From 4ffabe359b6212196a50a785fa77c79b124f3241 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 14:53:53 +0800 Subject: [PATCH 1/7] update _dispersion_real_cu Now matches values given in Table 4.2.6.8 in ITC 2004 --- templ_enum.cif | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 1c9be3e..cf9ca85 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1208,26 +1208,26 @@ save_dispersion_real_cu loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0 [ D ] 0.0 [ He ] 0.0 [ Li ] 0.001 [ Be ] 0.003 - [ B ] 0.008 [ C ] 0.017 [ N ] 0.029 [ O ] 0.047 [ F ] 0.069 - [ Ne ] 0.097 [ Na ] 0.129 [ Mg ] 0.165 [ Al ] 0.204 [ Si ] 0.244 - [ P ] 0.283 [ S ] 0.319 [ Cl ] 0.348 [ Ar ] 0.366 [ K ] 0.365 - [ Ca ] 0.341 [ Sc ] 0.285 [ Ti ] 0.189 [ V ] 0.035 [ Cr ] -0.198 - [ Mn ] -0.568 [ Fe ] -1.179 [ Co ] -2.464 [ Ni ] -2.956 [ Cu ] -2.019 - [ Zn ] -1.612 [ Ga ] -1.354 [ Ge ] -1.163 [ As ] -1.011 [ Se ] -0.879 - [ Br ] -0.767 [ Kr ] -0.665 [ Rb ] -0.574 [ Sr ] -0.465 [ Y ] -0.386 - [ Zr ] -0.314 [ Nb ] -0.248 [ Mo ] -0.191 [ Tc ] -0.145 [ Ru ] -0.105 - [ Rh ] -0.077 [ Pd ] -0.059 [ Ag ] -0.06 [ Cd ] -0.079 [ In ] -0.126 - [ Sn ] -0.194 [ Sb ] -0.287 [ Te ] -0.418 [ I ] -0.579 [ Xe ] -0.783 - [ Cs ] -1.022 [ Ba ] -1.334 [ La ] -1.716 [ Ce ] -2.17 [ Pr ] -2.939 - [ Nd ] -3.431 [ Pm ] -4.357 [ Sm ] -5.696 [ Eu ] -7.718 [ Gd ] -9.242 - [ Tb ] -9.498 [ Dy ] -10.423 [ Ho ] -12.255 [ Er ] -9.733 [ Tm ] -8.488 - [ Yb ] -7.701 [ Lu ] -7.133 [ Hf ] -6.715 [ Ta ] -6.351 [ W ] -6.048 - [ Re ] -5.79 [ Os ] -5.581 [ Ir ] -5.391 [ Pt ] -5.233 [ Au ] -5.096 - [ Hg ] -4.99 [ Tl ] -4.883 [ Pb ] -4.818 [ Bi ] -4.776 [ Po ] -4.756 - [ At ] -4.772 [ Rn ] -4.787 [ Fr ] -4.833 [ Ra ] -4.898 [ Ac ] -4.994 - [ Th ] -5.091 [ Pa ] -5.216 [ U ] -5.359 [ Np ] -5.529 [ Pu ] -5.712 - [ Am ] -5.93 [ Cm ] -6.176 [ Bk ] -6.498 [ Cf ] -6.798 + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0008 [ Be ] 0.0038 + [ B ] 0.0090 [ C ] 0.0181 [ N ] 0.0311 [ O ] 0.0492 [ F ] 0.0727 + [ Ne ] 0.1019 [ Na ] 0.1353 [ Mg ] 0.1719 [ Al ] 0.2130 [ Si ] 0.2541 + [ P ] 0.2955 [ S ] 0.3331 [ Cl ] 0.3639 [ Ar ] 0.3843 [ K ] 0.3868 + [ Ca ] 0.3641 [ Sc ] 0.3119 [ Ti ] 0.2191 [ V ] 0.0687 [ Cr ] -0.1635 + [ Mn ] -0.5299 [ Fe ] -1.1336 [ Co ] -2.3653 [ Ni ] -3.0029 [ Cu ] -1.9646 + [ Zn ] -1.5491 [ Ga ] -1.2846 [ Ge ] -1.0885 [ As ] -0.9300 [ Se ] -0.7943 + [ Br ] -0.6763 [ Kr ] -0.5657 [ Rb ] -0.4688 [ Sr ] -0.3528 [ Y ] -0.2670 + [ Zr ] -0.1862 [ Nb ] -0.1121 [ Mo ] -0.0483 [ Tc ] 0.0057 [ Ru ] 0.0552 + [ Rh ] 0.0927 [ Pd ] 0.1215 [ Ag ] 0.1306 [ Cd ] 0.1185 [ In ] 0.0822 + [ Sn ] 0.0259 [ Sb ] -0.0562 [ Te ] -0.1759 [ I ] -0.3257 [ Xe ] -0.5179 + [ Cs ] -0.7457 [ Ba ] -1.0456 [ La ] -1.4094 [ Ce ] -1.8482 [ Pr ] -2.4164 + [ Nd ] -3.1807 [ Pm ] -4.0598 [ Sm ] -5.3236 [ Eu ] -8.9294 [ Gd ] -8.8380 + [ Tb ] -9.1472 [ Dy ] -9.8046 [ Ho ] -14.9734 [ Er ] -9.4367 [ Tm ] -8.0393 + [ Yb ] -7.2108 [ Lu ] -6.6179 [ Hf ] -6.1794 [ Ta ] -5.7959 [ W ] -5.4734 + [ Re ] -5.2083 [ Os ] -4.9801 [ Ir ] -4.7710 [ Pt ] -4.5932 [ Au ] -4.4197 + [ Hg ] -4.2923 [ Tl ] -4.1627 [ Pb ] -4.0753 [ Bi ] -4.0111 [ Po ] -3.9670 + [ At ] -3.9588 [ Rn ] -3.9487 [ Fr ] -3.9689 [ Ra ] -4.0088 [ Ac ] -4.0794 + [ Th ] -4.1491 [ Pa ] -4.2473 [ U ] -4.3638 [ Np ] -4.5053 [ Pu ] -4.6563 + [ Am ] -4.8483 [ Cm ] -5.0611 [ Bk ] -5.3481 [ Cf ] -5.5545 save_ From 985c6facc14c8d148047dd3f79944e6a2aa651af Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 14:57:15 +0800 Subject: [PATCH 2/7] update _dispersion_imag_cu --- templ_enum.cif | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index cf9ca85..da653e6 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1238,26 +1238,26 @@ save_dispersion_imag_cu loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0 [ D ] 0.0 [ He ] 0.0 [ Li ] 0.0 [ Be ] 0.001 - [ B ] 0.004 [ C ] 0.009 [ N ] 0.018 [ O ] 0.032 [ F ] 0.053 - [ Ne ] 0.083 [ Na ] 0.124 [ Mg ] 0.177 [ Al ] 0.246 [ Si ] 0.33 - [ P ] 0.434 [ S ] 0.557 [ Cl ] 0.702 [ Ar ] 0.872 [ K ] 1.066 - [ Ca ] 1.286 [ Sc ] 1.533 [ Ti ] 1.807 [ V ] 2.11 [ Cr ] 2.443 - [ Mn ] 2.808 [ Fe ] 3.204 [ Co ] 3.608 [ Ni ] 0.509 [ Cu ] 0.589 - [ Zn ] 0.678 [ Ga ] 0.777 [ Ge ] 0.886 [ As ] 1.006 [ Se ] 1.139 - [ Br ] 1.283 [ Kr ] 1.439 [ Rb ] 1.608 [ Sr ] 1.82 [ Y ] 2.025 - [ Zr ] 2.245 [ Nb ] 2.482 [ Mo ] 2.735 [ Tc ] 3.005 [ Ru ] 3.296 - [ Rh ] 3.605 [ Pd ] 3.934 [ Ag ] 4.282 [ Cd ] 4.653 [ In ] 5.045 - [ Sn ] 5.459 [ Sb ] 5.894 [ Te ] 6.352 [ I ] 6.835 [ Xe ] 7.348 - [ Cs ] 7.904 [ Ba ] 8.46 [ La ] 9.036 [ Ce ] 9.648 [ Pr ] 10.535 - [ Nd ] 10.933 [ Pm ] 11.614 [ Sm ] 12.32 [ Eu ] 11.276 [ Gd ] 11.946 - [ Tb ] 9.242 [ Dy ] 9.748 [ Ho ] 3.704 [ Er ] 3.937 [ Tm ] 4.181 - [ Yb ] 4.432 [ Lu ] 4.693 [ Hf ] 4.977 [ Ta ] 5.271 [ W ] 5.577 - [ Re ] 5.891 [ Os ] 6.221 [ Ir ] 6.566 [ Pt ] 6.925 [ Au ] 7.297 - [ Hg ] 7.686 [ Tl ] 8.089 [ Pb ] 8.505 [ Bi ] 8.93 [ Po ] 9.383 - [ At ] 9.843 [ Rn ] 10.317 [ Fr ] 10.803 [ Ra ] 11.296 [ Ac ] 11.799 - [ Th ] 12.33 [ Pa ] 12.868 [ U ] 13.409 [ Np ] 13.967 [ Pu ] 14.536 - [ Am ] 15.087 [ Cm ] 15.634 [ Bk ] 16.317 [ Cf ] 16.93 + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0003 [ Be ] 0.0014 + [ B ] 0.0039 [ C ] 0.0091 [ N ] 0.0180 [ O ] 0.0322 [ F ] 0.0534 + [ Ne ] 0.0833 [ Na ] 0.1239 [ Mg ] 0.1771 [ Al ] 0.2455 [ Si ] 0.3302 + [ P ] 0.4335 [ S ] 0.5567 [ Cl ] 0.7018 [ Ar ] 0.8717 [ K ] 1.0657 + [ Ca ] 1.2855 [ Sc ] 1.5331 [ Ti ] 1.8069 [ V ] 2.1097 [ Cr ] 2.4439 + [ Mn ] 2.8052 [ Fe ] 3.1974 [ Co ] 3.6143 [ Ni ] 0.5091 [ Cu ] 0.5888 + [ Zn ] 0.6778 [ Ga ] 0.7763 [ Ge ] 0.8855 [ As ] 1.0051 [ Se ] 1.1372 + [ Br ] 1.2805 [ Kr ] 1.4385 [ Rb ] 1.6079 [ Sr ] 1.8200 [ Y ] 2.0244 + [ Zr ] 2.2449 [ Nb ] 2.4826 [ Mo ] 2.7339 [ Tc ] 3.0049 [ Ru ] 3.2960 + [ Rh ] 3.6045 [ Pd ] 3.9337 [ Ag ] 4.2820 [ Cd ] 4.6533 [ In ] 5.0449 + [ Sn ] 5.4591 [ Sb ] 5.8946 [ Te ] 6.3531 [ I ] 6.8362 [ Xe ] 7.3500 + [ Cs ] 7.9052 [ Ba ] 8.4617 [ La ] 9.0376 [ Ce ] 9.6596 [ Pr ] 10.2820 + [ Nd ] 10.9079 [ Pm ] 11.5523 [ Sm ] 12.2178 [ Eu ] 11.1857 [ Gd ] 11.9157 + [ Tb ] 9.1891 [ Dy ] 9.8477 [ Ho ] 3.7046 [ Er ] 3.9380 [ Tm ] 4.1821 + [ Yb ] 4.4329 [ Lu ] 4.6937 [ Hf ] 4.9776 [ Ta ] 5.2718 [ W ] 5.5774 + [ Re ] 5.8923 [ Os ] 6.2216 [ Ir ] 6.5667 [ Pt ] 6.9264 [ Au ] 7.2980 + [ Hg ] 7.6849 [ Tl ] 8.0900 [ Pb ] 8.5060 [ Bi ] 8.9310 [ Po ] 9.3834 + [ At ] 9.8433 [ Rn ] 10.3181 [ Fr ] 10.8038 [ Ra ] 11.2969 [ Ac ] 11.7994 + [ Th ] 12.3296 [ Pa ] 12.8681 [ U ] 13.4090 [ Np ] 13.9666 [ Pu ] 14.3729 + [ Am ] 15.0877 [ Cm ] 15.6355 [ Bk ] 16.3190 [ Cf ] 16.7428 save_ From 81250ab790b6033003b00cebc3503d9b060c03eb Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 15:24:33 +0800 Subject: [PATCH 3/7] update _dispersion_real_mo --- templ_enum.cif | 42 +++++++++++++++++++++--------------------- 1 file changed, 21 insertions(+), 21 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index da653e6..bf6e77c 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1257,7 +1257,7 @@ save_dispersion_imag_cu [ Hg ] 7.6849 [ Tl ] 8.0900 [ Pb ] 8.5060 [ Bi ] 8.9310 [ Po ] 9.3834 [ At ] 9.8433 [ Rn ] 10.3181 [ Fr ] 10.8038 [ Ra ] 11.2969 [ Ac ] 11.7994 [ Th ] 12.3296 [ Pa ] 12.8681 [ U ] 13.4090 [ Np ] 13.9666 [ Pu ] 14.3729 - [ Am ] 15.0877 [ Cm ] 15.6355 [ Bk ] 16.3190 [ Cf ] 16.7428 + [ Am ] 15.0877 [ Cm ] 15.6355 [ Bk ] 16.3190 [ Cf ] 16.7428 save_ @@ -1268,26 +1268,26 @@ save_dispersion_real_mo loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0 [ D ] 0.0 [ He ] 0.0 [ Li ] 0.0 [ Be ] 0.0 - [ B ] 0.0 [ C ] 0.002 [ N ] 0.004 [ O ] 0.008 [ F ] 0.014 - [ Ne ] 0.021 [ Na ] 0.03 [ Mg ] 0.042 [ Al ] 0.056 [ Si ] 0.072 - [ P ] 0.09 [ S ] 0.11 [ Cl ] 0.132 [ Ar ] 