{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P-6m2" } "basis-atom-coordinates" { "source-value" [ [ 0.727206 0.454413 0.5 ] [ 0.726181 0.093414 0.5 ] [ 0.150049 0.664024 0 ] [ 0.726181 0.632767 0.5 ] [ 0.545587 0.272794 0.5 ] [ 0.335976 0.486025 0 ] [ 0.727206 0.272794 0.5 ] [ 0.335976 0.849951 0 ] [ 0.367233 0.273819 0.5 ] [ 0.906272 0.453136 0.5 ] [ 0.513975 0.849951 0 ] [ 0.150049 0.486025 0 ] [ 0.906586 0.273819 0.5 ] [ 0.908815 0.817631 0.5 ] [ 0.691914 0.845957 0 ] [ 0.513975 0.664024 0 ] [ 0.908815 0.091185 0.5 ] [ 0.546864 0.453136 0.5 ] [ 0.333333 0.666667 0.5 ] [ 0.367233 0.093414 0.5 ] [ 0.546864 0.093728 0.5 ] [ 0.154043 0.845957 0 ] [ 0.182369 0.091185 0.5 ] [ 0.154043 0.308086 0 ] [ 0.906586 0.632767 0.5 ] [ 0.306856 0.153428 0 ] [ 0.394832 0.971274 0.5 ] [ 0.028726 0.605168 0.5 ] [ 0.02686 0.51343 0 ] [ 0.30629 0.970372 0 ] [ 0.576442 0.971274 0.5 ] [ 0.30629 0.335919 0 ] [ 0.754162 0.970451 0.5 ] [ 0.576442 0.605168 0.5 ] [ 0.486728 0.153994 0 ] [ 0.072056 0.036028 0 ] [ 0.664081 0.970372 0 ] [ 0.216289 0.245838 0.5 ] [ 0.963972 0.036028 0 ] [ 0.029628 0.69371 0 ] [ 0.835925 0.971795 0 ] [ 0.028205 0.164075 0 ] [ 0.13587 0.164075 0 ] [ 0.666667 0.333333 0 ] [ 0.486728 0.332734 0 ] [ 0.664081 0.69371 0 ] [ 0.028205 0.86413 0 ] [ 0.667266 0.513272 0 ] [ 0.208885 0.791115 0.5 ] [ 0.394832 0.423558 0.5 ] [ 0.029628 0.335919 0 ] [ 0.208885 0.417769 0.5 ] [ 0.13587 0.971795 0 ] [ 0.846006 0.513272 0 ] [ 0.582231 0.791115 0.5 ] [ 0.040442 0.959558 0.5 ] [ 0.963972 0.927944 0 ] [ 0.919115 0.959558 0.5 ] [ 0.48657 0.51343 0 ] [ 0.029549 0.783711 0.5 ] [ 0.754162 0.783711 0.5 ] [ 0.205293 0.602646 0.5 ] [ 0.48657 0.97314 0 ] [ 0.397354 0.602646 0.5 ] [ 0.667266 0.153994 0 ] [ 0.028726 0.423558 0.5 ] [ 0.397354 0.794707 0.5 ] [ 0.846006 0.332734 0 ] [ 0.216289 0.970451 0.5 ] [ 0.846572 0.693144 0 ] [ 0.846572 0.153428 0 ] [ 0.040442 0.080885 0.5 ] [ 0.029549 0.245838 0.5 ] [ 0.835925 0.86413 0 ] [ 0.092513 0.725885 0.5 ] [ 0.088788 0.544394 0.5 ] [ 0.963257 0.2145 0 ] [ 0.42777 0.035977 0 ] [ 0.964023 0.391792 0 ] [ 0.092513 0.366628 0.5 ] [ 0.785473 0.392737 0 ] [ 0.264634 0.529268 0.5 ] [ 0.42777 0.391792 0 ] [ 0.7855 0.036743 0 ] [ 0.426365 0.213182 0 ] [ 0.805928 0.902964 0.5 ] [ 0.455606 0.911212 0.5 ] [ 0.607263 0.214527 0 ] [ 0.264634 0.735366 0.5 ] [ 0.097036 0.194072 0.5 ] [ 0.470732 0.735366 0.5 ] [ 0.274115 0.366628 0.5 ] [ 0.633372 0.725885 0.5 ] [ 0.786818 0.213182 0 ] [ 0.274115 0.907487 0.5 ] [ 0.608208 0.035977 0 ] [ 0.964023 0.57223 0 ] [ 0.097036 0.902964 0.5 ] [ 0.608208 0.57223 0 ] [ 0.633372 0.907487 0.5 ] [ 0.455606 0.544394 0.5 ] [ 0.607263 0.392737 0 ] [ 0.963257 0.748757 0 ] [ 0.7855 0.748757 0 ] [ 0.251243 0.2145 0 ] [ 0.251243 0.036743 0 ] [ 0.786818 0.573635 0 ] ] } "species" { "source-value" [ "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ce" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "Ni" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" "P" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 22.20964131 "source-unit" "angstrom" } "c" { "source-value" 3.90894202 "source-unit" "angstrom" } }