{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/bulk-modulus-isothermal-cubic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "I-43d" } "basis-atom-coordinates" { "source-value" [ [ 0.549284 0.450716 0.950716 ] [ 0.799284 0.799284 0.799284 ] [ 0.450716 0.950716 0.549284 ] [ 0.950716 0.549284 0.450716 ] [ 0.200716 0.700716 0.799284 ] [ 0.200716 0.299284 0.700716 ] [ 0.799284 0.200716 0.700716 ] [ 0.049284 0.049284 0.049284 ] [ 0.049284 0.950716 0.450716 ] [ 0.299284 0.299284 0.299284 ] [ 0.950716 0.450716 0.049284 ] [ 0.450716 0.049284 0.950716 ] [ 0.700716 0.200716 0.299284 ] [ 0.700716 0.799284 0.200716 ] [ 0.299284 0.700716 0.200716 ] [ 0.549284 0.549284 0.549284 ] [ 0.125 0 0.75 ] [ 0.5 0.75 0.875 ] [ 0 0.75 0.125 ] [ 0.75 0.125 0 ] [ 0.75 0.875 0.5 ] [ 0.875 0.5 0.75 ] [ 0.625 0.5 0.25 ] [ 0 0.25 0.375 ] [ 0.5 0.25 0.625 ] [ 0.25 0.625 0.5 ] [ 0.25 0.375 0 ] [ 0.375 0 0.25 ] ] } "species" { "source-value" [ "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "Sc" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" "C" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.22637977342 "source-unit" "angstrom" } "isothermal-bulk-modulus" { "source-value" 111.89056916610627 "source-unit" "GPa" "source-std-uncert-value" 0.000004915598154298095 } }