0.155 [ K ] 0.179 - [ Ca ] 0.203 [ Sc ] 0.226 [ Ti ] 0.248 [ V ] 0.267 [ Cr ] 0.284 - [ Mn ] 0.295 [ Fe ] 0.301 [ Co ] 0.299 [ Ni ] 0.285 [ Cu ] 0.263 - [ Zn ] 0.222 [ Ga ] 0.163 [ Ge ] 0.081 [ As ] -0.03 [ Se ] -0.178 - [ Br ] -0.374 [ Kr ] -0.652 [ Rb ] -1.044 [ Sr ] -1.657 [ Y ] -2.951 - [ Zr ] -2.965 [ Nb ] -2.197 [ Mo ] -1.825 [ Tc ] -1.59 [ Ru ] -1.42 - [ Rh ] -1.287 [ Pd ] -1.177 [ Ag ] -1.085 [ Cd ] -1.005 [ In ] -0.936 - [ Sn ] -0.873 [ Sb ] -0.816 [ Te ] -0.772 [ I ] -0.726 [ Xe ] -0.684 - [ Cs ] -0.644 [ Ba ] -0.613 [ La ] -0.588 [ Ce ] -0.564 [ Pr ] -0.53 - [ Nd ] -0.535 [ Pm ] -0.53 [ Sm ] -0.533 [ Eu ] -0.542 [ Gd ] -0.564 - [ Tb ] -0.591 [ Dy ] -0.619 [ Ho ] -0.666 [ Er ] -0.723 [ Tm ] -0.795 - [ Yb ] -0.884 [ Lu ] -0.988 [ Hf ] -1.118 [ Ta ] -1.258 [ W ] -1.421 - [ Re ] -1.598 [ Os ] -1.816 [ Ir ] -2.066 [ Pt ] -2.352 [ Au ] -2.688 - [ Hg ] -3.084 [ Tl ] -3.556 [ Pb ] -4.133 [ Bi ] -4.861 [ Po ] -5.924 - [ At ] -7.444 [ Rn ] -8.862 [ Fr ] -7.912 [ Ra ] -7.62 [ Ac ] -7.725 - [ Th ] -8.127 [ Pa ] -8.96 [ U ] -10.673 [ Np ] -11.158 [ Pu ] -9.725 - [ Am ] -8.926 [ Cm ] -8.416 [ Bk ] -7.99 [ Cf ] -7.683 + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0003 [ Be ] 0.0005 + [ B ] 0.0013 [ C ] 0.0033 [ N ] 0.0061 [ O ] 0.0106 [ F ] 0.0171 + [ Ne ] 0.0259 [ Na ] 0.0362 [ Mg ] 0.0486 [ Al ] 0.0645 [ Si ] 0.0817 + [ P ] 0.1023 [ S ] 0.1246 [ Cl ] 0.1484 [ Ar ] 0.1743 [ K ] 0.2009 + [ Ca ] 0.2262 [ Sc ] 0.2519 [ Ti ] 0.2776 [ V ] 0.3005 [ Cr ] 0.3209 + [ Mn ] 0.3368 [ Fe ] 0.3463 [ Co ] 0.3494 [ Ni ] 0.3393 [ Cu ] 0.3201 + [ Zn ] 0.2839 [ Ga ] 0.2307 [ Ge ] 0.1547 [ As ] 0.0499 [ Se ] -0.0929 + [ Br ] -0.2901 [ Kr ] -0.5574 [ Rb ] -0.9393 [ Sr ] -1.5307 [ Y ] -2.7962 + [ Zr ] -2.9673 [ Nb ] -2.0727 [ Mo ] -1.6832 [ Tc ] -1.4390 [ Ru ] -1.2594 + [ Rh ] -1.1178 [ Pd ] -0.9988 [ Ag ] -0.8971 [ Cd ] -0.8075 [ In ] -0.7276 + [ Sn ] -0.6537 [ Sb ] -0.5866 [ Te ] -0.5308 [ I ] -0.4742 [ Xe ] -0.4205 + [ Cs ] -0.3680 [ Ba ] -0.3244 [ La ] -0.2871 [ Ce ] -0.2486 [ Pr ] -0.2180 + [ Nd ] -0.1943 [ Pm ] -0.1753 [ Sm ] -0.1638 [ Eu ] -0.1578 [ Gd ] -0.1653 + [ Tb ] -0.1723 [ Dy ] -0.1892 [ Ho ] -0.2175 [ Er ] -0.2586 [ Tm ] -0.3139 + [ Yb ] -0.3850 [ Lu ] -0.4720 [ Hf ] -0.5830 [ Ta ] -0.7052 [ W ] -0.8490 + [ Re ] -1.0185 [ Os ] -1.2165 [ Ir ] -1.4442 [ Pt ] -1.7033 [ Au ] -2.0133 + [ Hg ] -2.3894 [ Tl ] -2.8358 [ Pb ] -3.3944 [ Bi ] -4.1077 [ Po ] -5.1210 + [ At ] -7.9122 [ Rn ] -8.0659 [ Fr ] -7.2224 [ Ra ] -6.7704 [ Ac ] -6.8494 + [ Th ] -7.2400 [ Pa ] -8.0334 [ U ] -9.6767 [ Np ] 11.4937 [ Pu ] -9.4100 + [ Am ] -7.8986 [ Cm ] -7.3248 [ Bk ] -6.8498 [ Cf ] -6.6561 save_ From 7e7411696b9a64af1f2909d259e385ff7b887afb Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 15:25:15 +0800 Subject: [PATCH 4/7] update _dispersion_imag_mo --- templ_enum.cif | 40 ++++++++++++++++++++-------------------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index bf6e77c..b9d3481 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1298,26 +1298,26 @@ save_dispersion_imag_mo loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0 [ D ] 0.0 [ He ] 0.0 [ Li ] 0.0 [ Be ] 0.0 - [ B ] 0.001 [ C ] 0.002 [ N ] 0.003 [ O ] 0.006 [ F ] 0.01 - [ Ne ] 0.016 [ Na ] 0.025 [ Mg ] 0.036 [ Al ] 0.052 [ Si ] 0.071 - [ P ] 0.095 [ S ] 0.124 [ Cl ] 0.159 [ Ar ] 0.201 [ K ] 0.25 - [ Ca ] 0.306 [ Sc ] 0.372 [ Ti ] 0.446 [ V ] 0.53 [ Cr ] 0.624 - [ Mn ] 0.729 [ Fe ] 0.845 [ Co ] 0.973 [ Ni ] 1.113 [ Cu ] 1.266 - [ Zn ] 1.431 [ Ga ] 1.609 [ Ge ] 1.801 [ As ] 2.007 [ Se ] 2.223 - [ Br ] 2.456 [ Kr ] 2.713 [ Rb ] 2.973 [ Sr ] 3.264 [ Y ] 3.542 - [ Zr ] 0.56 [ Nb ] 0.621 [ Mo ] 0.688 [ Tc ] 0.759 [ Ru ] 0.836 - [ Rh ] 0.919 [ Pd ] 1.007 [ Ag ] 1.101 [ Cd ] 1.202 [ In ] 1.31 - [ Sn ] 1.424 [ Sb ] 1.546 [ Te ] 1.675 [ I ] 1.812 [ Xe ] 1.958 - [ Cs ] 2.119 [ Ba ] 2.282 [ La ] 2.452 [ Ce ] 2.632 [ Pr ] 2.845 - [ Nd ] 3.018 [ Pm ] 3.225 [ Sm ] 3.442 [ Eu ] 3.669 [ Gd ] 3.904 - [ Tb ] 4.151 [ Dy ] 4.41 [ Ho ] 4.678 [ Er ] 4.958 [ Tm ] 5.248 - [ Yb ] 5.548 [ Lu ] 5.858 [ Hf ] 6.185 [ Ta ] 6.523 [ W ] 6.872 - [ Re ] 7.232 [ Os ] 7.605 [ Ir ] 7.99 [ Pt ] 8.388 [ Au ] 8.798 - [ Hg ] 9.223 [ Tl ] 9.659 [ Pb ] 10.102 [ Bi ] 10.559 [ Po ] 11.042 - [ At ] 9.961 [ Rn ] 10.403 [ Fr ] 7.754 [ Ra ] 8.105 [ Ac ] 8.472 - [ Th ] 8.87 [ Pa ] 9.284 [ U ] 9.654 [ Np ] 4.148 [ Pu ] 4.33 - [ Am ] 4.511 [ Cm ] 4.697 [ Bk ] 4.908 [ Cf ] 5.107 + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0001 [ Be ] 0.0002 + [ B ] 0.0007 [ C ] 0.0016 [ N ] 0.0033 [ O ] 0.0060 [ F ] 0.0103 + [ Ne ] 0.0164 [ Na ] 0.0249 [ Mg ] 0.0363 [ Al ] 0.0514 [ Si ] 0.0704 + [ P ] 0.0942 [ S ] 0.1234 [ Cl ] 0.1585 [ Ar ] 0.2003 [ K ] 0.2494 + [ Ca ] 0.3064 [ Sc ] 0.3716 [ Ti ] 0.4457 [ V ] 0.5294 [ Cr ] 0.6236 + [ Mn ] 0.7283 [ Fe ] 0.8444 [ Co ] 0.9721 [ Ni ] 1.1124 [ Cu ] 1.2651 + [ Zn ] 1.4301 [ Ga ] 1.6083 [ Ge ] 1.8001 [ As ] 2.0058 [ Se ] 2.2259 + [ Br ] 2.4595 [ Kr ] 2.7079 [ Rb ] 2.9676 [ Sr ] 3.2498 [ Y ] 3.5667 + [ Zr ] 0.5597 [ Nb ] 0.6215 [ Mo ] 0.6857 [ Tc ] 0.7593 [ Ru ] 0.8363 + [ Rh ] 0.9187 [ Pd ] 1.0072 [ Ag ] 1.1015 [ Cd ] 1.2024 [ In ] 1.3100 + [ Sn ] 1.4246 [ Sb ] 1.5461 [ Te ] 1.6751 [ I ] 1.8119 [ Xe ] 1.9578 + [ Cs ] 2.1192 [ Ba ] 2.2819 [ La ] 2.4523 [ Ce ] 2.6331 [ Pr ] 2.8214 + [ Nd ] 3.0179 [ Pm ] 3.2249 [ Sm ] 3.4418 [ Eu ] 3.6682 [ Gd ] 3.9035 + [ Tb ] 4.1537 [ Dy ] 4.4098 [ Ho ] 4.6783 [ Er ] 4.9576 [ Tm ] 5.2483 + [ Yb ] 5.5486 [ Lu ] 5.8584 [ Hf ] 6.1852 [ Ta ] 6.5227 [ W ] 6.8722 + [ Re ] 7.2310 [ Os ] 7.6030 [ Ir ] 7.9887 [ Pt ] 8.3905 [ Au ] 8.8022 + [ Hg ] 9.2266 [ Tl ] 9.6688 [ Pb ] 10.1111 [ Bi ] 10.2566 [ Po ] 11.0496 + [ At ] 9.9777 [ Rn ] 10.4580 [ Fr ] 7.7847 [ Ra ] 8.1435 [ Ac ] 8.5178 + [ Th ] 8.8979 [ Pa ] 9.2807 [ U ] 9.6646 [ Np ] 4.1493 [ Pu ] 4.3056 + [ Am ] 4.5125 [ Cm ] 4.6980 [ Bk ] 4.9086 [ Cf ] 5.0785 save_ From 71bd862278d02b6e6f699284cce3e822dd718588 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sat, 18 Jul 2026 15:30:14 +0800 Subject: [PATCH 5/7] add all the tabulated dispersion corrections from ITC --- templ_enum.cif | 558 +++++++++++++++++++++++++++++++++++++++++++++---- 1 file changed, 518 insertions(+), 40 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index b9d3481..4e1dcad 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1200,6 +1200,245 @@ save_length_neutron [ Am ] 8.3 [ Cm ] 9.5 [ Bk ] 9.5 [ Cf ] 0. save_ +save_dispersion_real_ti + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0035 [ Be ] 0.0117 + [ B ] 0.0263 [ C ] 0.0490 [ N ] 0.0807 [ O ] 0.1213 [ F ] 0.1700 + [ Ne ] 0.2257 [ Na ] 0.2801 [ Mg ] 0.3299 [ Al ] 0.3760 [ Si ] 0.3921 + [ P ] 0.3821 [ S ] 0.3167 [ Cl ] 0.1832 [ Ar ] -0.0656 [ K ] -0.5083 + [ Ca ] -1.3666 [ Sc ] -5.4265 [ Ti ] -2.2250 [ V ] -1.6269 [ Cr ] -1.2999 + [ Mn ] -1.0732 [ Fe ] -0.8901 [ Co ] -0.7307 [ Ni ] -0.5921 [ Cu ] -0.4430 + [ Zn ] -0.3524 [ Ga ] -0.2524 [ Ge ] -0.1549 [ As ] -0.0687 [ Se ] 0.0052 + [ Br ] 0.0592 [ Kr ] 0.1009 [ Rb ] 0.1056 [ Sr ] 0.1220 [ Y ] 0.0654 + [ Zr ] -0.0304 [ Nb ] -0.1659 [ Mo ] -0.3487 [ Tc ] -0.6073 [ Ru ] -0.9294 + [ Rh ] -1.3551 [ Pd ] -1.9086 [ Ag ] -2.5003 [ Cd ] -3.5070 [ In ] -5.1325 + [ Sn ] -7.5862 [ Sb ] -9.2145 [ Te ] -11.6068 [ I ] -13.9940 [ Xe ] -9.6593 + [ Cs ] -8.1342 [ Ba ] -7.2079 [ La ] -6.5722 [ Ce ] -6.0641 [ Pr ] -5.6727 + [ Nd ] -5.3510 [ Pm ] -5.0783 [ Sm ] -4.8443 [ Eu ] -4.6288 [ Gd ] -4.5094 + [ Tb ] -4.3489 [ Dy ] -4.1616 [ Ho ] -4.0280 [ Er ] -3.9471 [ Tm ] -3.9079 + [ Yb ] -3.8890 [ Lu ] -3.9056 [ Hf ] -4.0452 [ Ta ] -4.0905 [ W ] -4.1530 + [ Re ] -4.2681 [ Os ] -4.4183 [ Ir ] -4.5860 [ Pt ] -4.8057 [ Au ] -5.0625 + [ Hg ] -5.4327 [ Tl ] -5.8163 [ Pb ] -6.4779 [ Bi ] -7.0419 [ Po ] -7.7195 + [ At ] -8.5994 [ Rn ] -10.2749 [ Fr ] -10.8938 [ Ra ] -12.3462 [ Ac ] -12.3496 + [ Th ] -13.6049 [ Pa ] -14.4639 [ U ] -12.3528 [ Np ] -17.4143 [ Pu ] -18.0862 + [ Am ] -19.7042 [ Cm ] -24.9307 [ Bk ] -32.8492 [ Cf ] -23.6520 + +save_ + +save_dispersion_imag_ti + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0013 [ Be ] 0.0050 + [ B ] 0.0139 [ C ] 0.0313 [ N ] 0.0606 [ O ] 0.1057 [ F ] 0.1710 + [ Ne ] 0.2621 [ Na ] 0.3829 [ Mg ] 0.5365 [ Al ] 0.7287 [ Si ] 0.9619 + [ P ] 1.2423 [ S ] 1.5665 [ Cl ] 1.9384 [ Ar ] 2.3670 [ K ] 2.8437 + [ Ca ] 3.3694 [ Sc ] 4.0017 [ Ti ] 0.5264 [ V ] 0.6340 [ Cr ] 0.7569 + [ Mn ] 0.8956 [ Fe ] 1.0521 [ Co ] 1.2272 [ Ni ] 1.4240 [ Cu ] 1.6427 + [ Zn ] 1.8861 [ Ga ] 2.1518 [ Ge ] 2.4445 [ As ] 2.7627 [ Se ] 3.1131 + [ Br ] 3.4901 [ Kr ] 3.9083 [ Rb ] 4.3505 [ Sr ] 4.8946 [ Y ] 5.4198 + [ Zr ] 5.9818 [ Nb ] 6.5803 [ Mo ] 7.2047 [ Tc ] 7.8739 [ Ru ] 8.5988 + [ Rh ] 9.3504 [ Pd ] 10.1441 [ Ag ] 10.9916 [ Cd ] 11.9019 [ In ] 12.6310 + [ Sn ] 13.5168 [ Sb ] 12.7661 [ Te ] 10.1013 [ I ] 3.4071 [ Xe ] 3.7063 + [ Cs ] 4.0732 [ Ba ] 4.4110 [ La ] 4.7587 [ Ce ] 5.1301 [ Pr ] 5.5091 + [ Nd ] 5.9005 [ Pm ] 6.3144 [ Sm ] 6.7524 [ Eu ] 7.2035 [ Gd ] 7.6708 + [ Tb ] 8.1882 [ Dy ] 8.6945 [ Ho ] 9.2302 [ Er ] 9.7921 [ Tm ] 10.3763 + [ Yb ] 10.9742 [ Lu ] 11.5787 [ Hf ] 12.2546 [ Ta ] 12.9479 [ W ] 13.6643 + [ Re ] 14.3931 [ Os ] 15.1553 [ Ir ] 15.9558 [ Pt ] 16.7870 [ Au ] 17.6400 + [ Hg ] 18.5241 [ Tl ] 19.4378 [ Pb ] 20.3336 [ Bi ] 21.2196 [ Po ] 22.1974 + [ At ] 23.2213 [ Rn ] 24.2613 [ Fr ] 24.3041 [ Ra ] 25.5374 [ Ac ] 25.1363 + [ Th ] 26.2511 [ Pa ] 27.4475 [ U ] 30.1725 [ Np ] 31.7405 [ Pu ] 33.8963 + [ Am ] 37.3716 [ Cm ] 41.4852 [ Bk ] 32.5421 [ Cf ] 21.9334 + +save_ + +save_dispersion_real_cr + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0023 [ Be ] 0.0083 + [ B ] 0.0190 [ C ] 0.0364 [ N ] 0.0606 [ O ] 0.0928 [ F ] 0.1324 + [ Ne ] 0.1793 [ Na ] 0.2295 [ Mg ] 0.2778 [ Al ] 0.3260 [ Si ] 0.3647 + [ P ] 0.3898 [ S ] 0.3899 [ Cl ] 0.3508 [ Ar ] 0.2609 [ K ] 0.0914 + [ Ca ] -0.1987 [ Sc ] -0.6935 [ Ti ] -1.6394 [ V ] -4.4818 [ Cr ] -2.1308 + [ Mn ] -1.5980 [ Fe ] -1.2935 [ Co ] -1.0738 [ Ni ] -0.9005 [ Cu ] -0.7338 + [ Zn ] -0.6166 [ Ga ] -0.4989 [ Ge ] -0.3858 [ As ] -0.2871 [ Se ] -0.1919 + [ Br ] -0.1095 [ Kr ] -0.0316 [ Rb ] 0.0247 [ Sr ] 0.1037 [ Y ] 0.1263 + [ Zr ] 0.1338 [ Nb ] 0.1211 [ Mo ] 0.0801 [ Tc ] -0.0025 [ Ru ] -0.1091 + [ Rh ] -0.2630 [ Pd ] -0.4640 [ Ag ] -0.7387 [ Cd ] -1.1086 [ In ] -1.5975 + [ Sn ] -2.2019 [ Sb ] -3.0637 [ Te ] -4.2407 [ I ] -5.6353 [ Xe ] -8.1899 + [ Cs ] -10.3310 [ Ba ] -11.0454 [ La ] -12.8190 [ Ce ] -9.3304 [ Pr ] -7.9841 + [ Nd ] -7.1451 [ Pm ] -6.5334 [ Sm ] -6.0570 [ Eu ] -5.6630 [ Gd ] -5.3778 + [ Tb ] -5.0951 [ Dy ] -4.8149 [ Ho ] -4.5887 [ Er ] -4.4106 [ Tm ] -4.2698 + [ Yb ] -4.1523 [ Lu ] -4.0630 [ Hf ] -4.0564 [ Ta ] -3.9860 [ W ] -3.9270 + [ Re ] -3.9052 [ Os ] -3.9016 [ Ir ] -3.9049 [ Pt ] -3.9435 [ Au ] -3.9908 + [ Hg ] -4.1029 [ Tl ] -4.2233 [ Pb ] -4.4167 [ Bi ] -4.6533 [ Po ] -4.9604 + [ At ] -5.3399 [ Rn ] -5.7275 [ Fr ] -6.2180 [ Ra ] -6.7502 [ Ac ] -7.4161 + [ Th ] -8.2118 [ Pa ] -9.4459 [ U ] -9.9362 [ Np ] -11.1080 [ Pu ] -11.4073 + [ Am ] -11.7097 [ Cm ] -10.4100 [ Bk ] -9.2185 [ Cf ] -23.5202 + +save_ + +save_dispersion_imag_cr + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0008 [ Be ] 0.0033 + [ B ] 0.0094 [ C ] 0.0213 [ N ] 0.0416 [ O ] 0.0731 [ F ] 0.1192 + [ Ne ] 0.1837 [ Na ] 0.2699 [ Mg ] 0.3812 [ Al ] 0.5212 [ Si ] 0.6921 + [ P ] 0.8984 [ S ] 1.1410 [ Cl ] 1.4222 [ Ar ] 1.7458 [ K ] 2.1089 + [ Ca ] 2.5138 [ Sc ] 2.9646 [ Ti ] 3.4538 [ V ] 0.4575 [ Cr ] 0.5468 + [ Mn ] 0.6479 [ Fe ] 0.7620 [ Co ] 0.8897 [ Ni ] 1.0331 [ Cu ] 1.1930 + [ Zn ] 1.3712 [ Ga ] 1.5674 [ Ge ] 1.7841 [ As ] 2.0194 [ Se ] 2.2784 + [ Br ] 2.5578 [ Kr ] 2.8669 [ Rb ] 3.1954 [ Sr ] 3.6029 [ Y ] 3.9964 + [ Zr ] 4.4226 [ Nb ] 4.8761 [ Mo ] 5.3484 [ Tc ] 5.8597 [ Ru ] 6.4069 + [ Rh ] 6.9820 [ Pd ] 7.5938 [ Ag ] 8.2358 [ Cd ] 8.9174 [ In ] 9.6290 + [ Sn ] 10.3742 [ Sb ] 11.1026 [ Te ] 11.8079 [ I ] 12.6156 [ Xe ] 11.7407 + [ Cs ] 12.8551 [ Ba ] 10.0919 [ La ] 3.5648 [ Ce ] 3.8433 [ Pr ] 4.1304 + [ Nd ] 4.4278 [ Pm ] 4.7422 [ Sm ] 5.0744 [ Eu ] 5.4178 [ Gd ] 5.7756 + [ Tb ] 6.1667 [ Dy ] 6.5527 [ Ho ] 6.9619 [ Er ] 7.3910 [ Tm ] 7.8385 + [ Yb ] 8.2969 [ Lu ] 8.7649 [ Hf ] 9.2832 [ Ta ] 9.8171 [ W ] 10.3696 + [ Re ] 10.9346 [ Os ] 11.5251 [ Ir ] 12.1453 [ Pt ] 12.7910 [ Au ] 13.4551 + [ Hg ] 14.1473 [ Tl ] 14.8643 [ Pb ] 15.5987 [ Bi ] 16.3448 [ Po ] 17.1410 + [ At ] 17.9390 [ Rn ] 18.7720 [ Fr ] 19.6009 [ Ra ] 20.4389 [ Ac ] 21.3053 + [ Th ] 22.2248 [ Pa ] 23.1548 [ U ] 23.1239 [ Np ] 24.1168 [ Pu ] 23.2960 + [ Am ] 24.5715 [ Cm ] 25.8115 [ Bk ] 29.3028 [ Cf ] 31.2999 + +save_ + +save_dispersion_real_fe + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0015 [ Be ] 0.0060 + [ B ] 0.0140 [ C ] 0.0273 [ N ] 0.0461 [ O ] 0.0716 [ F ] 0.1037 + [ Ne ] 0.1426 [ Na ] 0.1857 [ Mg ] 0.2309 [ Al ] 0.2774 [ Si ] 0.3209 + [ P ] 0.3592 [ S ] 0.3848 [ Cl ] 0.3920 [ Ar ] 0.3696 [ K ] 0.3068 + [ Ca ] 0.1867 [ Sc ] -0.0120 [ Ti ] -0.3318 [ V ] -0.8645 [ Cr ] -1.9210 + [ Mn ] -3.5716 [ Fe ] -2.0554 [ Co ] -1.5743 [ Ni ] -1.2894 [ Cu ] -1.0699 + [ Zn ] -0.9134 [ Ga ] -0.7701 [ Ge ] -0.6412 [ As ] -0.5260 [ Se ] -0.4179 + [ Br ] -0.3244 [ Kr ] -0.2303 [ Rb ] -0.1516 [ Sr ] -0.0489 [ Y ] 0.0138 + [ Zr ] 0.0659 [ Nb ] 0.1072 [ Mo ] 0.1301 [ Tc ] 0.1314 [ Ru ] 0.1220 + [ Rh ] 0.0861 [ Pd ] 0.0279 [ Ag ] -0.0700 [ Cd ] -0.2163 [ In ] -0.4165 + [ Sn ] -0.6686 [ Sb ] -0.9868 [ Te ] -1.4022 [ I ] -1.9032 [ Xe ] -2.6313 + [ Cs ] -3.5831 [ Ba ] -4.6472 [ La ] -6.3557 [ Ce ] -8.0962 [ Pr ] -10.9279 + [ Nd ] -10.5249 [ Pm ] -13.2062 [ Sm ] -9.3497 [ Eu ] -7.9854 [ Gd ] -7.1681 + [ Tb ] -6.5583 [ Dy ] -6.0597 [ Ho ] -5.6628 [ Er ] -5.3448 [ Tm ] -5.0823 + [ Yb ] -4.8591 [ Lu ] -4.6707 [ Hf ] -4.4593 [ Ta ] -4.3912 [ W ] -4.2486 + [ Re ] -4.1390 [ Os ] -4.0478 [ Ir ] -3.9606 [ Pt ] -3.8977 [ Au ] -3.8356 + [ Hg ] -3.8228 [ Tl ] -3.8103 [ Pb ] -3.8519 [ Bi ] -3.9228 [ Po ] -4.0267 + [ At ] -4.1781 [ Rn ] -4.3331 [ Fr ] -4.5387 [ Ra ] -4.7764 [ Ac ] -5.0617 + [ Th ] -5.3692 [ Pa ] -5.7337 [ U ] -6.1485 [ Np ] -6.6136 [ Pu ] -6.9721 + [ Am ] -7.7881 [ Cm ] -8.6102 [ Bk ] -9.3381 [ Cf ] -9.7799 + +save_ + +save_dispersion_imag_fe + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0006 [ Be ] 0.0023 + [ B ] 0.0065 [ C ] 0.0148 [ N ] 0.0293 [ O ] 0.0518 [ F ] 0.0851 + [ Ne ] 0.1318 [ Na ] 0.1957 [ Mg ] 0.2765 [ Al ] 0.3807 [ Si ] 0.5081 + [ P ] 0.6628 [ S ] 0.8457 [ Cl ] 1.0596 [ Ar ] 1.3087 [ K ] 1.5888 + [ Ca ] 1.9032 [ Sc ] 2.2557 [ Ti ] 2.6425 [ V ] 3.0644 [ Cr ] 3.5251 + [ Mn ] 0.4798 [ Fe ] 0.5649 [ Co ] 0.6602 [ Ni ] 0.7671 [ Cu ] 0.8864 + [ Zn ] 1.0193 [ Ga ] 1.1663 [ Ge ] 1.3291 [ As ] 1.5069 [ Se ] 1.7027 + [ Br ] 1.9140 [ Kr ] 2.1472 [ Rb ] 2.3960 [ Sr ] 2.7060 [ Y ] 3.0054 + [ Zr ] 3.3301 [ Nb ] 3.6768 [ Mo ] 4.0388 [ Tc ] 4.4331 [ Ru ] 4.8540 + [ Rh ] 5.2985 [ Pd ] 5.7719 [ Ag ] 6.2709 [ Cd ] 6.8017 [ In ] 7.3594 + [ Sn ] 7.9473 [ Sb ] 8.5620 [ Te ] 9.2067 [ I ] 9.8852 [ Xe ] 10.5776 + [ Cs ] 11.2902 [ Ba ] 12.0003 [ La ] 12.8927 [ Ce ] 11.8734 [ Pr ] 9.2394 + [ Nd ] 9.9814 [ Pm ] 3.6278 [ Sm ] 3.8839 [ Eu ] 4.1498 [ Gd ] 4.4280 + [ Tb ] 4.7292 [ Dy ] 5.0280 [ Ho ] 5.3451 [ Er ] 5.6776 [ Tm ] 6.0249 + [ Yb ] 6.3813 [ Lu ] 6.7484 [ Hf ] 7.1518 [ Ta ] 7.5686 [ W ] 8.0005 + [ Re ] 8.4435 [ Os ] 8.9067 [ Ir ] 9.3923 [ Pt ] 9.8985 [ Au ] 10.4202 + [ Hg ] 10.9650 [ Tl ] 11.5300 [ Pb ] 12.1106 [ Bi ] 12.7017 [ Po ] 13.3329 + [ At ] 13.9709 [ Rn ] 14.6313 [ Fr ] 15.3016 [ Ra ] 15.9778 [ Ac ] 16.6687 + [ Th ] 17.4018 [ Pa ] 18.1406 [ U ] 18.8728 [ Np ] 19.6379 [ Pu ] 20.1548 + [ Am ] 21.1738 [ Cm ] 21.8880 [ Bk ] 21.9514 [ Cf ] 22.4858 + +save_ + +save_dispersion_real_co + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0013 [ Be ] 0.0052 + [ B ] 0.0121 [ C ] 0.0237 [ N ] 0.0403 [ O ] 0.0630 [ F ] 0.0920 + [ Ne ] 0.1273 [ Na ] 0.1670 [ Mg ] 0.2094 [ Al ] 0.2551 [ Si ] 0.2979 + [ P ] 0.3388 [ S ] 0.3706 [ Cl ] 0.3892 [ Ar ] 0.3880 [ K ] 0.3532 + [ Ca ] 0.2782 [ Sc ] 0.1474 [ Ti ] -0.0617 [ V ] -0.3871 [ Cr ] -0.9524 + [ Mn ] -2.0793 [ Fe ] -3.3307 [ Co ] -2.0230 [ Ni ] -1.5664 [ Cu ] -1.2789 + [ Zn ] -1.0843 [ Ga ] -0.9200 [ Ge ] -0.7781 [ As ] -0.6523 [ Se ] -0.5390 + [ Br ] -0.4363 [ Kr ] -0.3390 [ Rb ] -0.2535 [ Sr ] -0.1448 [ Y ] -0.0720 + [ Zr ] -0.0066 [ Nb ] 0.0496 [ Mo ] 0.0904 [ Tc ] 0.1164 [ Ru ] 0.1331 + [ Rh ] 0.1305 [ Pd ] 0.1128 [ Ag ] 0.0634 [ Cd ] -0.0214 [ In ] -0.1473 + [ Sn ] -0.3097 [ Sb ] -0.5189 [ Te ] -0.7914 [ I ] -1.1275 [ Xe ] -1.5532 + [ Cs ] -2.1433 [ Ba ] -2.7946 [ La ] -3.6566 [ Ce ] -4.8792 [ Pr ] -6.7923 + [ Nd ] -8.1618 [ Pm ] -10.0720 [ Sm ] -10.2609 [ Eu ] -13.5405 [ Gd ] -9.3863 + [ Tb ] -8.0413 [ Dy ] -7.1503 [ Ho ] -6.5338 [ Er ] -6.0673 [ Tm ] -5.6969 + [ Yb ] -5.3940 [ Lu ] -5.1360 [ Hf ] -4.9466 [ Ta ] -4.7389 [ W ] -4.5529 + [ Re ] -4.4020 [ Os ] -4.2711 [ Ir ] -4.1463 [ Pt ] -4.0461 [ Au ] -3.9461 + [ Hg ] -3.8921 [ Tl ] -3.8340 [ Pb ] -3.8236 [ Bi ] -3.8408 [ Po ] -3.8855 + [ At ] -3.9706 [ Rn ] -4.0549 [ Fr ] -4.1818 [ Ra ] -4.3309 [ Ac ] -4.5270 + [ Th ] -4.7310 [ Pa ] -4.9639 [ U ] -5.2392 [ Np ] -5.5633 [ Pu ] -5.8130 + [ Am ] -6.2920 [ Cm ] -6.7506 [ Bk ] -7.4293 [ Cf ] -7.8616 + +save_ + +save_dispersion_imag_co + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0005 [ Be ] 0.0019 + [ B ] 0.0055 [ C ] 0.0125 [ N ] 0.0248 [ O ] 0.0440 [ F ] 0.0725 + [ Ne ] 0.1126 [ Na ] 0.1667 [ Mg ] 0.2373 [ Al ] 0.3276 [ Si ] 0.4384 + [ P ] 0.5731 [ S ] 0.7329 [ Cl ] 0.9202 [ Ar ] 1.1388 [ K ] 1.3865 + [ Ca ] 0.6648 [ Sc ] 1.9774 [ Ti ] 2.3213 [ V ] 2.6994 [ Cr ] 3.1130 + [ Mn ] 3.5546 [ Fe ] 0.4901 [ Co ] 0.5731 [ Ni ] 0.6662 [ Cu ] 0.7700 + [ Zn ] 0.8857 [ Ga ] 1.0138 [ Ge ] 1.1557 [ As ] 1.3109 [ Se ] 1.4821 + [ Br ] 1.6673 [ Kr ] 1.8713 [ Rb ] 2.0893 [ Sr ] 2.3614 [ Y ] 2.6241 + [ Zr ] 2.9086 [ Nb ] 3.2133 [ Mo ] 3.5326 [ Tc ] 3.8799 [ Ru ] 4.2509 + [ Rh ] 4.6432 [ Pd ] 5.0613 [ Ag ] 5.5027 [ Cd ] 5.9728 [ In ] 6.4674 + [ Sn ] 6.9896 [ Sb ] 7.5367 [ Te ] 8.1113 [ I ] 8.7159 [ Xe ] 9.3585 + [ Cs ] 10.0454 [ Ba ] 10.7091 [ La ] 11.4336 [ Ce ] 12.1350 [ Pr ] 12.8653 + [ Nd ] 11.9121 [ Pm ] 9.2324 [ Sm ] 9.9412 [ Eu ] 3.6550 [ Gd ] 3.9016 + [ Tb ] 4.1674 [ Dy ] 4.4320 [ Ho ] 4.7129 [ Er ] 5.0074 [ Tm ] 5.3151 + [ Yb ] 5.6309 [ Lu ] 5.9574 [ Hf ] 6.3150 [ Ta ] 6.6850 [ W ] 7.0688 + [ Re ] 7.4631 [ Os ] 7.8753 [ Ir ] 8.3074 [ Pt ] 8.7578 [ Au ] 9.2222 + [ Hg ] 9.7076 [ Tl ] 10.2108 [ Pb ] 10.7292 [ Bi ] 11.2575 [ Po ] 11.8209 + [ At ] 12.3915 [ Rn ] 12.9815 [ Fr ] 13.5825 [ Ra ] 14.1902 [ Ac ] 14.8096 + [ Th ] 15.4642 [ Pa ] 16.1295 [ U ] 16.7952 [ Np ] 17.4837 [ Pu ] 17.9579 + [ Am ] 18.8618 [ Cm ] 19.5119 [ Bk ] 20.3581 [ Cf ] 20.8536 + +save_ save_dispersion_real_cu @@ -1208,26 +1447,26 @@ save_dispersion_real_cu loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0008 [ Be ] 0.0038 - [ B ] 0.0090 [ C ] 0.0181 [ N ] 0.0311 [ O ] 0.0492 [ F ] 0.0727 - [ Ne ] 0.1019 [ Na ] 0.1353 [ Mg ] 0.1719 [ Al ] 0.2130 [ Si ] 0.2541 - [ P ] 0.2955 [ S ] 0.3331 [ Cl ] 0.3639 [ Ar ] 0.3843 [ K ] 0.3868 - [ Ca ] 0.3641 [ Sc ] 0.3119 [ Ti ] 0.2191 [ V ] 0.0687 [ Cr ] -0.1635 - [ Mn ] -0.5299 [ Fe ] -1.1336 [ Co ] -2.3653 [ Ni ] -3.0029 [ Cu ] -1.9646 - [ Zn ] -1.5491 [ Ga ] -1.2846 [ Ge ] -1.0885 [ As ] -0.9300 [ Se ] -0.7943 - [ Br ] -0.6763 [ Kr ] -0.5657 [ Rb ] -0.4688 [ Sr ] -0.3528 [ Y ] -0.2670 - [ Zr ] -0.1862 [ Nb ] -0.1121 [ Mo ] -0.0483 [ Tc ] 0.0057 [ Ru ] 0.0552 - [ Rh ] 0.0927 [ Pd ] 0.1215 [ Ag ] 0.1306 [ Cd ] 0.1185 [ In ] 0.0822 - [ Sn ] 0.0259 [ Sb ] -0.0562 [ Te ] -0.1759 [ I ] -0.3257 [ Xe ] -0.5179 - [ Cs ] -0.7457 [ Ba ] -1.0456 [ La ] -1.4094 [ Ce ] -1.8482 [ Pr ] -2.4164 - [ Nd ] -3.1807 [ Pm ] -4.0598 [ Sm ] -5.3236 [ Eu ] -8.9294 [ Gd ] -8.8380 - [ Tb ] -9.1472 [ Dy ] -9.8046 [ Ho ] -14.9734 [ Er ] -9.4367 [ Tm ] -8.0393 - [ Yb ] -7.2108 [ Lu ] -6.6179 [ Hf ] -6.1794 [ Ta ] -5.7959 [ W ] -5.4734 - [ Re ] -5.2083 [ Os ] -4.9801 [ Ir ] -4.7710 [ Pt ] -4.5932 [ Au ] -4.4197 - [ Hg ] -4.2923 [ Tl ] -4.1627 [ Pb ] -4.0753 [ Bi ] -4.0111 [ Po ] -3.9670 - [ At ] -3.9588 [ Rn ] -3.9487 [ Fr ] -3.9689 [ Ra ] -4.0088 [ Ac ] -4.0794 - [ Th ] -4.1491 [ Pa ] -4.2473 [ U ] -4.3638 [ Np ] -4.5053 [ Pu ] -4.6563 - [ Am ] -4.8483 [ Cm ] -5.0611 [ Bk ] -5.3481 [ Cf ] -5.5545 + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0008 [ Be ] 0.0038 + [ B ] 0.0090 [ C ] 0.0181 [ N ] 0.0311 [ O ] 0.0492 [ F ] 0.0727 + [ Ne ] 0.1019 [ Na ] 0.1353 [ Mg ] 0.1719 [ Al ] 0.2130 [ Si ] 0.2541 + [ P ] 0.2955 [ S ] 0.3331 [ Cl ] 0.3639 [ Ar ] 0.3843 [ K ] 0.3868 + [ Ca ] 0.3641 [ Sc ] 0.3119 [ Ti ] 0.2191 [ V ] 0.0687 [ Cr ] -0.1635 + [ Mn ] -0.5299 [ Fe ] -1.1336 [ Co ] -2.3653 [ Ni ] -3.0029 [ Cu ] -1.9646 + [ Zn ] -1.5491 [ Ga ] -1.2846 [ Ge ] -1.0885 [ As ] -0.9300 [ Se ] -0.7943 + [ Br ] -0.6763 [ Kr ] -0.5657 [ Rb ] -0.4688 [ Sr ] -0.3528 [ Y ] -0.2670 + [ Zr ] -0.1862 [ Nb ] -0.1121 [ Mo ] -0.0483 [ Tc ] 0.0057 [ Ru ] 0.0552 + [ Rh ] 0.0927 [ Pd ] 0.1215 [ Ag ] 0.1306 [ Cd ] 0.1185 [ In ] 0.0822 + [ Sn ] 0.0259 [ Sb ] -0.0562 [ Te ] -0.1759 [ I ] -0.3257 [ Xe ] -0.5179 + [ Cs ] -0.7457 [ Ba ] -1.0456 [ La ] -1.4094 [ Ce ] -1.8482 [ Pr ] -2.4164 + [ Nd ] -3.1807 [ Pm ] -4.0598 [ Sm ] -5.3236 [ Eu ] -8.9294 [ Gd ] -8.8380 + [ Tb ] -9.1472 [ Dy ] -9.8046 [ Ho ] -14.9734 [ Er ] -9.4367 [ Tm ] -8.0393 + [ Yb ] -7.2108 [ Lu ] -6.6179 [ Hf ] -6.1794 [ Ta ] -5.7959 [ W ] -5.4734 + [ Re ] -5.2083 [ Os ] -4.9801 [ Ir ] -4.7710 [ Pt ] -4.5932 [ Au ] -4.4197 + [ Hg ] -4.2923 [ Tl ] -4.1627 [ Pb ] -4.0753 [ Bi ] -4.0111 [ Po ] -3.9670 + [ At ] -3.9588 [ Rn ] -3.9487 [ Fr ] -3.9689 [ Ra ] -4.0088 [ Ac ] -4.0794 + [ Th ] -4.1491 [ Pa ] -4.2473 [ U ] -4.3638 [ Np ] -4.5053 [ Pu ] -4.6563 + [ Am ] -4.8483 [ Cm ] -5.0611 [ Bk ] -5.3481 [ Cf ] -5.5545 save_ @@ -1238,26 +1477,26 @@ save_dispersion_imag_cu loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0003 [ Be ] 0.0014 - [ B ] 0.0039 [ C ] 0.0091 [ N ] 0.0180 [ O ] 0.0322 [ F ] 0.0534 - [ Ne ] 0.0833 [ Na ] 0.1239 [ Mg ] 0.1771 [ Al ] 0.2455 [ Si ] 0.3302 - [ P ] 0.4335 [ S ] 0.5567 [ Cl ] 0.7018 [ Ar ] 0.8717 [ K ] 1.0657 - [ Ca ] 1.2855 [ Sc ] 1.5331 [ Ti ] 1.8069 [ V ] 2.1097 [ Cr ] 2.4439 - [ Mn ] 2.8052 [ Fe ] 3.1974 [ Co ] 3.6143 [ Ni ] 0.5091 [ Cu ] 0.5888 - [ Zn ] 0.6778 [ Ga ] 0.7763 [ Ge ] 0.8855 [ As ] 1.0051 [ Se ] 1.1372 - [ Br ] 1.2805 [ Kr ] 1.4385 [ Rb ] 1.6079 [ Sr ] 1.8200 [ Y ] 2.0244 - [ Zr ] 2.2449 [ Nb ] 2.4826 [ Mo ] 2.7339 [ Tc ] 3.0049 [ Ru ] 3.2960 - [ Rh ] 3.6045 [ Pd ] 3.9337 [ Ag ] 4.2820 [ Cd ] 4.6533 [ In ] 5.0449 - [ Sn ] 5.4591 [ Sb ] 5.8946 [ Te ] 6.3531 [ I ] 6.8362 [ Xe ] 7.3500 - [ Cs ] 7.9052 [ Ba ] 8.4617 [ La ] 9.0376 [ Ce ] 9.6596 [ Pr ] 10.2820 - [ Nd ] 10.9079 [ Pm ] 11.5523 [ Sm ] 12.2178 [ Eu ] 11.1857 [ Gd ] 11.9157 - [ Tb ] 9.1891 [ Dy ] 9.8477 [ Ho ] 3.7046 [ Er ] 3.9380 [ Tm ] 4.1821 - [ Yb ] 4.4329 [ Lu ] 4.6937 [ Hf ] 4.9776 [ Ta ] 5.2718 [ W ] 5.5774 - [ Re ] 5.8923 [ Os ] 6.2216 [ Ir ] 6.5667 [ Pt ] 6.9264 [ Au ] 7.2980 - [ Hg ] 7.6849 [ Tl ] 8.0900 [ Pb ] 8.5060 [ Bi ] 8.9310 [ Po ] 9.3834 - [ At ] 9.8433 [ Rn ] 10.3181 [ Fr ] 10.8038 [ Ra ] 