{ "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 0.134578 0.25 ] [ 0.5 0.865422 0.75 ] [ 0 0.634578 0.25 ] [ 0 0.365422 0.75 ] [ 0 0.002399 0.75 ] [ 0 0.997601 0.25 ] [ 0.5 0.502399 0.75 ] [ 0.5 0.497601 0.25 ] [ 0.29065 0.938515 0.218824 ] [ 0.887015 0.828724 0.920549 ] [ 0.70935 0.938515 0.281176 ] [ 0.112985 0.828724 0.579451 ] [ 0.887015 0.171276 0.420549 ] [ 0.29065 0.061485 0.718824 ] [ 0.112985 0.171276 0.079451 ] [ 0.70935 0.061485 0.781176 ] [ 0.79065 0.438515 0.218824 ] [ 0.387015 0.328724 0.920549 ] [ 0.20935 0.438515 0.281176 ] [ 0.612985 0.328724 0.579451 ] [ 0.387015 0.671276 0.420549 ] [ 0.79065 0.561485 0.718824 ] [ 0.612985 0.671276 0.079451 ] [ 0.20935 0.561485 0.781176 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ca" "Ca" "Ca" "Ca" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" "I" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.52432366 "source-unit" "angstrom" } "b" { "source-value" 15.14629524 "source-unit" "angstrom" } "c" { "source-value" 7.76870908 "source-unit" "angstrom" } "beta" { "source-value" 124.0952805 "source-unit" "degree" } }