{ "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" [ [ 0.650646 0.75 0.58585 ] [ 0.349354 0.25 0.41415 ] [ 0.092977 0.25 0.702355 ] [ 0.333677 0.25 0.075859 ] [ 0.666323 0.75 0.924141 ] [ 0.907023 0.75 0.297645 ] [ 0.624186 0.25 0.774964 ] [ 0.787579 0.25 0.427977 ] [ 0.375814 0.75 0.225036 ] [ 0.212421 0.75 0.572023 ] [ 0.155351 0.75 0.917535 ] [ 0.844649 0.25 0.082465 ] [ 0.291255 0.531583 0.259286 ] [ 0.317659 0.967851 0.565151 ] [ 0.530619 0.75 0.148955 ] [ 0.291255 0.968417 0.259286 ] [ 0.682341 0.032149 0.434849 ] [ 0.469381 0.25 0.851045 ] [ 0.708745 0.468417 0.740714 ] [ 0.991662 0.25 0.408491 ] [ 0.682341 0.467851 0.434849 ] [ 0.317659 0.532149 0.565151 ] [ 0.708745 0.031583 0.740714 ] [ 0.008338 0.75 0.591509 ] ] } "species" { "source-value" [ "Yb" "Yb" "Ba" "Ba" "Ba" "Ba" "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" 6.53145645333 "source-unit" "angstrom" } "b" { "source-value" 5.44103917 "source-unit" "angstrom" } "c" { "source-value" 11.4426036282 "source-unit" "angstrom" } "beta" { "source-value" 94.9543487788 "source-unit" "degree" } }