{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.76278 0.25 0.01516 ] [ 0.23722 0.75 0.98484 ] [ 0.158828 0.401348 0.684574 ] [ 0.158828 0.098652 0.684574 ] [ 0.841172 0.901348 0.315426 ] [ 0.841172 0.598652 0.315426 ] [ 0.695656 0.93828 0.785798 ] [ 0.418642 0.75 0.511771 ] [ 0.581358 0.25 0.488229 ] [ 0.695656 0.56172 0.785798 ] [ 0.304344 0.43828 0.214202 ] [ 0.304344 0.06172 0.214202 ] [ 0.897457 0.550256 0.648289 ] [ 0.454051 0.8566 0.661486 ] [ 0.545949 0.1434 0.338514 ] [ 0.454051 0.6434 0.661486 ] [ 0.836035 0.62242 0.996528 ] [ 0.163965 0.12242 0.003472 ] [ 0.434821 0.946348 0.191943 ] [ 0.102543 0.050256 0.351711 ] [ 0.102543 0.449744 0.351711 ] [ 0.626956 0.75 0.38346 ] [ 0.836035 0.87758 0.996528 ] [ 0.565179 0.446348 0.808057 ] [ 0.124973 0.75 0.367074 ] [ 0.545949 0.3566 0.338514 ] [ 0.875027 0.25 0.632926 ] [ 0.565179 0.053652 0.808057 ] [ 0.373044 0.25 0.61654 ] [ 0.434821 0.553652 0.191943 ] [ 0.163965 0.37758 0.003472 ] [ 0.897457 0.949744 0.648289 ] ] } "species" { "source-value" [ "Ba" "Ba" "Y" "Y" "Y" "Y" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.47404489277 "source-unit" "angstrom" } "b" { "source-value" 12.35796798 "source-unit" "angstrom" } "c" { "source-value" 6.93551259148 "source-unit" "angstrom" } "beta" { "source-value" 106.359716376 "source-unit" "degree" } }