{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.768165 0.75 0.342127 ] [ 0.231835 0.25 0.657873 ] [ 0.74768 0.25 0.048864 ] [ 0.418255 0.25 0.306084 ] [ 0.581745 0.75 0.693916 ] [ 0.25232 0.75 0.951136 ] [ 0.070654 0.75 0.14973 ] [ 0.929346 0.25 0.85027 ] [ 0.924436 0.25 0.013178 ] [ 0.424387 0.75 0.098255 ] [ 0.335283 0.25 0.138992 ] [ 0.746993 0.444131 0.141912 ] [ 0.746993 0.055869 0.141912 ] [ 0.06476 0.75 0.258402 ] [ 0.270575 0.25 0.377607 ] [ 0.545291 0.445312 0.365827 ] [ 0.545291 0.054688 0.365827 ] [ 0 0 0.5 ] [ 0 0.5 0.5 ] [ 0.454709 0.945312 0.634173 ] [ 0.454709 0.554688 0.634173 ] [ 0.729425 0.75 0.622393 ] [ 0.93524 0.25 0.741598 ] [ 0.253007 0.944131 0.858088 ] [ 0.253007 0.555869 0.858088 ] [ 0.664717 0.75 0.861008 ] [ 0.575613 0.25 0.901745 ] [ 0.075564 0.75 0.986822 ] ] } "species" { "source-value" [ "Pr" "Pr" "B" "B" "B" "B" "H" "H" "F" "F" "F" "F" "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" 7.14033878 "source-unit" "angstrom" } "b" { "source-value" 5.93216527 "source-unit" "angstrom" } "c" { "source-value" 8.86096705 "source-unit" "angstrom" } "beta" { "source-value" 112.33003499 "source-unit" "degree" } }