{ "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" [ [ 0.250909 0.499518 0.083786 ] [ 0.749091 0.999518 0.416214 ] [ 0.749091 0.500482 0.916214 ] [ 0.250909 0.000482 0.583786 ] [ 0 0.5 0.5 ] [ 0 0 0 ] [ 0.820709 0.299474 0.124886 ] [ 0.179291 0.799474 0.375114 ] [ 0.179291 0.700526 0.875114 ] [ 0.820709 0.200526 0.624886 ] [ 0.666615 0.806159 0.180902 ] [ 0.333385 0.306159 0.319098 ] [ 0.666615 0.693841 0.680902 ] [ 0.333385 0.193841 0.819098 ] [ 0.431367 0.302641 0.208058 ] [ 0.568633 0.802641 0.291942 ] [ 0.931234 0.19146 0.550208 ] [ 0.068766 0.69146 0.949792 ] [ 0.068766 0.80854 0.449792 ] [ 0.931234 0.30854 0.050208 ] [ 0.88573 0.586496 0.666495 ] [ 0.11427 0.086496 0.833505 ] [ 0.11427 0.413504 0.333505 ] [ 0.88573 0.913504 0.166495 ] [ 0.551194 0.794401 0.584526 ] [ 0.448806 0.294401 0.915474 ] [ 0.448806 0.205599 0.415474 ] [ 0.551194 0.705599 0.084526 ] [ 0.568633 0.697359 0.791942 ] [ 0.431367 0.197359 0.708058 ] ] } "species" { "source-value" [ "Cu" "Cu" "Cu" "Cu" "Cu" "Cu" "H" "H" "H" "H" "C" "C" "C" "C" "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" 5.0700369115 "source-unit" "angstrom" } "b" { "source-value" 6.03063467 "source-unit" "angstrom" } "c" { "source-value" 10.5000680897 "source-unit" "angstrom" } "beta" { "source-value" 92.7431030364 "source-unit" "degree" } }