{ "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 0.835633 0.75 ] [ 0 0.164367 0.25 ] [ 0.5 0.335633 0.75 ] [ 0.5 0.664367 0.25 ] [ 0.5 0 0.5 ] [ 0.5 0 0 ] [ 0 0.5 0.5 ] [ 0 0.5 0 ] [ 0 0.185463 0.75 ] [ 0 0.814537 0.25 ] [ 0.5 0.685463 0.75 ] [ 0.5 0.314537 0.25 ] [ 0.903157 0.294364 0.888798 ] [ 0.096843 0.294364 0.611202 ] [ 0.096843 0.705636 0.111202 ] [ 0.903157 0.705636 0.388798 ] [ 0.196242 0.064513 0.905007 ] [ 0.803758 0.935487 0.094993 ] [ 0.803758 0.064513 0.594993 ] [ 0.196242 0.935487 0.405007 ] [ 0.403157 0.794364 0.888798 ] [ 0.596843 0.794364 0.611202 ] [ 0.596843 0.205636 0.111202 ] [ 0.403157 0.205636 0.388798 ] [ 0.696242 0.564513 0.905007 ] [ 0.303758 0.435487 0.094993 ] [ 0.303758 0.564513 0.594993 ] [ 0.696242 0.435487 0.405007 ] [ 0 0.567778 0.75 ] [ 0 0.432222 0.25 ] [ 0.5 0.067778 0.75 ] [ 0.5 0.932222 0.25 ] ] } "species" { "source-value" [ "Ca" "Ca" "Ca" "Ca" "Al" "Al" "Al" "Al" "Si" "Si" "Si" "Si" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 6.5270493 "source-unit" "angstrom" } "b" { "source-value" 8.581276 "source-unit" "angstrom" } "c" { "source-value" 7.03942022 "source-unit" "angstrom" } "beta" { "source-value" 115.14290966 "source-unit" "degree" } }