{ "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" [ [ 0.718711 0.513078 0.008968 ] [ 0.718711 0.986922 0.508968 ] [ 0.281289 0.486922 0.991032 ] [ 0.281289 0.013078 0.491032 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0 ] [ 0.099299 0.641769 0.519202 ] [ 0.099299 0.858231 0.019202 ] [ 0.900701 0.358231 0.480798 ] [ 0.900701 0.141769 0.980798 ] [ 0.918956 0.303438 0.43726 ] [ 0.918956 0.196562 0.93726 ] [ 0.081044 0.696562 0.56274 ] [ 0.081044 0.803438 0.06274 ] [ 0.957497 0.288659 0.266105 ] [ 0.957497 0.211341 0.766105 ] [ 0.042503 0.711341 0.733895 ] [ 0.042503 0.788659 0.233895 ] [ 0.926551 0.654167 0.71117 ] [ 0.926551 0.845833 0.21117 ] [ 0.073449 0.345833 0.28883 ] [ 0.073449 0.154167 0.78883 ] [ 0.175908 0.054483 0.928754 ] [ 0.175908 0.445517 0.428754 ] [ 0.824092 0.945517 0.071246 ] [ 0.824092 0.554483 0.571246 ] [ 0.572062 0.22171 0.578808 ] [ 0.572062 0.27829 0.078808 ] [ 0.427938 0.77829 0.421192 ] [ 0.427938 0.72171 0.921192 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Zn" "Zn" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "H" "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" 9.45233219 "source-unit" "angstrom" } "b" { "source-value" 5.91695545 "source-unit" "angstrom" } "c" { "source-value" 12.9565795 "source-unit" "angstrom" } "beta" { "source-value" 131.25470522 "source-unit" "degree" } }