{ "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" [ [ 0.144223 0.853171 0.954848 ] [ 0.855777 0.146829 0.045152 ] [ 0.782526 0.127747 0.798411 ] [ 0.628351 0.914147 0.938887 ] [ 0.144223 0.146829 0.454848 ] [ 0.217474 0.872253 0.201589 ] [ 0.371649 0.085853 0.061113 ] [ 0.855777 0.853171 0.545152 ] [ 0.371649 0.914147 0.561113 ] [ 0.217474 0.127747 0.701589 ] [ 0.628351 0.085853 0.438887 ] [ 0.782526 0.872253 0.298411 ] [ 0.644223 0.353171 0.954848 ] [ 0.355777 0.646829 0.045152 ] [ 0.282526 0.627747 0.798411 ] [ 0.128351 0.414147 0.938887 ] [ 0.644223 0.646829 0.454848 ] [ 0.717474 0.372253 0.201589 ] [ 0.871649 0.585853 0.061113 ] [ 0.355777 0.353171 0.545152 ] [ 0.871649 0.414147 0.561113 ] [ 0.717474 0.627747 0.701589 ] [ 0.128351 0.585853 0.438887 ] [ 0.282526 0.372253 0.298411 ] [ 0.270642 0.878166 0.069059 ] [ 0.270642 0.121834 0.569059 ] [ 0.729358 0.878166 0.430941 ] [ 0.729358 0.121834 0.930941 ] [ 0.770642 0.378166 0.069059 ] [ 0.770642 0.621834 0.569059 ] [ 0.229358 0.378166 0.430941 ] [ 0.229358 0.621834 0.930941 ] [ 0.972357 0.124043 0.902083 ] [ 0.237564 0.861881 0.40609 ] [ 0.972357 0.875957 0.402083 ] [ 0.866528 0.146693 0.233428 ] [ 0.133472 0.853307 0.766572 ] [ 0.016559 0.361777 0.080801 ] [ 0.983441 0.638223 0.919199 ] [ 0.372256 0.090391 0.241441 ] [ 0.133472 0.146693 0.266572 ] [ 0.237564 0.138119 0.90609 ] [ 0.983441 0.361777 0.419199 ] [ 0.866528 0.853307 0.733428 ] [ 0.016559 0.638223 0.580801 ] [ 0.627744 0.090391 0.258559 ] [ 0.627744 0.909609 0.758559 ] [ 0.762436 0.861881 0.09391 ] [ 0.027643 0.875957 0.097917 ] [ 0.762436 0.138119 0.59391 ] [ 0.372256 0.909609 0.741441 ] [ 0.027643 0.124043 0.597917 ] [ 0.472357 0.624043 0.902083 ] [ 0.737564 0.361881 0.40609 ] [ 0.472357 0.375957 0.402083 ] [ 0.366528 0.646693 0.233428 ] [ 0.633472 0.353307 0.766572 ] [ 0.516559 0.861777 0.080801 ] [ 0.483441 0.138223 0.919199 ] [ 0.872256 0.590391 0.241441 ] [ 0.633472 0.646693 0.266572 ] [ 0.737564 0.638119 0.90609 ] [ 0.483441 0.861777 0.419199 ] [ 0.366528 0.353307 0.733428 ] [ 0.516559 0.138223 0.580801 ] [ 0.127744 0.590391 0.258559 ] [ 0.127744 0.409609 0.758559 ] [ 0.262436 0.361881 0.09391 ] [ 0.527643 0.375957 0.097917 ] [ 0.262436 0.638119 0.59391 ] [ 0.872256 0.409609 0.741441 ] [ 0.527643 0.624043 0.597917 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "C" "C" "C" "C" "C" "C" "C" "C" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 14.0359163698 "source-unit" "angstrom" } "b" { "source-value" 8.73315269735 "source-unit" "angstrom" } "c" { "source-value" 15.8724136178 "source-unit" "angstrom" } "beta" { "source-value" 97.600150316 "source-unit" "degree" } }