ] [ 0.741253 0 0.254101 ] [ 0.758747 0.5 0.745899 ] [ 0.241253 0.5 0.254101 ] [ 0.754923 0.895861 0.755347 ] [ 0.245077 0.895861 0.244653 ] [ 0.245077 0.104139 0.244653 ] [ 0.754923 0.104139 0.755347 ] [ 0.254923 0.395861 0.755347 ] [ 0.745077 0.395861 0.244653 ] [ 0.745077 0.604139 0.244653 ] [ 0.254923 0.604139 0.755347 ] [ 0 0.11825 0.5 ] [ 0.5 0.900004 0.5 ] [ 0.675044 0.210493 0.716491 ] [ 0.324956 0.789507 0.283509 ] [ 0 0.127546 0 ] [ 0 0.872454 0 ] [ 0.5 0.099996 0.5 ] [ 0.324956 0.210493 0.283509 ] [ 0.78 0 0.764427 ] [ 0.675044 0.789507 0.716491 ] [ 0.5 0.891464 0 ] [ 0.5 0.108536 0 ] [ 0.22 0 0.235573 ] [ 0 0.88175 0.5 ] [ 0.5 0.61825 0.5 ] [ 0 0.400004 0.5 ] [ 0.175044 0.710493 0.716491 ] [ 0.824956 0.289507 0.283509 ] [ 0.5 0.627546 0 ] [ 0.5 0.372454 0 ] [ 0 0.599996 0.5 ] [ 0.824956 0.710493 0.283509 ] [ 0.28 0.5 0.764427 ] [ 0.175044 0.289507 0.716491 ] [ 0 0.391464 0 ] [ 0 0.608536 0 ] [ 0.72 0.5 0.235573 ] [ 0.5 0.38175 0.5 ] ] } "species" { "source-value" [ "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Tb" "Ba" "Ba" "Ba" "Ba" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "Mn" "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" 5.66920828278 "source-unit" "angstrom" } "b" { "source-value" 19.9226373517 "source-unit" "angstrom" } "c" { "source-value" 5.60331770403 "source-unit" "angstrom" } "beta" { "source-value" 90.0062523098 "source-unit" "degree" } }