{ "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" [ [ 0.760788 0.662564 0.41567 ] [ 0.739212 0.162564 0.58433 ] [ 0.239212 0.337436 0.58433 ] [ 0.260788 0.837436 0.41567 ] [ 0.5 0.5 0 ] [ 0 0 0 ] [ 0.134681 0.823212 0.683414 ] [ 0.365319 0.323212 0.316586 ] [ 0.876042 0.672159 0.134865 ] [ 0.623958 0.172159 0.865135 ] [ 0.123958 0.327841 0.865135 ] [ 0.376042 0.827841 0.134865 ] [ 0.634681 0.676788 0.683414 ] [ 0.865319 0.176788 0.316586 ] [ 0.910597 0.345785 0.443549 ] [ 0.589403 0.845785 0.556451 ] [ 0.089403 0.654215 0.556451 ] [ 0.410597 0.154215 0.443549 ] [ 0.074069 0.113143 0.344393 ] [ 0.425931 0.613143 0.655607 ] [ 0.925931 0.886857 0.655607 ] [ 0.574069 0.386857 0.344393 ] [ 0.720854 0.506927 0.606741 ] [ 0.779146 0.006927 0.393259 ] [ 0.468819 0.778171 0.299956 ] [ 0.031181 0.278171 0.700044 ] [ 0.531181 0.221829 0.700044 ] [ 0.968819 0.721829 0.299956 ] [ 0.176666 0.882125 0.151692 ] [ 0.323334 0.382125 0.848308 ] [ 0.823334 0.117875 0.848308 ] [ 0.676666 0.617875 0.151692 ] [ 0.822873 0.891472 0.058224 ] [ 0.677127 0.391472 0.941776 ] [ 0.177127 0.108528 0.941776 ] [ 0.322873 0.608528 0.058224 ] [ 0.279146 0.493073 0.393259 ] [ 0.220854 0.993073 0.606741 ] ] } "species" { "source-value" [ "Sm" "Sm" "Sm" "Sm" "Cu" "Cu" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "Se" "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" 8.25779466697 "source-unit" "angstrom" } "b" { "source-value" 7.03748901 "source-unit" "angstrom" } "c" { "source-value" 10.8180096483 "source-unit" "angstrom" } "beta" { "source-value" 109.946058669 "source-unit" "degree" } }