{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pmcn" } "basis-atom-coordinates" { "source-value" [ [ 0.25 0.929411 0.903675 ] [ 0.75 0.070589 0.096325 ] [ 0.75 0.429411 0.596325 ] [ 0.25 0.570589 0.403675 ] [ 0.25 0.114905 0.286866 ] [ 0.75 0.885095 0.713134 ] [ 0.75 0.614905 0.213134 ] [ 0.25 0.385095 0.786866 ] [ 0.25 0.398071 0.073827 ] [ 0.75 0.601929 0.926173 ] [ 0.75 0.898071 0.426173 ] [ 0.25 0.101929 0.573827 ] [ 0.25 0.717288 0.660603 ] [ 0.75 0.282712 0.339397 ] [ 0.75 0.217288 0.839397 ] [ 0.25 0.782712 0.160603 ] [ 0.997743 0.158421 0.4319 ] [ 0.497743 0.841579 0.5681 ] [ 0.002257 0.658421 0.0681 ] [ 0.502257 0.341579 0.9319 ] [ 0.002257 0.841579 0.5681 ] [ 0.502257 0.158421 0.4319 ] [ 0.997743 0.341579 0.9319 ] [ 0.497743 0.658421 0.0681 ] [ 0.501323 0.360435 0.228033 ] [ 0.001323 0.639565 0.771967 ] [ 0.498677 0.860435 0.271967 ] [ 0.998677 0.139565 0.728033 ] [ 0.498677 0.639565 0.771967 ] [ 0.998677 0.360435 0.228033 ] [ 0.501323 0.139565 0.728033 ] [ 0.001323 0.860435 0.271967 ] [ 0.25 0.090105 0.101853 ] [ 0.75 0.909895 0.898147 ] [ 0.75 0.590105 0.398147 ] [ 0.25 0.409895 0.601853 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Lu" "Cu" "Cu" "Cu" "Cu" "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" 5.62016643 "source-unit" "angstrom" } "b" { "source-value" 7.09310849 "source-unit" "angstrom" } "c" { "source-value" 12.05655721 "source-unit" "angstrom" } }