{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pc" } "basis-atom-coordinates" { "source-value" [ [ 0.057093 0.644008 0.120423 ] [ 0.557093 0.355992 0.620423 ] [ 0.252882 0.836062 0.498541 ] [ 0.25271 0.12857 0.910761 ] [ 0.752882 0.163938 0.998541 ] [ 0.75271 0.87143 0.410761 ] [ 0.154172 0.341399 0.60279 ] [ 0.413252 0.156131 0.241038 ] [ 0.421728 0.652104 0.902162 ] [ 0.070127 0.101472 0.22863 ] [ 0.936941 0.450225 0.805249 ] [ 0.436941 0.549775 0.305249 ] [ 0.654172 0.658601 0.10279 ] [ 0.921728 0.347896 0.402162 ] [ 0.913252 0.843869 0.741038 ] [ 0.570127 0.898528 0.72863 ] [ 0.536435 0.942844 0.597015 ] [ 0.232551 0.198689 0.235563 ] [ 0.728943 0.826433 0.152845 ] [ 0.000096 0.387244 0.674739 ] [ 0.079566 0.289128 0.472039 ] [ 0.500096 0.612756 0.174739 ] [ 0.55567 0.048444 0.820142 ] [ 0.462521 0.731708 0.76491 ] [ 0.97296 0.663714 0.80741 ] [ 0.47296 0.336286 0.30741 ] [ 0.962521 0.268292 0.26491 ] [ 0.529874 0.624756 0.409762 ] [ 0.228943 0.173567 0.652845 ] [ 0.270249 0.589605 0.302374 ] [ 0.409429 0.452642 0.89073 ] [ 0.793025 0.236979 0.450373 ] [ 0.05567 0.951556 0.320142 ] [ 0.752241 0.494833 0.092491 ] [ 0.467658 0.148554 0.11146 ] [ 0.732551 0.801311 0.735563 ] [ 0.252241 0.505167 0.592491 ] [ 0.029874 0.375244 0.909762 ] [ 0.293025 0.763021 0.950373 ] [ 0.946167 0.995026 0.827663 ] [ 0.036435 0.057156 0.097015 ] [ 0.909429 0.547358 0.39073 ] [ 0.579566 0.710872 0.972039 ] [ 0.770249 0.410395 0.802374 ] [ 0.446167 0.004974 0.327663 ] [ 0.967658 0.851446 0.61146 ] ] } "species" { "source-value" [ "K" "K" "Ba" "Ba" "Ba" "Ba" "P" "P" "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" "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" 8.79104892713 "source-unit" "angstrom" } "b" { "source-value" 7.44069985 "source-unit" "angstrom" } "c" { "source-value" 10.962154907 "source-unit" "angstrom" } "beta" { "source-value" 90.6278646777 "source-unit" "degree" } }