{ "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" [ [ 0.001486 0.380931 0.764522 ] [ 0.498514 0.880931 0.235478 ] [ 0.501486 0.119069 0.764522 ] [ 0.998514 0.619069 0.235478 ] [ 0.370961 0.419503 0.07337 ] [ 0.187092 0.148058 0.436873 ] [ 0.312908 0.648058 0.563127 ] [ 0.812908 0.851942 0.563127 ] [ 0.129039 0.919503 0.92663 ] [ 0.629039 0.580497 0.92663 ] [ 0.870961 0.080497 0.07337 ] [ 0.687092 0.351942 0.436873 ] [ 0.386323 0.394745 0.378476 ] [ 0.613677 0.605255 0.621524 ] [ 0.886323 0.105255 0.378476 ] [ 0.169998 0.166814 0.137369 ] [ 0.330002 0.666814 0.862631 ] [ 0.830002 0.833186 0.862631 ] [ 0.669998 0.333186 0.137369 ] [ 0.113677 0.894745 0.621524 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Si" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" "Ir" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.79051040483 "source-unit" "angstrom" } "b" { "source-value" 6.77458041 "source-unit" "angstrom" } "c" { "source-value" 7.97733482436 "source-unit" "angstrom" } "beta" { "source-value" 91.8390401495 "source-unit" "degree" } }