11.2969 [ Ac ] 11.7994 - [ Th ] 12.3296 [ Pa ] 12.8681 [ U ] 13.4090 [ Np ] 13.9666 [ Pu ] 14.3729 - [ Am ] 15.0877 [ Cm ] 15.6355 [ Bk ] 16.3190 [ Cf ] 16.7428 + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0003 [ Be ] 0.0014 + [ B ] 0.0039 [ C ] 0.0091 [ N ] 0.0180 [ O ] 0.0322 [ F ] 0.0534 + [ Ne ] 0.0833 [ Na ] 0.1239 [ Mg ] 0.1771 [ Al ] 0.2455 [ Si ] 0.3302 + [ P ] 0.4335 [ S ] 0.5567 [ Cl ] 0.7018 [ Ar ] 0.8717 [ K ] 1.0657 + [ Ca ] 1.2855 [ Sc ] 1.5331 [ Ti ] 1.8069 [ V ] 2.1097 [ Cr ] 2.4439 + [ Mn ] 2.8052 [ Fe ] 3.1974 [ Co ] 3.6143 [ Ni ] 0.5091 [ Cu ] 0.5888 + [ Zn ] 0.6778 [ Ga ] 0.7763 [ Ge ] 0.8855 [ As ] 1.0051 [ Se ] 1.1372 + [ Br ] 1.2805 [ Kr ] 1.4385 [ Rb ] 1.6079 [ Sr ] 1.8200 [ Y ] 2.0244 + [ Zr ] 2.2449 [ Nb ] 2.4826 [ Mo ] 2.7339 [ Tc ] 3.0049 [ Ru ] 3.2960 + [ Rh ] 3.6045 [ Pd ] 3.9337 [ Ag ] 4.2820 [ Cd ] 4.6533 [ In ] 5.0449 + [ Sn ] 5.4591 [ Sb ] 5.8946 [ Te ] 6.3531 [ I ] 6.8362 [ Xe ] 7.3500 + [ Cs ] 7.9052 [ Ba ] 8.4617 [ La ] 9.0376 [ Ce ] 9.6596 [ Pr ] 10.2820 + [ Nd ] 10.9079 [ Pm ] 11.5523 [ Sm ] 12.2178 [ Eu ] 11.1857 [ Gd ] 11.9157 + [ Tb ] 9.1891 [ Dy ] 9.8477 [ Ho ] 3.7046 [ Er ] 3.9380 [ Tm ] 4.1821 + [ Yb ] 4.4329 [ Lu ] 4.6937 [ Hf ] 4.9776 [ Ta ] 5.2718 [ W ] 5.5774 + [ Re ] 5.8923 [ Os ] 6.2216 [ Ir ] 6.5667 [ Pt ] 6.9264 [ Au ] 7.2980 + [ Hg ] 7.6849 [ Tl ] 8.0900 [ Pb ] 8.5060 [ Bi ] 8.9310 [ Po ] 9.3834 + [ At ] 9.8433 [ Rn ] 10.3181 [ Fr ] 10.8038 [ Ra ] 11.2969 [ Ac ] 11.7994 + [ Th ] 12.3296 [ Pa ] 12.8681 [ U ] 13.4090 [ Np ] 13.9666 [ Pu ] 14.3729 + [ Am ] 15.0877 [ Cm ] 15.6355 [ Bk ] 16.3190 [ Cf ] 16.7428 save_ @@ -1321,6 +1560,245 @@ save_dispersion_imag_mo save_ +save_dispersion_real_ag + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0004 [ Be ] 0.0001 + [ B ] 0.0004 [ C ] 0.0015 [ N ] 0.0030 [ O ] 0.0056 [ F ] 0.0096 + [ Ne ] 0.0152 [ Na ] 0.0218 [ Mg ] 0.0298 [ Al ] 0.0406 [ Si ] 0.0522 + [ P ] 0.0667 [ S ] 0.0826 [ Cl ] 0.0998 [ Ar ] 0.1191 [ K ] 0.1399 + [ Ca ] 0.1611 [ Sc ] 0.1829 [ Ti ] 0.2060 [ V ] 0.2276 [ Cr ] 0.2496 + [ Mn ] 0.2704 [ Fe ] 0.2886 [ Co ] 0.3050 [ Ni ] 0.3147 [ Cu ] 0.3240 + [ Zn ] 0.3242 [ Ga ] 0.3179 [ Ge ] 0.3016 [ As ] 0.2758 [ Se ] 0.2367 + [ Br ] 0.1811 [ Kr ] 0.1067 [ Rb ] 0.0068 [ Sr ] -0.1172 [ Y ] -0.2879 + [ Zr ] -0.5364 [ Nb ] -0.8282 [ Mo ] -1.2703 [ Tc ] -2.0087 [ Ru ] -5.3630 + [ Rh ] -2.5280 [ Pd ] -1.9556 [ Ag ] -1.6473 [ Cd ] -1.4396 [ In ] -1.2843 + [ Sn ] -1.1587 [ Sb ] -1.0547 [ Te ] -0.9710 [ I ] -0.8919 [ Xe ] -0.8200 + [ Cs ] -0.7527 [ Ba ] -0.6940 [ La ] -0.6411 [ Ce ] -0.5890 [ Pr ] -0.5424 + [ Nd ] -0.5012 [ Pm ] -0.4626 [ Sm ] -0.4287 [ Eu ] -0.3977 [ Gd ] -0.3741 + [ Tb ] -0.3496 [ Dy ] -0.3302 [ Ho ] -0.3168 [ Er ] -0.3091 [ Tm ] -0.3084 + [ Yb ] -0.3157 [ Lu ] -0.3299 [ Hf ] -0.3548 [ Ta ] -0.3831 [ W ] -0.4201 + [ Re ] -0.4693 [ Os ] -0.5280 [ Ir ] -0.5977 [ Pt ] -0.6812 [ Au ] -0.7638 + [ Hg ] -0.8801 [ Tl ] -1.0117 [ Pb ] -1.1676 [ Bi ] -1.3494 [ Po ] -1.5613 + [ At ] -1.8039 [ Rn ] -2.0847 [ Fr ] -2.4129 [ Ra ] -2.8081 [ Ac ] -3.2784 + [ Th ] -3.8533 [ Pa ] -4.6067 [ U ] -5.7225 [ Np ] -6.9995 [ Pu ] -13.5905 + [ Am ] -6.7022 [ Cm ] -6.2891 [ Bk ] -6.3438 [ Cf ] -6.4144 + +save_ + +save_dispersion_imag_ag + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0001 + [ B ] 0.0004 [ C ] 0.0009 [ N ] 0.0019 [ O ] 0.0036 [ F ] 0.0061 + [ Ne ] 0.0098 [ Na ] 0.0150 [ Mg ] 0.0220 [ Al ] 0.0313 [ Si ] 0.0431 + [ P ] 0.0580 [ S ] 0.0763 [ Cl ] 0.0984 [ Ar ] 0.1249 [ K ] 0.1562 + [ Ca ] 0.1926 [ Sc ] 0.2348 [ Ti ] 0.2830 [ V ] 0.3376 [ Cr ] 0.3992 + [ Mn ] 0.4681 [ Fe ] 0.5448 [ Co ] 0.6296 [ Ni ] 0.7232 [ Cu ] 0.8257 + [ Zn ] 0.9375 [ Ga ] 1.0589 [ Ge ] 1.1903 [ As ] 1.3314 [ Se ] 1.4831 + [ Br ] 1.6452 [ Kr ] 1.8192 [ Rb ] 2.0025 [ Sr ] 2.2025 [ Y ] 2.4099 + [ Zr ] 2.6141 [ Nb ] 2.8404 [ Mo ] 3.0978 [ Tc ] 3.3490 [ Ru ] 3.6506 + [ Rh ] 0.5964 [ Pd ] 0.6546 [ Ag ] 0.7167 [ Cd ] 0.7832 [ In ] 0.8542 + [ Sn ] 0.9299 [ Sb ] 1.0104 [ Te ] 1.0960 [ I ] 1.1868 [ Xe ] 1.2838 + [ Cs ] 1.3916 [ Ba ] 1.5004 [ La ] 1.6148 [ Ce ] 1.7358 [ Pr ] 1.8624 + [ Nd ] 1.9950 [ Pm ] 2.1347 [ Sm ] 2.2815 [ Eu ] 2.4351 [ Gd ] 2.5954 + [ Tb ] 2.7654 [ Dy ] 2.9404 [ Ho ] 3.1241 [ Er ] 3.3158 [ Tm ] 3.5155 + [ Yb ] 3.7229 [ Lu ] 3.9377 [ Hf ] 4.1643 [ Ta ] 4.3992 [ W ] 4.6430 + [ Re ] 4.8944 [ Os ] 5.1558 [ Ir ] 5.4269 [ Pt ] 5.7081 [ Au ] 5.9978 + [ Hg ] 6.2989 [ Tl ] 6.6090 [ Pb ] 6.9287 [ Bi ] 7.2566 [ Po ] 7.5986 + [ At ] 7.9509 [ Rn ] 8.3112 [ Fr ] 8.6839 [ Ra ] 9.0614 [ Ac ] 9.4502 + [ Th ] 9.8403 [ Pa ] 10.2413 [ U ] 10.6428 [ Np ] 9.5876 [ Pu ] 6.9468 + [ Am ] 7.3108 [ Cm ] 7.6044 [ Bk ] 7.9477 [ Cf ] 8.1930 + +save_ + +save_dispersion_real_ta + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0006 [ Be ] -0.0005 + [ B ] -0.0009 [ C ] -0.0012 [ N ] -0.0020 [ O ] -0.0025 [ F ] -0.0027 + [ Ne ] -0.0025 [ Na ] -0.0028 [ Mg ] -0.0030 [ Al ] -0.0020 [ Si ] -0.0017 + [ P ] -0.0002 [ S ] 0.0015 [ Cl ] 0.0032 [ Ar ] 0.0059 [ K ] 0.0089 + [ Ca ] 0.0122 [ Sc ] 0.0159 [ Ti ] 0.0212 [ V ] 0.0259 [ Cr ] 0.0314 + [ Mn ] 0.0377 [ Fe ] 0.0438 [ Co ] 0.0512 [ Ni ] 0.0563 [ Cu ] 0.0647 + [ Zn ] 0.0722 [ Ga ] 0.0800 [ Ge ] 0.0880 [ As ] 0.0962 [ Se ] 0.1047 + [ Br ] 0.1106 [ Kr ] 0.1180 [ Rb ] 0.1247 [ Sr ] 0.1321 [ Y ] 0.1380 + [ Zr ] 0.1431 [ Nb ] 0.1471 [ Mo ] 0.1487 [ Tc ] 0.1496 [ Ru ] 0.1491 + [ Rh ] 0.1445 [ Pd ] 0.1387 [ Ag ] 0.1295 [ Cd ] 0.1171 [ In ] 0.1013 + [ Sn ] 0.0809 [ Sb ] 0.0559 [ Te ] 0.0216 [ I ] -0.0146 [ Xe ] -0.0565 + [ Cs ] -0.1070 [ Ba ] -0.1670 [ La ] -0.2363 [ Ce ] -0.3159 [ Pr ] -0.4096 + [ Nd ] -0.5194 [ Pm ] -0.6447 [ Sm ] -0.7989 [ Eu ] -0.9903 [ Gd ] -1.2279 + [ Tb ] -1.5334 [ Dy ] -1.9594 [ Ho ] -2.6705 [ Er ] -5.5645 [ Tm ] -2.8957 + [ Yb ] -2.4144 [ Lu ] -2.1535 [ Hf ] -1.9785 [ Ta ] -1.8534 [ W ] -1.7565 + [ Re ] -1.6799 [ Os ] -1.6170 [ Ir ] -1.5648 [ Pt ] -1.5228 [ Au ] -1.4693 + [ Hg ] -1.4389 [ Tl ] -1.4111 [ Pb ] -1.3897 [ Bi ] -1.3721 [ Po ] -1.3584 + [ At ] -1.3540 [ Rn ] -1.3475 [ Fr ] -1.3404 [ Ra ] -1.3462 [ Ac ] -1.3473 + [ Th ] -1.3524 [ Pa ] -1.3672 [ U ] -1.3792 [ Np ] -1.3941 [ Pu ] -1.4180 + [ Am ] -1.4359 [ Cm ] -1.4655 [ Bk ] -1.4932 [ Cf ] -1.5323 + +save_ + +save_dispersion_imag_ta + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0000 + [ B ] 0.0000 [ C ] 0.0001 [ N ] 0.0002 [ O ] 0.0004 [ F ] 0.0007 + [ Ne ] 0.0012 [ Na ] 0.0019 [ Mg ] 0.0028 [ Al ] 0.0040 [ Si ] 0.0056 + [ P ] 0.0077 [ S ] 0.0103 [ Cl ] 0.0134 [ Ar ] 0.0174 [ K ] 0.0219 + [ Ca ] 0.0273 [ Sc ] 0.0338 [ Ti ] 0.0414 [ V ] 0.0500 [ Cr ] 0.0599 + [ Mn ] 0.0712 [ Fe ] 0.0840 [ Co ] 0.0984 [ Ni ] 0.1146 [ Cu ] 0.1326 + [ Zn ] 0.1526 [ Ga ] 0.1745 [ Ge ] 0.1987 [ As ] 0.2252 [ Se ] 0.2543 + [ Br ] 0.2858 [ Kr ] 0.3197 [ Rb ] 0.3561 [ Sr ] 0.3964 [ Y ] 0.4390 + [ Zr ] 0.4852 [ Nb ] 0.5342 [ Mo ] 0.5862 [ Tc ] 0.6424 [ Ru ] 0.7016 + [ Rh ] 0.7639 [ Pd ] 0.8302 [ Ag ] 0.9001 [ Cd ] 0.9741 [ In ] 1.0519 + [ Sn ] 1.1337 [ Sb ] 1.2196 [ Te ] 1.3095 [ I ] 1.4037 [ Xe ] 1.5023 + [ Cs ] 1.6058 [ Ba ] 1.7127 [ La ] 1.8238 [ Ce ] 1.9398 [ Pr ] 2.0599 + [ Nd ] 2.1843 [ Pm ] 2.3143 [ Sm ] 2.4510 [ Eu ] 2.5896 [ Gd ] 2.7304 + [ Tb ] 2.8797 [ Dy ] 3.0274 [ Ho ] 3.1799 [ Er ] 0.6167 [ Tm ] 0.6569 + [ Yb ] 0.6994 [ Lu ] 0.7436 [ Hf ] 0.7905 [ Ta ] 0.8392 [ W ] 0.8905 + [ Re ] 0.9441 [ Os ] 1.0001 [ Ir ] 1.0589 [ Pt ] 1.1193 [ Au ] 1.1833 + [ Hg ] 1.2483 [ Tl ] 1.3189 [ Pb ] 1.3909 [ Bi ] 1.4661 [ Po ] 1.5443 + [ At ] 1.6260 [ Rn ] 1.7103 [ Fr ] 1.7986 [ Ra ] 1.8891 [ Ac ] 1.9845 + [ Th ] 2.0819 [ Pa ] 2.1835 [ U ] 2.2876 [ Np ] 2.3958 [ Pu ] 2.4979 + [ Am ] 2.6218 [ Cm ] 2.7421 [ Bk ] 2.8653 [ Cf ] 2.9807 + +save_ + +save_dispersion_real_w + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0006 [ Be ] -0.0005 + [ B ] -0.0009 [ C ] -0.0013 [ N ] -0.0020 [ O ] -0.0026 [ F ] -0.0028 + [ Ne ] -0.0028 [ Na ] -0.0031 [ Mg ] -0.0034 [ Al ] -0.0026 [ Si ] -0.0025 + [ P ] -0.0012 [ S ] 0.0003 [ Cl ] 0.0017 [ Ar ] 0.0041 [ K ] 0.0067 + [ Ca ] 0.0097 [ Sc ] 0.0130 [ Ti ] 0.0179 [ V ] 0.0221 [ Cr ] 0.0272 + [ Mn ] 0.0330 [ Fe ] 0.0386 [ Co ] 0.0454 [ Ni ] 0.0500 [ Cu ] 0.0579 + [ Zn ] 0.0648 [ Ga ] 0.0721 [ Ge ] 0.0796 [ As ] 0.0873 [ Se ] 0.0954 + [ Br ] 0.1026 [ Kr ] 0.1082 [ Rb ] 0.1146 [ Sr ] 0.1219 [ Y ] 0.1278 + [ Zr ] 0.1329 [ Nb ] 0.1371 [ Mo ] 0.1391 [ Tc ] 0.1406 [ Ru ] 0.1409 + [ Rh ] 0.1373 [ Pd ] 0.1327 [ Ag ] 0.1251 [ Cd ] 0.1147 [ In ] 0.1012 + [ Sn ] 0.0839 [ Sb ] 0.0619 [ Te ] 0.0316 [ I ] -0.0001 [ Xe ] -0.0367 + [ Cs ] -0.0809 [ Ba ] -0.1335 [ La ] -0.1940 [ Ce ] -0.2633 [ Pr ] -0.3443 + [ Nd ] -0.4389 [ Pm ] -0.5499 [ Sm ] -0.6734 [ Eu ] -0.8137 [ Gd ] -1.0234 + [ Tb ] -1.2583 [ Dy ] -1.5632 [ Ho ] -1.9886 [ Er ] -2.6932 [ Tm ] -5.6057 + [ Yb ] -2.9190 [ Lu ] -2.4402 [ Hf ] -2.1778 [ Ta ] -2.0068 [ W ] -1.8819 + [ Re ] -1.7868 [ Os ] -1.7107 [ Ir ] -1.6486 [ Pt ] -1.5998 [ Au ] -1.5404 + [ Hg ] -1.5055 [ Tl ] -1.4740 [ Pb ] -1.4497 [ Bi ] -1.4290 [ Po ] -1.4133 + [ At ] -1.4066 [ Rn ] -1.3982 [ Fr ] -1.3892 [ Ra ] -1.3931 [ Ac ] -1.3922 + [ Th ] -1.3955 [ Pa ] -1.4083 [ U ] -1.4184 [ Np ] -1.4312 [ Pu ] -1.4527 + [ Am ] -1.4684 [ Cm ] -1.4952 [ Bk ] -1.5203 [ Cf ] -1.5562 + +save_ + +save_dispersion_imag_w + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0000 + [ B ] 0.0000 [ C ] 0.0001 [ N ] 0.0002 [ O ] 0.0004 [ F ] 0.0007 + [ Ne ] 0.0011 [ Na ] 0.0017 [ Mg ] 0.0026 [ Al ] 0.0037 [ Si ] 0.0052 + [ P ] 0.0071 [ S ] 0.0096 [ Cl ] 0.0125 [ Ar ] 0.0162 [ K ] 0.0204 + [ Ca ] 0.0255 [ Sc ] 0.0315 [ Ti ] 0.0387 [ V ] 0.0468 [ Cr ] 0.0561 + [ Mn ] 0.0666 [ Fe ] 0.0787 [ Co ] 0.0921 [ Ni ] 0.1074 [ Cu ] 0.1242 + [ Zn ] 0.1430 [ Ga ] 0.1636 [ Ge ] 0.1863 [ As ] 0.2112 [ Se ] 0.2386 + [ Br ] 0.2682 [ Kr ] 0.3003 [ Rb ] 0.3346 [ Sr ] 0.3726 [ Y ] 0.4128 + [ Zr ] 0.4562 [ Nb ] 0.5025 [ Mo ] 0.5517 [ Tc ] 0.6047 [ Ru ] 0.6607 + [ Rh ] 0.7195 [ Pd ] 0.7822 [ Ag ] 0.8484 [ Cd ] 0.9185 [ In ] 0.9922 + [ Sn ] 1.0697 [ Sb ] 1.1512 [ Te ] 1.2366 [ I ] 1.3259 [ Xe ] 1.4195 + [ Cs ] 1.5179 [ Ba ] 1.6194 [ La ] 1.7250 [ Ce ] 1.8353 [ Pr ] 1.9496 + [ Nd ] 2.0679 [ Pm ] 2.1906 [ Sm ] 2.3197 [ Eu ] 2.4526 [ Gd ] 2.5878 + [ Tb ] 2.7310 [ Dy ] 2.8733 [ Ho ] 3.0218 [ Er ] 3.1695 [ Tm ] 0.6192 + [ Yb ] 0.6592 [ Lu ] 0.7010 [ Hf ] 0.7454 [ Ta ] 0.7915 [ W ] 0.8388 + [ Re ] 0.8907 [ Os ] 0.9437 [ Ir ] 0.9993 [ Pt ] 1.0565 [ Au ] 1.1171 + [ Hg ] 1.1796 [ Tl ] 1.2456 [ Pb ] 1.3137 [ Bi ] 1.3851 [ Po ] 1.4592 + [ At ] 1.5367 [ Rn ] 1.6167 [ Fr ] 1.7004 [ Ra ] 1.7863 [ Ac ] 1.8770 + [ Th ] 1.9695 [ Pa ] 2.0661 [ U ] 1.1650 [ Np ] 2.2679 [ Pu ] 2.3652 + [ Am ] 2.4829 [ Cm ] 2.5974 [ Bk ] 2.7147 [ Cf ] 2.8250 + +save_ + +save_dispersion_real_au + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0006 [ Be ] -0.0005 + [ B ] -0.0010 [ C ] -0.0014 [ N ] -0.0023 [ O ] -0.0030 [ F ] -0.0034 + [ Ne ] -0.0037 [ Na ] -0.0044 [ Mg ] -0.0052 [ Al ] -0.0050 [ Si ] -0.0055 + [ P ] -0.0050 [ S ] -0.0045 [ Cl ] -0.0042 [ Ar ] -0.0030 [ K ] -0.0017 + [ Ca ] -0.0002 [ Sc ] 0.0015 [ Ti ] 0.0047 [ V ] 0.0070 [ Cr ] 0.0101 + [ Mn ] 0.0139 [ Fe ] 0.0173 [ Co ] 0.0219 [ Ni ] 0.0244 [ Cu ] 0.0298 + [ Zn ] 0.0344 [ Ga ] 0.0393 [ Ge ] 0.0445 [ As ] 0.0501 [ Se ] 0.0560 + [ Br ] 0.0613 [ Kr ] 0.0668 [ Rb ] 0.0717 [ Sr ] 0.0769 [ Y ] 0.0819 + [ Zr ] 0.0863 [ Nb ] 0.0905 [ Mo ] 0.0934 [ Tc ] 0.0960 [ Ru ] 0.0981 + [ Rh ] 0.0970 [ Pd ] 0.0959 [ Ag ] 0.0928 [ Cd ] 0.0881 [ In ] 0.0816 + [ Sn ] 0.0728 [ Sb ] 0.0613 [ Te ] 0.0435 [ I ] 0.0259 [ Xe ] 0.0057 + [ Cs ] -0.0194 [ Ba ] -0.0494 [ La ] -0.0835 [ Ce ] -0.1222 [ Pr ] -0.1666 + [ Nd ] -0.2183 [ Pm ] -0.2776 [ Sm ] -0.3455 [ Eu ] -0.4235 [ Gd ] -0.5140 + [ Tb ] -0.6165 [ Dy ] -0.7322 [ Ho ] -0.8709 [ Er ] -1.0386 [ Tm ] -1.2397 + [ Yb ] -1.4909 [ Lu ] -1.8184 [ Hf ] -2.2909 [ Ta ] -3.1639 [ W ] -3.8673 + [ Re ] -2.8429 [ Os ] -2.4688 [ Ir ] -2.2499 [ Pt ] -2.1036 [ Au ] -1.9775 + [ Hg ] -1.8958 [ Tl ] -1.8288 [ Pb ] -1.7773 [ Bi ] -1.7346 [ Po ] -1.7005 + [ At ] -1.6784 [ Rn ] -1.6571 [ Fr ] -1.6367 [ Ra ] -1.6299 [ Ac ] -1.6190 + [ Th ] -1.6136 [ Pa ] -1.6170 [ U ] -1.6188 [ Np ] -1.6231 [ Pu ] -1.6351 + [ Am ] -1.6424 [ Cm ] -1.6592 [ Bk ] -1.6746 [ Cf ] -1.6984 + +save_ + +save_dispersion_imag_au + + _units.code none + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0000 + [ B ] 0.0000 [ C ] 0.0001 [ N ] 0.0001 [ O ] 0.0003 [ F ] 0.0005 + [ Ne ] 0.0008 [ Na ] 0.0012 [ Mg ] 0.0018 [ Al ] 0.0027 [ Si ] 0.0038 + [ P ] 0.0052 [ S ] 0.0069 [ Cl ] 0.0091 [ Ar ] 0.0118 [ K ] 0.0149 + [ Ca ] 0.0187 [ Sc ] 0.0231 [ Ti ] 0.0284 [ V ] 0.0344 [ Cr ] 0.0413 + [ Mn ] 0.0492 [ Fe ] 0.0582 [ Co ] 0.0682 [ Ni ] 0.0796 [ Cu ] 0.0922 + [ Zn ] 0.1063 [ Ga ] 0.1218 [ Ge ] 0.1389 [ As ] 0.1576 [ Se ] 0.1782 + [ Br ] 0.2006 [ Kr ] 0.2251 [ Rb ] 0.2514 [ Sr ] 0.2805 [ Y ] 0.3112 + [ Zr ] 0.3443 [ Nb ] 0.3797 [ Mo ] 0.4177 [ Tc ] 0.4582 [ Ru ] 0.5014 + [ Rh ] 0.5469 [ Pd ] 0.5955 [ Ag ] 0.6469 [ Cd ] 0.7013 [ In ] 0.7587 + [ Sn ] 0.8192 [ Sb ] 0.8830 [ Te ] 0.9499 [ I ] 1.0201 [ Xe ] 1.0938 + [ Cs ] 1.1714 [ Ba ] 1.2517 [ La ] 1.3353 [ Ce ] 1.4227 [ Pr ] 1.5136 + [ Nd ] 1.6077 [ Pm ] 1.7056 [ Sm ] 1.8069 [ Eu ] 1.9120 [ Gd ] 2.0202 + [ Tb ] 2.1330 [ Dy ] 2.2494 [ Ho ] 2.3711 [ Er ] 2.4949 [ Tm ] 2.6240 + [ Yb ] 2.7538 [ Lu ] 2.8890 [ Hf ] 3.0246 [ Ta ] 3.1610 [ W ] 0.6433 + [ Re ] 0.6827 [ Os ] 0.7238 [ Ir ] 0.7669 [ Pt ] 0.8116 [ Au ] 0.8589 + [ Hg ] 0.9080 [ Tl ] 0.9594 [ Pb ] 1.0127 [ Bi ] 1.0685 [ Po ] 1.1266 + [ At ] 1.1876 [ Rn ] 1.2504 [ Fr ] 1.3162 [ Ra ] 1.3840 [ Ac ] 1.4553 + [ Th ] 1.5284 [ Pa ] 1.6047 [ U ] 1.6831 [ Np ] 1.7648 [ Pu ] 1.8430 + [ Am ] 1.9358 [ Cm ] 2.0271 [ Bk ] 2.1208 [ Cf ] 2.2102 + +save_ save_cromer_mann_a1 From 8afc8e7a78fcb86e2adb1f9ee5d8bb9754243522 Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 22:43:42 +0800 Subject: [PATCH 6/7] add _enumeration_source.reference --- templ_enum.cif | 956 ++++++++++++++++++++++++++++--------------------- 1 file changed, 556 insertions(+), 400 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index 4e1dcad..e360945 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1204,29 +1204,71 @@ save_dispersion_real_ti _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + + loop_ + _enumeration_defaults.index + _enumeration_defaults.value + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0035 a [ Be ] 0.0117 a + [ B ] 0.0263 a [ C ] 0.0490 a [ N ] 0.0807 a [ O ] 0.1213 a [ F ] 0.1700 a + [ Ne ] 0.2257 a [ Na ] 0.2801 a [ Mg ] 0.3299 a [ Al ] 0.3760 a [ Si ] 0.3921 a + [ P ] 0.3821 a [ S ] 0.3167 a [ Cl ] 0.1832 a [ Ar ] -0.0656 a [ K ] -0.5083 a + [ Ca ] -1.3666 a [ Sc ] -5.4265 a [ Ti ] -2.2250 a [ V ] -1.6269 a [ Cr ] -1.2999 a + [ Mn ] -1.0732 a [ Fe ] -0.8901 a [ Co ] -0.7307 a [ Ni ] -0.5921 a [ Cu ] -0.4430 a + [ Zn ] -0.3524 a [ Ga ] -0.2524 a [ Ge ] -0.1549 a [ As ] -0.0687 a [ Se ] 0.0052 a + [ Br ] 0.0592 a [ Kr ] 0.1009 a [ Rb ] 0.1056 a [ Sr ] 0.1220 a [ Y ] 0.0654 a + [ Zr ] -0.0304 a [ Nb ] -0.1659 a [ Mo ] -0.3487 a [ Tc ] -0.6073 a [ Ru ] -0.9294 a + [ Rh ] -1.3551 a [ Pd ] -1.9086 a [ Ag ] -2.5003 a [ Cd ] -3.5070 a [ In ] -5.1325 a + [ Sn ] -7.5862 a [ Sb ] -9.2145 a [ Te ] -11.6068 a [ I ] -13.9940 a [ Xe ] -9.6593 a + [ Cs ] -8.1342 a [ Ba ] -7.2079 a [ La ] -6.5722 a [ Ce ] -6.0641 a [ Pr ] -5.6727 a + [ Nd ] -5.3510 a [ Pm ] -5.0783 a [ Sm ] -4.8443 a [ Eu ] -4.6288 a [ Gd ] -4.5094 