{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-tetragonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P4_122" } "basis-atom-coordinates" { "source-value" [ [ 0 0.428283 0 ] [ 0 0.571717 0.5 ] [ 0.428283 0 0.75 ] [ 0.571717 0 0.25 ] [ 0.01516 0.15057 0.811835 ] [ 0.01516 0.84943 0.688165 ] [ 0.111798 0.669504 0.7991 ] [ 0.111798 0.330496 0.7009 ] [ 0.148517 0.306552 0.277474 ] [ 0.148517 0.693448 0.222526 ] [ 0.15057 0.01516 0.938165 ] [ 0.15057 0.98484 0.561835 ] [ 0.306552 0.851483 0.027474 ] [ 0.306552 0.148517 0.472526 ] [ 0.330496 0.111798 0.0491 ] [ 0.330496 0.888202 0.4509 ] [ 0.380565 0.380565 0.375 ] [ 0.380565 0.619435 0.125 ] [ 0.364965 0.565843 0.798053 ] [ 0.364965 0.434157 0.701947 ] [ 0.434157 0.364965 0.048053 ] [ 0.434157 0.635035 0.451947 ] [ 0.565843 0.635035 0.548053 ] [ 0.565843 0.364965 0.951947 ] [ 0.635035 0.565843 0.201947 ] [ 0.635035 0.434157 0.298053 ] [ 0.619435 0.380565 0.625 ] [ 0.619435 0.619435 0.875 ] [ 0.669504 0.111798 0.9509 ] [ 0.669504 0.888202 0.5491 ] [ 0.693448 0.148517 0.527474 ] [ 0.693448 0.851483 0.972526 ] [ 0.84943 0.01516 0.061835 ] [ 0.84943 0.98484 0.438165 ] [ 0.851483 0.306552 0.722526 ] [ 0.851483 0.693448 0.777474 ] [ 0.888202 0.669504 0.2009 ] [ 0.888202 0.330496 0.2991 ] [ 0.98484 0.15057 0.188165 ] [ 0.98484 0.84943 0.311835 ] [ 0.027775 0.366389 0.326686 ] [ 0.027775 0.633611 0.173314 ] [ 0.034073 0.034073 0.875 ] [ 0.034073 0.965927 0.625 ] [ 0.12036 0.196764 0.205478 ] [ 0.12036 0.803236 0.294522 ] [ 0.133217 0.781741 0.72925 ] [ 0.133217 0.218259 0.77075 ] [ 0.196764 0.12036 0.544522 ] [ 0.196764 0.87964 0.955478 ] [ 0.218259 0.133217 0.97925 ] [ 0.218259 0.866783 0.52075 ] [ 0.223158 0.5936 0.834123 ] [ 0.223158 0.4064 0.665877 ] [ 0.282378 0.344624 0.29098 ] [ 0.282378 0.655377 0.20902 ] [ 0.344624 0.717622 0.04098 ] [ 0.344624 0.282378 0.45902 ] [ 0.359696 0.470186 0.091556 ] [ 0.359696 0.529814 0.408444 ] [ 0.366389 0.972225 0.076686 ] [ 0.366389 0.027775 0.423314 ] [ 0.4064 0.223158 0.084123 ] [ 0.4064 0.776842 0.415877 ] [ 0.470186 0.359696 0.658444 ] [ 0.470186 0.640304 0.841556 ] [ 0.529814 0.359696 0.341556 ] [ 0.529814 0.640304 0.158444 ] [ 0.5936 0.776842 0.584123 ] [ 0.5936 0.223158 0.915877 ] [ 0.633611 0.027775 0.576686 ] [ 0.633611 0.972225 0.923314 ] [ 0.640304 0.470186 0.908444 ] [ 0.640304 0.529814 0.591556 ] [ 0.655377 0.282378 0.54098 ] [ 0.655377 0.717622 0.95902 ] [ 0.717622 0.344624 0.70902 ] [ 0.717622 0.655377 0.79098 ] [ 0.776842 0.4064 0.334123 ] [ 0.776842 0.5936 0.165877 ] [ 0.781741 0.133217 0.02075 ] [ 0.781741 0.866783 0.47925 ] [ 0.803236 0.12036 0.455478 ] [ 0.803236 0.87964 0.044522 ] [ 0.866783 0.781741 0.27075 ] [ 0.866783 0.218259 0.22925 ] [ 0.87964 0.803236 0.705478 ] [ 0.87964 0.196764 0.794522 ] [ 0.965927 0.034073 0.125 ] [ 0.965927 0.965927 0.375 ] [ 0.972225 0.366389 0.673314 ] [ 0.972225 0.633611 0.826686 ] ] } "species" { "source-value" [ "Cs" "Cs" "Cs" "Cs" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "B" "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" "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" 9.36878345 "source-unit" "angstrom" } "c" { "source-value" 12.93727009 "source-unit" "angstrom" } }