{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/m" } "basis-atom-coordinates" { "source-value" [ [ 0.303877 0.5 0.865725 ] [ 0.602309 0.5 0.365278 ] [ 0.196123 0 0.134275 ] [ 0.897691 0 0.634722 ] [ 0.803877 0 0.865725 ] [ 0.102309 0 0.365278 ] [ 0.696123 0.5 0.134275 ] [ 0.397691 0.5 0.634722 ] [ 0.095705 0 0.844189 ] [ 0.800165 0 0.346998 ] [ 0.404295 0.5 0.155811 ] [ 0.199835 0 0.653002 ] [ 0.595705 0.5 0.844189 ] [ 0.300165 0.5 0.346998 ] [ 0.904295 0 0.155811 ] [ 0.699835 0.5 0.653002 ] [ 0.131855 0 0.991735 ] [ 0.236526 0.5 0.176912 ] [ 0.132208 0.5 0.849116 ] [ 0.367792 0 0.150884 ] [ 0.263474 0 0.823088 ] [ 0.057057 0 0.689076 ] [ 0.942943 0 0.310924 ] [ 0.368145 0.5 0.008265 ] [ 0.631849 0.5 0.508831 ] [ 0.054729 0 0.183169 ] [ 0.945271 0 0.816831 ] [ 0.728809 0 0.670651 ] [ 0.643704 0 0.35173 ] [ 0.856296 0.5 0.64827 ] [ 0.771191 0.5 0.329349 ] [ 0.868151 0 0.491169 ] [ 0.631855 0.5 0.991735 ] [ 0.736526 0 0.176912 ] [ 0.632208 0 0.849116 ] [ 0.867792 0.5 0.150884 ] [ 0.763474 0.5 0.823088 ] [ 0.557057 0.5 0.689076 ] [ 0.442943 0.5 0.310924 ] [ 0.868145 0 0.008265 ] [ 0.131849 0 0.508831 ] [ 0.554729 0.5 0.183169 ] [ 0.445271 0.5 0.816831 ] [ 0.228809 0.5 0.670651 ] [ 0.143704 0.5 0.35173 ] [ 0.356296 0 0.64827 ] [ 0.271191 0 0.329349 ] [ 0.368151 0.5 0.491169 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "Al" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "O" "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" 12.21469536 "source-unit" "angstrom" } "b" { "source-value" 3.80340048 "source-unit" "angstrom" } "c" { "source-value" 13.21592615 "source-unit" "angstrom" } "beta" { "source-value" 106.8901079 "source-unit" "degree" } }