{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0.5 ] [ 0.412942 0.19036 0.457728 ] [ 0.587058 0.80964 0.542272 ] [ 0.587058 0.69036 0.042272 ] [ 0 0.5 0 ] [ 0.412942 0.30964 0.957728 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.829493 0.197796 0.676888 ] [ 0.64552 0.032106 0.1705 ] [ 0.170507 0.697796 0.823112 ] [ 0.170507 0.802204 0.323112 ] [ 0.64552 0.467894 0.6705 ] [ 0.427313 0.981741 0.127474 ] [ 0.35448 0.532106 0.3295 ] [ 0.829493 0.302204 0.176888 ] [ 0.35448 0.967894 0.8295 ] [ 0.572687 0.481741 0.372526 ] [ 0.572687 0.018259 0.872526 ] [ 0.427313 0.518259 0.627474 ] [ 0.193698 0.587522 0.799658 ] [ 0.806302 0.412478 0.200342 ] [ 0.79617 0.431101 0.575441 ] [ 0.872012 0.696971 0.425271 ] [ 0.806302 0.087522 0.700342 ] [ 0.20383 0.568899 0.424559 ] [ 0.441721 0.510637 0.268746 ] [ 0.79617 0.068899 0.075441 ] [ 0.127988 0.196971 0.074729 ] [ 0.20383 0.931101 0.924559 ] [ 0.193698 0.912478 0.299658 ] [ 0.127988 0.303029 0.574729 ] [ 0.558279 0.489363 0.731254 ] [ 0.872012 0.803029 0.925271 ] [ 0.558279 0.010637 0.231254 ] [ 0.441721 0.989363 0.768746 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "K" "K" "Np" "Np" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.6647909355 "source-unit" "angstrom" } "b" { "source-value" 8.46462304 "source-unit" "angstrom" } "c" { "source-value" 7.9682156406 "source-unit" "angstrom" } "beta" { "source-value" 117.116394271 "source-unit" "degree" } }