{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.853853 0.75 ] [ 0.5 0.146147 0.25 ] [ 0.701561 0.72503 0.441712 ] [ 0.298439 0.72503 0.058288 ] [ 0.298439 0.27497 0.558288 ] [ 0.701561 0.27497 0.941712 ] [ 0.77683 0.722465 0.614225 ] [ 0.22317 0.722465 0.885775 ] [ 0.22317 0.277535 0.385775 ] [ 0.77683 0.277535 0.114225 ] [ 0.835046 0.934635 0.37115 ] [ 0.164954 0.934635 0.12885 ] [ 0.164954 0.065365 0.62885 ] [ 0.835046 0.065365 0.87115 ] [ 0.749454 0.455403 0.38153 ] [ 0.250546 0.455403 0.11847 ] [ 0.250546 0.544597 0.61847 ] [ 0.749454 0.544597 0.88153 ] [ 0.438643 0.796628 0.397413 ] [ 0.561357 0.796628 0.102587 ] [ 0.561357 0.203372 0.602587 ] [ 0.438643 0.203372 0.897413 ] ] } "species" { "source-value" [ "Ba" "Ba" "Al" "Al" "Al" "Al" "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" 8.13580927751 "source-unit" "angstrom" } "b" { "source-value" 7.23933708 "source-unit" "angstrom" } "c" { "source-value" 12.7207155322 "source-unit" "angstrom" } "beta" { "source-value" 101.107359333 "source-unit" "degree" } }