{ "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" [ [ 0.097937 0.75 0.705862 ] [ 0.902063 0.25 0.294138 ] [ 0.338305 0.75 0.074356 ] [ 0.661695 0.25 0.925644 ] [ 0.342964 0.75 0.412023 ] [ 0.657036 0.25 0.587977 ] [ 0.371168 0.25 0.224924 ] [ 0.628832 0.75 0.775076 ] [ 0.786079 0.75 0.427276 ] [ 0.213921 0.25 0.572724 ] [ 0.847955 0.75 0.085484 ] [ 0.152045 0.25 0.914516 ] [ 0.285973 0.471735 0.261574 ] [ 0.714027 0.971735 0.738426 ] [ 0.714027 0.528265 0.738426 ] [ 0.285973 0.028265 0.261574 ] [ 0.671997 0.530754 0.434157 ] [ 0.328003 0.030754 0.565843 ] [ 0.328003 0.469246 0.565843 ] [ 0.671997 0.969246 0.434157 ] [ 0.988969 0.75 0.406999 ] [ 0.011031 0.25 0.593001 ] [ 0.520448 0.25 0.146825 ] [ 0.479552 0.75 0.853175 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Y" "Y" "B" "B" "B" "B" "Cl" "Cl" "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" 6.5004674 "source-unit" "angstrom" } "b" { "source-value" 5.36137943 "source-unit" "angstrom" } "c" { "source-value" 11.49123905 "source-unit" "angstrom" } "beta" { "source-value" 95.77816496 "source-unit" "degree" } }