{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-monoclinic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "P2_1/m" } "basis-atom-coordinates" { "source-value" [ [ 0.364141 0.75 0.477182 ] [ 0.869393 0.75 0.490431 ] [ 0.130607 0.25 0.509569 ] [ 0.635859 0.25 0.522818 ] [ 0.201698 0.75 0.850828 ] [ 0.707409 0.75 0.842007 ] [ 0.216045 0.25 0.850901 ] [ 0.798302 0.25 0.149172 ] [ 0.292591 0.25 0.157993 ] [ 0.28814 0.75 0.138082 ] [ 0.783955 0.75 0.149099 ] [ 0.71186 0.25 0.861918 ] [ 0.932331 0.494784 0.714119 ] [ 0.067669 0.994784 0.285881 ] [ 0.067669 0.505216 0.285881 ] [ 0.571443 0.996682 0.286692 ] [ 0.428557 0.496682 0.713308 ] [ 0.932331 0.005216 0.714119 ] [ 0.428557 0.003318 0.713308 ] [ 0.5 0.5 0 ] [ 0.571443 0.503318 0.286692 ] [ 0 0 0 ] [ 0.5 0 0 ] [ 0 0.5 0 ] [ 0.314997 0.489226 0.268927 ] [ 0.083127 0.955073 0.402947 ] [ 0.190633 0.487712 0.75484 ] [ 0.499967 0.964276 0.872128 ] [ 0.685003 0.510774 0.731073 ] [ 0.547257 0.75 0.241927 ] [ 0.190633 0.012288 0.75484 ] [ 0.951795 0.75 0.718653 ] [ 0.752836 0.433199 0.011035 ] [ 0.247164 0.933199 0.988965 ] [ 0.930183 0.25 0.763175 ] [ 0.611615 0.533132 0.40482 ] [ 0.314997 0.010774 0.268927 ] [ 0.452743 0.25 0.758073 ] [ 0.956122 0.75 0.03147 ] [ 0.584436 0.25 0.273919 ] [ 0.388385 0.466868 0.59518 ] [ 0.436481 0.25 0.974571 ] [ 0.611615 0.966868 0.40482 ] [ 0.94222 0.94899 0.872852 ] [ 0.415564 0.75 0.726081 ] [ 0.499967 0.535724 0.872128 ] [ 0.916873 0.044927 0.597053 ] [ 0.916873 0.455073 0.597053 ] [ 0.809367 0.987712 0.24516 ] [ 0.05778 0.05101 0.127148 ] [ 0.809367 0.512288 0.24516 ] [ 0.048205 0.25 0.281347 ] [ 0.685003 0.989226 0.731073 ] [ 0.563519 0.75 0.025429 ] [ 0.500033 0.035724 0.127872 ] [ 0.388385 0.033132 0.59518 ] [ 0.043878 0.25 0.96853 ] [ 0.247164 0.566801 0.988965 ] [ 0.94222 0.55101 0.872852 ] [ 0.500033 0.464276 0.127872 ] [ 0.05778 0.44899 0.127148 ] [ 0.083127 0.544927 0.402947 ] [ 0.752836 0.066801 0.011035 ] [ 0.069817 0.75 0.236825 ] ] } "species" { "source-value" [ "K" "K" "K" "K" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "Ca" "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" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.85488076023 "source-unit" "angstrom" } "b" { "source-value" 7.8084431 "source-unit" "angstrom" } "c" { "source-value" 15.1905605253 "source-unit" "angstrom" } "beta" { "source-value" 97.0060613986 "source-unit" "degree" } }