{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "C2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0.37519 0.75 ] [ 0 0.62481 0.25 ] [ 0.5 0.87519 0.75 ] [ 0.5 0.12481 0.25 ] [ 0 0 0.5 ] [ 0 0 0 ] [ 0.75 0.75 0.5 ] [ 0.75 0.25 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0.5 0 ] [ 0.25 0.25 0.5 ] [ 0.25 0.75 0 ] [ 0.319592 0.875055 0.753919 ] [ 0 0.193091 0.75 ] [ 0.344865 0.873766 0.435782 ] [ 0.344865 0.126234 0.935782 ] [ 0 0.55671 0.75 ] [ 0.680408 0.875055 0.746081 ] [ 0.319592 0.124945 0.253919 ] [ 0 0.44329 0.25 ] [ 0.655135 0.873766 0.064218 ] [ 0.655135 0.126234 0.564218 ] [ 0 0.806909 0.25 ] [ 0.680408 0.124945 0.246081 ] [ 0.819592 0.375055 0.753919 ] [ 0.5 0.693091 0.75 ] [ 0.844865 0.373766 0.435782 ] [ 0.844865 0.626234 0.935782 ] [ 0.5 0.05671 0.75 ] [ 0.180408 0.375055 0.746081 ] [ 0.819592 0.624945 0.253919 ] [ 0.5 0.94329 0.25 ] [ 0.155135 0.373766 0.064218 ] [ 0.155135 0.626234 0.564218 ] [ 0.5 0.306909 0.25 ] [ 0.180408 0.624945 0.246081 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "Hg" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" "F" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 10.65078964 "source-unit" "angstrom" } "b" { "source-value" 10.67706612 "source-unit" "angstrom" } "c" { "source-value" 7.99547367 "source-unit" "angstrom" } "beta" { "source-value" 129.79346101 "source-unit" "degree" } }