{ "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" [ [ 0.347118 0.786203 0.806142 ] [ 0.347118 0.213797 0.306142 ] [ 0.152882 0.713797 0.193858 ] [ 0.152882 0.286203 0.693858 ] [ 0.847118 0.286203 0.806142 ] [ 0.847118 0.713797 0.306142 ] [ 0.652882 0.213797 0.193858 ] [ 0.652882 0.786203 0.693858 ] [ 0.324378 0.297831 0.690186 ] [ 0.175622 0.797831 0.809814 ] [ 0.5 0.615559 0.25 ] [ 0.324378 0.702169 0.190186 ] [ 0 0.884441 0.75 ] [ 0.175622 0.202169 0.309814 ] [ 0.824378 0.797831 0.690186 ] [ 0.675622 0.297831 0.809814 ] [ 0 0.115559 0.25 ] [ 0.824378 0.202169 0.190186 ] [ 0.5 0.384441 0.75 ] [ 0.675622 0.702169 0.309814 ] [ 0 0.362192 0.75 ] [ 0.5 0.137808 0.25 ] [ 0.5 0.862192 0.75 ] [ 0 0.637808 0.25 ] [ 0.361817 0.930118 0.11152 ] [ 0.861817 0.569882 0.61152 ] [ 0.922544 0.158494 0.507019 ] [ 0.138183 0.569882 0.88848 ] [ 0.422544 0.341506 0.007019 ] [ 0.577456 0.341506 0.492981 ] [ 0.077456 0.158494 0.992981 ] [ 0.638183 0.930118 0.38848 ] [ 0.861817 0.430118 0.11152 ] [ 0.361817 0.069882 0.61152 ] [ 0.422544 0.658494 0.507019 ] [ 0.638183 0.069882 0.88848 ] [ 0.922544 0.841506 0.007019 ] [ 0.077456 0.841506 0.492981 ] [ 0.577456 0.658494 0.992981 ] [ 0.138183 0.430118 0.38848 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Ba" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Li" "Nb" "Nb" "Nb" "Nb" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" "N" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 19.528400302 "source-unit" "angstrom" } "b" { "source-value" 5.71605075215 "source-unit" "angstrom" } "c" { "source-value" 11.1400404917 "source-unit" "angstrom" } "beta" { "source-value" 149.340981662 "source-unit" "degree" } }