{ "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" [ [ 0.273398 0.25 0.583475 ] [ 0.21459 0.25 0.924994 ] [ 0.726602 0.75 0.416525 ] [ 0.78541 0.75 0.075006 ] [ 0.771758 0.75 0.760794 ] [ 0.228242 0.25 0.239206 ] [ 0.668138 0.25 0.871178 ] [ 0.785431 0.25 0.27296 ] [ 0.214569 0.75 0.72704 ] [ 0.746485 0.25 0.573882 ] [ 0.253515 0.75 0.426118 ] [ 0.331862 0.75 0.128822 ] [ 0.679925 0.03161 0.603586 ] [ 0.879011 0.034051 0.26282 ] [ 0.864361 0.25 0.509375 ] [ 0.320075 0.53161 0.396414 ] [ 0.401223 0.969448 0.104449 ] [ 0.879011 0.465949 0.26282 ] [ 0.598777 0.030552 0.895551 ] [ 0.807577 0.25 0.81596 ] [ 0.320075 0.96839 0.396414 ] [ 0.120989 0.965949 0.73718 ] [ 0.608901 0.25 0.297417 ] [ 0.598777 0.469448 0.895551 ] [ 0.135639 0.75 0.490625 ] [ 0.192423 0.75 0.18404 ] [ 0.120989 0.534051 0.73718 ] [ 0.401223 0.530552 0.104449 ] [ 0.679925 0.46839 0.603586 ] [ 0.391099 0.75 0.702583 ] [ 0.014235 0.75 0.925648 ] [ 0.985765 0.25 0.074352 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ce" "Ce" "C" "C" "C" "C" "C" "C" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 6.69904951 "source-unit" "angstrom" } "b" { "source-value" 5.1626417 "source-unit" "angstrom" } "c" { "source-value" 13.29881676 "source-unit" "angstrom" } "beta" { "source-value" 102.69746009 "source-unit" "degree" } }