{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cc" } "basis-atom-coordinates" { "source-value" [ [ 0.01461 0.567692 0.479916 ] [ 0.01461 0.432308 0.979916 ] [ 0.51461 0.067692 0.479916 ] [ 0.51461 0.932308 0.979916 ] [ 0.909428 0.235439 0.247139 ] [ 0.909428 0.764561 0.747139 ] [ 0.409428 0.735439 0.247139 ] [ 0.409428 0.264561 0.747139 ] [ 0.147959 0.767622 0.193861 ] [ 0.026915 0.108721 0.194623 ] [ 0.147959 0.232378 0.693861 ] [ 0.026915 0.891279 0.694623 ] [ 0.647959 0.267622 0.193861 ] [ 0.526915 0.608721 0.194623 ] [ 0.647959 0.732378 0.693861 ] [ 0.526915 0.391279 0.694623 ] [ 0.751949 0.0603 0.43124 ] [ 0.570842 0.93188 0.129396 ] [ 0.751949 0.9397 0.93124 ] [ 0.570842 0.06812 0.629396 ] [ 0.884251 0.701625 0.438954 ] [ 0.363935 0.94139 0.439441 ] [ 0.884251 0.298375 0.938954 ] [ 0.363935 0.05861 0.939441 ] [ 0.251949 0.5603 0.43124 ] [ 0.070842 0.43188 0.129396 ] [ 0.251949 0.4397 0.93124 ] [ 0.070842 0.56812 0.629396 ] [ 0.384251 0.201625 0.438954 ] [ 0.863935 0.44139 0.439441 ] [ 0.384251 0.798375 0.938954 ] [ 0.863935 0.55861 0.939441 ] ] } "species" { "source-value" [ "B" "B" "B" "B" "Cl" "Cl" "Cl" "Cl" "O" "O" "O" "O" "O" "O" "O" "O" "F" "F" "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" 5.26855264 "source-unit" "angstrom" } "b" { "source-value" 8.91687644 "source-unit" "angstrom" } "c" { "source-value" 9.9656696 "source-unit" "angstrom" } "beta" { "source-value" 99.28187226 "source-unit" "degree" } }