{ "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" [ [ 0.669893 0.75 0.412401 ] [ 0.704451 0.75 0.927964 ] [ 0.330107 0.25 0.587599 ] [ 0.295549 0.25 0.072036 ] [ 0.17535 0.75 0.26634 ] [ 0.818409 0.25 0.17468 ] [ 0.82465 0.25 0.73366 ] [ 0.181591 0.75 0.82532 ] [ 0.882943 0.25 0.470307 ] [ 0.117057 0.75 0.529693 ] [ 0.631954 0.009703 0.160171 ] [ 0.751134 0.25 0.935466 ] [ 0.997187 0.999213 0.173804 ] [ 0.361356 0.505101 0.344897 ] [ 0.248866 0.75 0.064534 ] [ 0.361356 0.994899 0.344897 ] [ 0.631954 0.490297 0.160171 ] [ 0.368046 0.990297 0.839829 ] [ 0.002813 0.000787 0.826196 ] [ 0.638644 0.494899 0.655103 ] [ 0.368046 0.509703 0.839829 ] [ 0.997187 0.500787 0.173804 ] [ 0.638644 0.005101 0.655103 ] [ 0.002813 0.499213 0.826196 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ni" "Ni" "Ni" "Ni" "Cl" "Cl" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "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" 7.74774076163 "source-unit" "angstrom" } "b" { "source-value" 5.84852714 "source-unit" "angstrom" } "c" { "source-value" 8.94042851011 "source-unit" "angstrom" } "beta" { "source-value" 106.776145387 "source-unit" "degree" } }