{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2/c" } "basis-atom-coordinates" { "source-value" [ [ 0 0 0 ] [ 0.5 0.5 0.5 ] [ 0 0 0.5 ] [ 0.5 0.5 0 ] [ 0.71977 0.780399 0.470078 ] [ 0 0.932002 0.75 ] [ 0.28023 0.780399 0.029922 ] [ 0.5 0.432066 0.25 ] [ 0.5 0.567934 0.75 ] [ 0.71977 0.219601 0.970078 ] [ 0 0.067998 0.25 ] [ 0.28023 0.219601 0.529922 ] [ 0.205112 0.705199 0.450322 ] [ 0.205112 0.294801 0.950322 ] [ 0.794888 0.705199 0.049678 ] [ 0.794888 0.294801 0.549678 ] ] } "species" { "source-value" [ "Nb" "Nb" "Nb" "Nb" "O" "O" "O" "O" "O" "O" "O" "O" "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" 5.62498196273 "source-unit" "angstrom" } "b" { "source-value" 5.50551382172 "source-unit" "angstrom" } "c" { "source-value" 7.67630965153 "source-unit" "angstrom" } "beta" { "source-value" 91.658811037 "source-unit" "degree" } }