{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.828318 0.25 ] [ 0.5 0.171682 0.75 ] [ 0 0.328318 0.25 ] [ 0 0.671682 0.75 ] [ 0 0.076232 0.25 ] [ 0 0.923768 0.75 ] [ 0.5 0.576232 0.25 ] [ 0.5 0.423768 0.75 ] [ 0.758891 0.968393 0.404611 ] [ 0.758891 0.031607 0.904611 ] [ 0.992603 0.812893 0.000142 ] [ 0.5 0.126717 0.25 ] [ 0.007397 0.812893 0.499858 ] [ 0.992603 0.187107 0.500142 ] [ 0.5 0.873283 0.75 ] [ 0.007397 0.187107 0.999858 ] [ 0.241109 0.968393 0.095389 ] [ 0.241109 0.031607 0.595389 ] [ 0.258891 0.468393 0.404611 ] [ 0.258891 0.531607 0.904611 ] [ 0.492603 0.312893 0.000142 ] [ 0 0.626717 0.25 ] [ 0.507397 0.312893 0.499858 ] [ 0.492603 0.687107 0.500142 ] [ 0 0.373283 0.75 ] [ 0.507397 0.687107 0.999858 ] [ 0.741109 0.468393 0.095389 ] [ 0.741109 0.531607 0.595389 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "Y" "Y" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 5.58017054 "source-unit" "angstrom" } "b" { "source-value" 19.3616466 "source-unit" "angstrom" } "c" { "source-value" 6.88046576 "source-unit" "angstrom" } "beta" { "source-value" 93.17866907 "source-unit" "degree" } }