{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Cm" } "basis-atom-coordinates" { "source-value" [ [ 0.003348 0 0.761247 ] [ 0.249682 0.754444 0.746142 ] [ 0.000857 0 0.236787 ] [ 0.25001 0.750955 0.251469 ] [ 0.249682 0.245556 0.746142 ] [ 0.493311 0 0.732287 ] [ 0.25001 0.249045 0.251469 ] [ 0.498763 0 0.265415 ] [ 0.503348 0.5 0.761247 ] [ 0.749682 0.254444 0.746142 ] [ 0.500857 0.5 0.236787 ] [ 0.75001 0.250955 0.251469 ] [ 0.749682 0.745556 0.746142 ] [ 0.993311 0.5 0.732287 ] [ 0.75001 0.749045 0.251469 ] [ 0.998763 0.5 0.265415 ] [ 0.240206 0 0.999876 ] [ 0.998733 0.25968 0.505775 ] [ 0.998733 0.74032 0.505775 ] [ 0.759777 0 0.999883 ] [ 0.740206 0.5 0.999876 ] [ 0.498733 0.75968 0.505775 ] [ 0.498733 0.24032 0.505775 ] [ 0.259777 0.5 0.999883 ] [ 0.248219 0 0.615501 ] [ 0.748219 0.5 0.615501 ] [ 0.247788 0 0.386599 ] [ 0.000003 0.252324 0.884073 ] [ 0.000047 0.252311 0.115567 ] [ 0.000003 0.747676 0.884073 ] [ 0.000047 0.747689 0.115567 ] [ 0.752052 0 0.61591 ] [ 0.751966 0 0.384988 ] [ 0.747788 0.5 0.386599 ] [ 0.500003 0.752324 0.884073 ] [ 0.500047 0.752311 0.115567 ] [ 0.500003 0.247676 0.884073 ] [ 0.500047 0.247689 0.115567 ] [ 0.252052 0.5 0.61591 ] [ 0.251966 0.5 0.384988 ] [ 0.00033 0 0.88058 ] [ 0.250014 0.750072 0.904601 ] [ 0.000753 0 0.584515 ] [ 0.250446 0.751332 0.596957 ] [ 0.999683 0 0.417074 ] [ 0.750118 0.249459 0.402556 ] [ 0.00011 0 0.12001 ] [ 0.750029 0.250012 0.095801 ] [ 0.000001 0.198967 0.000141 ] [ 0.228681 0 0.71373 ] [ 0.226646 0 0.2833 ] [ 0.000055 0.273829 0.78236 ] [ 0.00014 0.27383 0.217575 ] [ 0.300984 0 0.49963 ] [ 0.499922 0 0.917531 ] [ 0.250014 0.249928 0.904601 ] [ 0.250446 0.248668 0.596957 ] [ 0.499185 0 0.617541 ] [ 0.750029 0.749988 0.095801 ] [ 0.500028 0 0.082674 ] [ 0.750118 0.750541 0.402556 ] [ 0.500658 0 0.378747 ] [ 0.700802 0 0.499848 ] [ 0.000055 0.726171 0.78236 ] [ 0.00014 0.72617 0.217575 ] [ 0.773046 0 0.717965 ] [ 0.77433 0 0.282329 ] [ 0.000001 0.801033 0.000141 ] [ 0.50033 0.5 0.88058 ] [ 0.750014 0.250072 0.904601 ] [ 0.500753 0.5 0.584515 ] [ 0.750446 0.251332 0.596957 ] [ 0.499683 0.5 0.417074 ] [ 0.250118 0.749459 0.402556 ] [ 0.50011 0.5 0.12001 ] [ 0.250029 0.750012 0.095801 ] [ 0.500001 0.698967 0.000141 ] [ 0.728681 0.5 0.71373 ] [ 0.726646 0.5 0.2833 ] [ 0.500055 0.773829 0.78236 ] [ 0.50014 0.77383 0.217575 ] [ 0.800984 0.5 0.49963 ] [ 0.999922 0.5 0.917531 ] [ 0.750014 0.749928 0.904601 ] [ 0.750446 0.748668 0.596957 ] [ 0.999185 0.5 0.617541 ] [ 0.250029 0.249988 0.095801 ] [ 0.000028 0.5 0.082674 ] [ 0.250118 0.250541 0.402556 ] [ 0.000658 0.5 0.378747 ] [ 0.200802 0.5 0.499848 ] [ 0.500055 0.226171 0.78236 ] [ 0.50014 0.22617 0.217575 ] [ 0.273046 0.5 0.717965 ] [ 0.27433 0.5 0.282329 ] [ 0.500001 0.301033 0.000141 ] ] } "species" { "source-value" [ "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "La" "La" "La" "La" "La" "La" "La" "La" "Ti" "Ti" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "Nb" "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" "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" 8.00506103 "source-unit" "angstrom" } "b" { "source-value" 7.9983456 "source-unit" "angstrom" } "c" { "source-value" 18.45094314 "source-unit" "angstrom" } "beta" { "source-value" 90.02691163 "source-unit" "degree" } }