{ "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" [ [ 0.286164 0.75 0.145033 ] [ 0.713836 0.25 0.854967 ] [ 0.801146 0.25 0.377924 ] [ 0.198854 0.75 0.622076 ] [ 0.252079 0.25 0.38484 ] [ 0.747921 0.75 0.61516 ] [ 0.750826 0.75 0.105072 ] [ 0.249174 0.25 0.894928 ] [ 0.847473 0.960518 0.605766 ] [ 0.152527 0.460518 0.394234 ] [ 0.847473 0.539482 0.605766 ] [ 0.152527 0.039482 0.394234 ] [ 0.140413 0.25 0.002835 ] [ 0.859587 0.75 0.997165 ] [ 0.309888 0.463108 0.844266 ] [ 0.690112 0.963108 0.155734 ] [ 0.309888 0.036892 0.844266 ] [ 0.690112 0.536892 0.155734 ] [ 0.565751 0.75 0.639292 ] [ 0.434249 0.25 0.360708 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ca" "Ca" "C" "C" "C" "C" "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" 6.63415126 "source-unit" "angstrom" } "b" { "source-value" 5.30128387 "source-unit" "angstrom" } "c" { "source-value" 8.2583174 "source-unit" "angstrom" } "beta" { "source-value" 105.95121623 "source-unit" "degree" } }