{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0.76059 0.873208 0.702959 ] [ 0.73941 0.373208 0.797041 ] [ 0.23941 0.126792 0.297041 ] [ 0.26059 0.626792 0.202959 ] [ 0.212013 0.666342 0.87847 ] [ 0.287987 0.166342 0.62153 ] [ 0.787987 0.333658 0.12153 ] [ 0.712013 0.833658 0.37847 ] [ 0.215965 0.814142 0.51844 ] [ 0.284035 0.314142 0.98156 ] [ 0.784035 0.185858 0.48156 ] [ 0.715965 0.685858 0.01844 ] [ 0.2325 0.061656 0.830357 ] [ 0.2675 0.561656 0.669643 ] [ 0.7675 0.938344 0.169643 ] [ 0.7325 0.438344 0.330357 ] [ 0.487279 0.095669 0.79324 ] [ 0.012721 0.595669 0.70676 ] [ 0.512721 0.904331 0.20676 ] [ 0.987279 0.404331 0.29324 ] [ 0.941623 0.810278 0.501753 ] [ 0.558377 0.310278 0.998247 ] [ 0.058377 0.189722 0.498247 ] [ 0.441623 0.689722 0.001753 ] [ 0.17086 0.892563 0.845687 ] [ 0.32914 0.392563 0.654313 ] [ 0.82914 0.107437 0.154313 ] [ 0.67086 0.607437 0.345687 ] [ 0.352616 0.83958 0.419011 ] [ 0.147384 0.33958 0.080989 ] [ 0.647384 0.16042 0.580989 ] [ 0.852616 0.66042 0.919011 ] [ 0.697016 0.357369 0.442018 ] [ 0.802984 0.857369 0.057982 ] [ 0.302984 0.642631 0.557982 ] [ 0.197016 0.142631 0.942018 ] [ 0.552302 0.36414 0.251151 ] [ 0.947698 0.86414 0.248849 ] [ 0.447698 0.63586 0.748849 ] [ 0.052302 0.13586 0.751151 ] [ 0.788509 0.575331 0.106675 ] [ 0.711491 0.075331 0.393325 ] [ 0.211491 0.424669 0.893325 ] [ 0.288509 0.924669 0.606675 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Mg" "Mg" "Mg" "Mg" "P" "P" "P" "P" "P" "P" "P" "P" "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" 5.55309840568 "source-unit" "angstrom" } "b" { "source-value" 8.65081062 "source-unit" "angstrom" } "c" { "source-value" 12.950391798 "source-unit" "angstrom" } "beta" { "source-value" 91.4578558125 "source-unit" "degree" } }