a + [ Tb ] -4.3489 a [ Dy ] -4.1616 a [ Ho ] -4.0280 a [ Er ] -3.9471 a [ Tm ] -3.9079 a + [ Yb ] -3.8890 a [ Lu ] -3.9056 a [ Hf ] -4.0452 a [ Ta ] -4.0905 a [ W ] -4.1530 a + [ Re ] -4.2681 a [ Os ] -4.4183 a [ Ir ] -4.5860 a [ Pt ] -4.8057 a [ Au ] -5.0625 a + [ Hg ] -5.4327 a [ Tl ] -5.8163 a [ Pb ] -6.4779 a [ Bi ] -7.0419 a [ Po ] -7.7195 a + [ At ] -8.5994 a [ Rn ] -10.2749 a [ Fr ] -10.8938 a [ Ra ] -12.3462 a [ Ac ] -12.3496 a + [ Th ] -13.6049 a [ Pa ] -14.4639 a [ U ] -12.3528 a [ Np ] -17.4143 a [ Pu ] -18.0862 a + [ Am ] -19.7042 a [ Cm ] -24.9307 a [ Bk ] -32.8492 a [ Cf ] -23.6520 a + +save_ + +save_dispersion_real_ti + + _units.code none + + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0035 [ Be ] 0.0117 - [ B ] 0.0263 [ C ] 0.0490 [ N ] 0.0807 [ O ] 0.1213 [ F ] 0.1700 - [ Ne ] 0.2257 [ Na ] 0.2801 [ Mg ] 0.3299 [ Al ] 0.3760 [ Si ] 0.3921 - [ P ] 0.3821 [ S ] 0.3167 [ Cl ] 0.1832 [ Ar ] -0.0656 [ K ] -0.5083 - [ Ca ] -1.3666 [ Sc ] -5.4265 [ Ti ] -2.2250 [ V ] -1.6269 [ Cr ] -1.2999 - [ Mn ] -1.0732 [ Fe ] -0.8901 [ Co ] -0.7307 [ Ni ] -0.5921 [ Cu ] -0.4430 - [ Zn ] -0.3524 [ Ga ] -0.2524 [ Ge ] -0.1549 [ As ] -0.0687 [ Se ] 0.0052 - [ Br ] 0.0592 [ Kr ] 0.1009 [ Rb ] 0.1056 [ Sr ] 0.1220 [ Y ] 0.0654 - [ Zr ] -0.0304 [ Nb ] -0.1659 [ Mo ] -0.3487 [ Tc ] -0.6073 [ Ru ] -0.9294 - [ Rh ] -1.3551 [ Pd ] -1.9086 [ Ag ] -2.5003 [ Cd ] -3.5070 [ In ] -5.1325 - [ Sn ] -7.5862 [ Sb ] -9.2145 [ Te ] -11.6068 [ I ] -13.9940 [ Xe ] -9.6593 - [ Cs ] -8.1342 [ Ba ] -7.2079 [ La ] -6.5722 [ Ce ] -6.0641 [ Pr ] -5.6727 - [ Nd ] -5.3510 [ Pm ] -5.0783 [ Sm ] -4.8443 [ Eu ] -4.6288 [ Gd ] -4.5094 - [ Tb ] -4.3489 [ Dy ] -4.1616 [ Ho ] -4.0280 [ Er ] -3.9471 [ Tm ] -3.9079 - [ Yb ] -3.8890 [ Lu ] -3.9056 [ Hf ] -4.0452 [ Ta ] -4.0905 [ W ] -4.1530 - [ Re ] -4.2681 [ Os ] -4.4183 [ Ir ] -4.5860 [ Pt ] -4.8057 [ Au ] -5.0625 - [ Hg ] -5.4327 [ Tl ] -5.8163 [ Pb ] -6.4779 [ Bi ] -7.0419 [ Po ] -7.7195 - [ At ] -8.5994 [ Rn ] -10.2749 [ Fr ] -10.8938 [ Ra ] -12.3462 [ Ac ] -12.3496 - [ Th ] -13.6049 [ Pa ] -14.4639 [ U ] -12.3528 [ Np ] -17.4143 [ Pu ] -18.0862 - [ Am ] -19.7042 [ Cm ] -24.9307 [ Bk ] -32.8492 [ Cf ] -23.6520 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0035 a [ Be ] 0.0117 a + [ B ] 0.0263 a [ C ] 0.0490 a [ N ] 0.0807 a [ O ] 0.1213 a [ F ] 0.1700 a + [ Ne ] 0.2257 a [ Na ] 0.2801 a [ Mg ] 0.3299 a [ Al ] 0.3760 a [ Si ] 0.3921 a + [ P ] 0.3821 a [ S ] 0.3167 a [ Cl ] 0.1832 a [ Ar ] -0.0656 a [ K ] -0.5083 a + [ Ca ] -1.3666 a [ Sc ] -5.4265 a [ Ti ] -2.2250 a [ V ] -1.6269 a [ Cr ] -1.2999 a + [ Mn ] -1.0732 a [ Fe ] -0.8901 a [ Co ] -0.7307 a [ Ni ] -0.5921 a [ Cu ] -0.4430 a + [ Zn ] -0.3524 a [ Ga ] -0.2524 a [ Ge ] -0.1549 a [ As ] -0.0687 a [ Se ] 0.0052 a + [ Br ] 0.0592 a [ Kr ] 0.1009 a [ Rb ] 0.1056 a [ Sr ] 0.1220 a [ Y ] 0.0654 a + [ Zr ] -0.0304 a [ Nb ] -0.1659 a [ Mo ] -0.3487 a [ Tc ] -0.6073 a [ Ru ] -0.9294 a + [ Rh ] -1.3551 a [ Pd ] -1.9086 a [ Ag ] -2.5003 a [ Cd ] -3.5070 a [ In ] -5.1325 a + [ Sn ] -7.5862 a [ Sb ] -9.2145 a [ Te ] -11.6068 a [ I ] -13.9940 a [ Xe ] -9.6593 a + [ Cs ] -8.1342 a [ Ba ] -7.2079 a [ La ] -6.5722 a [ Ce ] -6.0641 a [ Pr ] -5.6727 a + [ Nd ] -5.3510 a [ Pm ] -5.0783 a [ Sm ] -4.8443 a [ Eu ] -4.6288 a [ Gd ] -4.5094 a + [ Tb ] -4.3489 a [ Dy ] -4.1616 a [ Ho ] -4.0280 a [ Er ] -3.9471 a [ Tm ] -3.9079 a + [ Yb ] -3.8890 a [ Lu ] -3.9056 a [ Hf ] -4.0452 a [ Ta ] -4.0905 a [ W ] -4.1530 a + [ Re ] -4.2681 a [ Os ] -4.4183 a [ Ir ] -4.5860 a [ Pt ] -4.8057 a [ Au ] -5.0625 a + [ Hg ] -5.4327 a [ Tl ] -5.8163 a [ Pb ] -6.4779 a [ Bi ] -7.0419 a [ Po ] -7.7195 a + [ At ] -8.5994 a [ Rn ] -10.2749 a [ Fr ] -10.8938 a [ Ra ] -12.3462 a [ Ac ] -12.3496 a + [ Th ] -13.6049 a [ Pa ] -14.4639 a [ U ] -12.3528 a [ Np ] -17.4143 a [ Pu ] -18.0862 a + [ Am ] -19.7042 a [ Cm ] -24.9307 a [ Bk ] -32.8492 a [ Cf ] -23.6520 a save_ @@ -1234,29 +1276,35 @@ save_dispersion_imag_ti _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0013 [ Be ] 0.0050 - [ B ] 0.0139 [ C ] 0.0313 [ N ] 0.0606 [ O ] 0.1057 [ F ] 0.1710 - [ Ne ] 0.2621 [ Na ] 0.3829 [ Mg ] 0.5365 [ Al ] 0.7287 [ Si ] 0.9619 - [ P ] 1.2423 [ S ] 1.5665 [ Cl ] 1.9384 [ Ar ] 2.3670 [ K ] 2.8437 - [ Ca ] 3.3694 [ Sc ] 4.0017 [ Ti ] 0.5264 [ V ] 0.6340 [ Cr ] 0.7569 - [ Mn ] 0.8956 [ Fe ] 1.0521 [ Co ] 1.2272 [ Ni ] 1.4240 [ Cu ] 1.6427 - [ Zn ] 1.8861 [ Ga ] 2.1518 [ Ge ] 2.4445 [ As ] 2.7627 [ Se ] 3.1131 - [ Br ] 3.4901 [ Kr ] 3.9083 [ Rb ] 4.3505 [ Sr ] 4.8946 [ Y ] 5.4198 - [ Zr ] 5.9818 [ Nb ] 6.5803 [ Mo ] 7.2047 [ Tc ] 7.8739 [ Ru ] 8.5988 - [ Rh ] 9.3504 [ Pd ] 10.1441 [ Ag ] 10.9916 [ Cd ] 11.9019 [ In ] 12.6310 - [ Sn ] 13.5168 [ Sb ] 12.7661 [ Te ] 10.1013 [ I ] 3.4071 [ Xe ] 3.7063 - [ Cs ] 4.0732 [ Ba ] 4.4110 [ La ] 4.7587 [ Ce ] 5.1301 [ Pr ] 5.5091 - [ Nd ] 5.9005 [ Pm ] 6.3144 [ Sm ] 6.7524 [ Eu ] 7.2035 [ Gd ] 7.6708 - [ Tb ] 8.1882 [ Dy ] 8.6945 [ Ho ] 9.2302 [ Er ] 9.7921 [ Tm ] 10.3763 - [ Yb ] 10.9742 [ Lu ] 11.5787 [ Hf ] 12.2546 [ Ta ] 12.9479 [ W ] 13.6643 - [ Re ] 14.3931 [ Os ] 15.1553 [ Ir ] 15.9558 [ Pt ] 16.7870 [ Au ] 17.6400 - [ Hg ] 18.5241 [ Tl ] 19.4378 [ Pb ] 20.3336 [ Bi ] 21.2196 [ Po ] 22.1974 - [ At ] 23.2213 [ Rn ] 24.2613 [ Fr ] 24.3041 [ Ra ] 25.5374 [ Ac ] 25.1363 - [ Th ] 26.2511 [ Pa ] 27.4475 [ U ] 30.1725 [ Np ] 31.7405 [ Pu ] 33.8963 - [ Am ] 37.3716 [ Cm ] 41.4852 [ Bk ] 32.5421 [ Cf ] 21.9334 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0013 a [ Be ] 0.0050 a + [ B ] 0.0139 a [ C ] 0.0313 a [ N ] 0.0606 a [ O ] 0.1057 a [ F ] 0.1710 a + [ Ne ] 0.2621 a [ Na ] 0.3829 a [ Mg ] 0.5365 a [ Al ] 0.7287 a [ Si ] 0.9619 a + [ P ] 1.2423 a [ S ] 1.5665 a [ Cl ] 1.9384 a [ Ar ] 2.3670 a [ K ] 2.8437 a + [ Ca ] 3.3694 a [ Sc ] 4.0017 a [ Ti ] 0.5264 a [ V ] 0.6340 a [ Cr ] 0.7569 a + [ Mn ] 0.8956 a [ Fe ] 1.0521 a [ Co ] 1.2272 a [ Ni ] 1.4240 a [ Cu ] 1.6427 a + [ Zn ] 1.8861 a [ Ga ] 2.1518 a [ Ge ] 2.4445 a [ As ] 2.7627 a [ Se ] 3.1131 a + [ Br ] 3.4901 a [ Kr ] 3.9083 a [ Rb ] 4.3505 a [ Sr ] 4.8946 a [ Y ] 5.4198 a + [ Zr ] 5.9818 a [ Nb ] 6.5803 a [ Mo ] 7.2047 a [ Tc ] 7.8739 a [ Ru ] 8.5988 a + [ Rh ] 9.3504 a [ Pd ] 10.1441 a [ Ag ] 10.9916 a [ Cd ] 11.9019 a [ In ] 12.6310 a + [ Sn ] 13.5168 a [ Sb ] 12.7661 a [ Te ] 10.1013 a [ I ] 3.4071 a [ Xe ] 3.7063 a + [ Cs ] 4.0732 a [ Ba ] 4.4110 a [ La ] 4.7587 a [ Ce ] 5.1301 a [ Pr ] 5.5091 a + [ Nd ] 5.9005 a [ Pm ] 6.3144 a [ Sm ] 6.7524 a [ Eu ] 7.2035 a [ Gd ] 7.6708 a + [ Tb ] 8.1882 a [ Dy ] 8.6945 a [ Ho ] 9.2302 a [ Er ] 9.7921 a [ Tm ] 10.3763 a + [ Yb ] 10.9742 a [ Lu ] 11.5787 a [ Hf ] 12.2546 a [ Ta ] 12.9479 a [ W ] 13.6643 a + [ Re ] 14.3931 a [ Os ] 15.1553 a [ Ir ] 15.9558 a [ Pt ] 16.7870 a [ Au ] 17.6400 a + [ Hg ] 18.5241 a [ Tl ] 19.4378 a [ Pb ] 20.3336 a [ Bi ] 21.2196 a [ Po ] 22.1974 a + [ At ] 23.2213 a [ Rn ] 24.2613 a [ Fr ] 24.3041 a [ Ra ] 25.5374 a [ Ac ] 25.1363 a + [ Th ] 26.2511 a [ Pa ] 27.4475 a [ U ] 30.1725 a [ Np ] 31.7405 a [ Pu ] 33.8963 a + [ Am ] 37.3716 a [ Cm ] 41.4852 a [ Bk ] 32.5421 a [ Cf ] 21.9334 a save_ @@ -1264,29 +1312,35 @@ save_dispersion_real_cr _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0023 [ Be ] 0.0083 - [ B ] 0.0190 [ C ] 0.0364 [ N ] 0.0606 [ O ] 0.0928 [ F ] 0.1324 - [ Ne ] 0.1793 [ Na ] 0.2295 [ Mg ] 0.2778 [ Al ] 0.3260 [ Si ] 0.3647 - [ P ] 0.3898 [ S ] 0.3899 [ Cl ] 0.3508 [ Ar ] 0.2609 [ K ] 0.0914 - [ Ca ] -0.1987 [ Sc ] -0.6935 [ Ti ] -1.6394 [ V ] -4.4818 [ Cr ] -2.1308 - [ Mn ] -1.5980 [ Fe ] -1.2935 [ Co ] -1.0738 [ Ni ] -0.9005 [ Cu ] -0.7338 - [ Zn ] -0.6166 [ Ga ] -0.4989 [ Ge ] -0.3858 [ As ] -0.2871 [ Se ] -0.1919 - [ Br ] -0.1095 [ Kr ] -0.0316 [ Rb ] 0.0247 [ Sr ] 0.1037 [ Y ] 0.1263 - [ Zr ] 0.1338 [ Nb ] 0.1211 [ Mo ] 0.0801 [ Tc ] -0.0025 [ Ru ] -0.1091 - [ Rh ] -0.2630 [ Pd ] -0.4640 [ Ag ] -0.7387 [ Cd ] -1.1086 [ In ] -1.5975 - [ Sn ] -2.2019 [ Sb ] -3.0637 [ Te ] -4.2407 [ I ] -5.6353 [ Xe ] -8.1899 - [ Cs ] -10.3310 [ Ba ] -11.0454 [ La ] -12.8190 [ Ce ] -9.3304 [ Pr ] -7.9841 - [ Nd ] -7.1451 [ Pm ] -6.5334 [ Sm ] -6.0570 [ Eu ] -5.6630 [ Gd ] -5.3778 - [ Tb ] -5.0951 [ Dy ] -4.8149 [ Ho ] -4.5887 [ Er ] -4.4106 [ Tm ] -4.2698 - [ Yb ] -4.1523 [ Lu ] -4.0630 [ Hf ] -4.0564 [ Ta ] -3.9860 [ W ] -3.9270 - [ Re ] -3.9052 [ Os ] -3.9016 [ Ir ] -3.9049 [ Pt ] -3.9435 [ Au ] -3.9908 - [ Hg ] -4.1029 [ Tl ] -4.2233 [ Pb ] -4.4167 [ Bi ] -4.6533 [ Po ] -4.9604 - [ At ] -5.3399 [ Rn ] -5.7275 [ Fr ] -6.2180 [ Ra ] -6.7502 [ Ac ] -7.4161 - [ Th ] -8.2118 [ Pa ] -9.4459 [ U ] -9.9362 [ Np ] -11.1080 [ Pu ] -11.4073 - [ Am ] -11.7097 [ Cm ] -10.4100 [ Bk ] -9.2185 [ Cf ] -23.5202 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0023 a [ Be ] 0.0083 a + [ B ] 0.0190 a [ C ] 0.0364 a [ N ] 0.0606 a [ O ] 0.0928 a [ F ] 0.1324 a + [ Ne ] 0.1793 a [ Na ] 0.2295 a [ Mg ] 0.2778 a [ Al ] 0.3260 a [ Si ] 0.3647 a + [ P ] 0.3898 a [ S ] 0.3899 a [ Cl ] 0.3508 a [ Ar ] 0.2609 a [ K ] 0.0914 a + [ Ca ] -0.1987 a [ Sc ] -0.6935 a [ Ti ] -1.6394 a [ V ] -4.4818 a [ Cr ] -2.1308 a + [ Mn ] -1.5980 a [ Fe ] -1.2935 a [ Co ] -1.0738 a [ Ni ] -0.9005 a [ Cu ] -0.7338 a + [ Zn ] -0.6166 a [ Ga ] -0.4989 a [ Ge ] -0.3858 a [ As ] -0.2871 a [ Se ] -0.1919 a + [ Br ] -0.1095 a [ Kr ] -0.0316 a [ Rb ] 0.0247 a [ Sr ] 0.1037 a [ Y ] 0.1263 a + [ Zr ] 0.1338 a [ Nb ] 0.1211 a [ Mo ] 0.0801 a [ Tc ] -0.0025 a [ Ru ] -0.1091 a + [ Rh ] -0.2630 a [ Pd ] -0.4640 a [ Ag ] -0.7387 a [ Cd ] -1.1086 a [ In ] -1.5975 a + [ Sn ] -2.2019 a [ Sb ] -3.0637 a [ Te ] -4.2407 a [ I ] -5.6353 a [ Xe ] -8.1899 a + [ Cs ] -10.3310 a [ Ba ] -11.0454 a [ La ] -12.8190 a [ Ce ] -9.3304 a [ Pr ] -7.9841 a + [ Nd ] -7.1451 a [ Pm ] -6.5334 a [ Sm ] -6.0570 a [ Eu ] -5.6630 a [ Gd ] -5.3778 a + [ Tb ] -5.0951 a [ Dy ] -4.8149 a [ Ho ] -4.5887 a [ Er ] -4.4106 a [ Tm ] -4.2698 a + [ Yb ] -4.1523 a [ Lu ] -4.0630 a [ Hf ] -4.0564 a [ Ta ] -3.9860 a [ W ] -3.9270 a + [ Re ] -3.9052 a [ Os ] -3.9016 a [ Ir ] -3.9049 a [ Pt ] -3.9435 a [ Au ] -3.9908 a + [ Hg ] -4.1029 a [ Tl ] -4.2233 a [ Pb ] -4.4167 a [ Bi ] -4.6533 a [ Po ] -4.9604 a + [ At ] -5.3399 a [ Rn ] -5.7275 a [ Fr ] -6.2180 a [ Ra ] -6.7502 a [ Ac ] -7.4161 a + [ Th ] -8.2118 a [ Pa ] -9.4459 a [ U ] -9.9362 a [ Np ] -11.1080 a [ Pu ] -11.4073 a + [ Am ] -11.7097 a [ Cm ] -10.4100 a [ Bk ] -9.2185 a [ Cf ] -23.5202 a save_ @@ -1294,29 +1348,35 @@ save_dispersion_imag_cr _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0008 [ Be ] 0.0033 - [ B ] 0.0094 [ C ] 0.0213 [ N ] 0.0416 [ O ] 0.0731 [ F ] 0.1192 - [ Ne ] 0.1837 [ Na ] 0.2699 [ Mg ] 0.3812 [ Al ] 0.5212 [ Si ] 0.6921 - [ P ] 0.8984 [ S ] 1.1410 [ Cl ] 1.4222 [ Ar ] 1.7458 [ K ] 2.1089 - [ Ca ] 2.5138 [ Sc ] 2.9646 [ Ti ] 3.4538 [ V ] 0.4575 [ Cr ] 0.5468 - [ Mn ] 0.6479 [ Fe ] 0.7620 [ Co ] 0.8897 [ Ni ] 1.0331 [ Cu ] 1.1930 - [ Zn ] 1.3712 [ Ga ] 1.5674 [ Ge ] 1.7841 [ As ] 2.0194 [ Se ] 2.2784 - [ Br ] 2.5578 [ Kr ] 2.8669 [ Rb ] 3.1954 [ Sr ] 3.6029 [ Y ] 3.9964 - [ Zr ] 4.4226 [ Nb ] 4.8761 [ Mo ] 5.3484 [ Tc ] 5.8597 [ Ru ] 6.4069 - [ Rh ] 6.9820 [ Pd ] 7.5938 [ Ag ] 8.2358 [ Cd ] 8.9174 [ In ] 9.6290 - [ Sn ] 10.3742 [ Sb ] 11.1026 [ Te ] 11.8079 [ I ] 12.6156 [ Xe ] 11.7407 - [ Cs ] 12.8551 [ Ba ] 10.0919 [ La ] 3.5648 [ Ce ] 3.8433 [ Pr ] 4.1304 - [ Nd ] 4.4278 [ Pm ] 4.7422 [ Sm ] 5.0744 [ Eu ] 5.4178 [ Gd ] 5.7756 - [ Tb ] 6.1667 [ Dy ] 6.5527 [ Ho ] 6.9619 [ Er ] 7.3910 [ Tm ] 7.8385 - [ Yb ] 8.2969 [ Lu ] 8.7649 [ Hf ] 9.2832 [ Ta ] 9.8171 [ W ] 10.3696 - [ Re ] 10.9346 [ Os ] 11.5251 [ Ir ] 12.1453 [ Pt ] 12.7910 [ Au ] 13.4551 - [ Hg ] 14.1473 [ Tl ] 14.8643 [ Pb ] 15.5987 [ Bi ] 16.3448 [ Po ] 17.1410 - [ At ] 17.9390 [ Rn ] 18.7720 [ Fr ] 19.6009 [ Ra ] 20.4389 [ Ac ] 21.3053 - [ Th ] 22.2248 [ Pa ] 23.1548 [ U ] 23.1239 [ Np ] 24.1168 [ Pu ] 23.2960 - [ Am ] 24.5715 [ Cm ] 25.8115 [ Bk ] 29.3028 [ Cf ] 31.2999 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0008 a [ Be ] 0.0033 a + [ B ] 0.0094 a [ C ] 0.0213 a [ N ] 0.0416 a [ O ] 0.0731 a [ F ] 0.1192 a + [ Ne ] 0.1837 a [ Na ] 0.2699 a [ Mg ] 0.3812 a [ Al ] 0.5212 a [ Si ] 0.6921 a + [ P ] 0.8984 a [ S ] 1.1410 a [ Cl ] 1.4222 a [ Ar ] 1.7458 a [ K ] 2.1089 a + [ Ca ] 2.5138 a [ Sc ] 2.9646 a [ Ti ] 3.4538 a [ V ] 0.4575 a [ Cr ] 0.5468 a + [ Mn ] 0.6479 a [ Fe ] 0.7620 a [ Co ] 0.8897 a [ Ni ] 1.0331 a [ Cu ] 1.1930 a + [ Zn ] 1.3712 a [ Ga ] 1.5674 a [ Ge ] 1.7841 a [ As ] 2.0194 a [ Se ] 2.2784 a + [ Br ] 2.5578 a [ Kr ] 2.8669 a [ Rb ] 3.1954 a [ Sr ] 3.6029 a [ Y ] 3.9964 a + [ Zr ] 4.4226 a [ Nb ] 4.8761 a [ Mo ] 5.3484 a [ Tc ] 5.8597 a [ Ru ] 6.4069 a + [ Rh ] 6.9820 a [ Pd ] 7.5938 a [ Ag ] 8.2358 a [ Cd ] 8.9174 a [ In ] 9.6290 a + [ Sn ] 10.3742 a [ Sb ] 11.1026 a [ Te ] 11.8079 a [ I ] 12.6156 a [ Xe ] 11.7407 a + [ Cs ] 12.8551 a [ Ba ] 10.0919 a [ La ] 3.5648 a [ Ce ] 3.8433 a [ Pr ] 4.1304 a + [ Nd ] 4.4278 a [ Pm ] 4.7422 a [ Sm ] 5.0744 a [ Eu ] 5.4178 a [ Gd ] 5.7756 a + [ Tb ] 6.1667 a [ Dy ] 6.5527 a [ Ho ] 6.9619 a [ Er ] 7.3910 a [ Tm ] 7.8385 a + [ Yb ] 8.2969 a [ Lu ] 8.7649 a [ Hf ] 9.2832 a [ Ta ] 9.8171 a [ W ] 10.3696 a + [ Re ] 10.9346 a [ Os ] 11.5251 a [ Ir ] 12.1453 a [ Pt ] 12.7910 a [ Au ] 13.4551 a + [ Hg ] 14.1473 a [ Tl ] 14.8643 a [ Pb ] 15.5987 a [ Bi ] 16.3448 a [ Po ] 17.1410 a + [ At ] 17.9390 a [ Rn ] 18.7720 a [ Fr ] 19.6009 a [ Ra ] 20.4389 a [ Ac ] 21.3053 a + [ Th ] 22.2248 a [ Pa ] 23.1548 a [ U ] 23.1239 a [ Np ] 24.1168 a [ Pu ] 23.2960 a + [ Am ] 24.5715 a [ Cm ] 25.8115 a [ Bk ] 29.3028 a [ Cf ] 31.2999 a save_ @@ -1324,29 +1384,35 @@ save_dispersion_real_fe _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0015 [ Be ] 0.0060 - [ B ] 0.0140 [ C ] 0.0273 [ N ] 0.0461 [ O ] 0.0716 [ F ] 0.1037 - [ Ne ] 0.1426 [ Na ] 0.1857 [ Mg ] 0.2309 [ Al ] 0.2774 [ Si ] 0.3209 - [ P ] 0.3592 [ S ] 0.3848 [ Cl ] 0.3920 [ Ar ] 0.3696 [ K ] 0.3068 - [ Ca ] 0.1867 [ Sc ] -0.0120 [ Ti ] -0.3318 [ V ] -0.8645 [ Cr ] -1.9210 - [ Mn ] -3.5716 [ Fe ] -2.0554 [ Co ] -1.5743 [ Ni ] -1.2894 [ Cu ] -1.0699 - [ Zn ] -0.9134 [ Ga ] -0.7701 [ Ge ] -0.6412 [ As ] -0.5260 [ Se ] -0.4179 - [ Br ] -0.3244 [ Kr ] -0.2303 [ Rb ] -0.1516 [ Sr ] -0.0489 [ Y ] 0.0138 - [ Zr ] 0.0659 [ Nb ] 0.1072 [ Mo ] 0.1301 [ Tc ] 0.1314 [ Ru ] 0.1220 - [ Rh ] 0.0861 [ Pd ] 0.0279 [ Ag ] -0.0700 [ Cd ] -0.2163 [ In ] -0.4165 - [ Sn ] -0.6686 [ Sb ] -0.9868 [ Te ] -1.4022 [ I ] -1.9032 [ Xe ] -2.6313 - [ Cs ] -3.5831 [ Ba ] -4.6472 [ La ] -6.3557 [ Ce ] -8.0962 [ Pr ] -10.9279 - [ Nd ] -10.5249 [ Pm ] -13.2062 [ Sm ] -9.3497 [ Eu ] -7.9854 [ Gd ] -7.1681 - [ Tb ] -6.5583 [ Dy ] -6.0597 [ Ho ] -5.6628 [ Er ] -5.3448 [ Tm ] -5.0823 - [ Yb ] -4.8591 [ Lu ] -4.6707 [ Hf ] -4.4593 [ Ta ] -4.3912 [ W ] -4.2486 - [ Re ] -4.1390 [ Os ] -4.0478 [ Ir ] -3.9606 [ Pt ] -3.8977 [ Au ] -3.8356 - [ Hg ] -3.8228 [ Tl ] -3.8103 [ Pb ] -3.8519 [ Bi ] -3.9228 [ Po ] -4.0267 - [ At ] -4.1781 [ Rn ] -4.3331 [ Fr ] -4.5387 [ Ra ] -4.7764 [ Ac ] -5.0617 - [ Th ] -5.3692 [ Pa ] -5.7337 [ U ] -6.1485 [ Np ] -6.6136 [ Pu ] -6.9721 - [ Am ] -7.7881 [ Cm ] -8.6102 [ Bk ] -9.3381 [ Cf ] -9.7799 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0015 a [ Be ] 0.0060 a + [ B ] 0.0140 a [ C ] 0.0273 a [ N ] 0.0461 a [ O ] 0.0716 a [ F ] 0.1037 a + [ Ne ] 0.1426 a [ Na ] 0.1857 a [ Mg ] 0.2309 a [ Al ] 0.2774 a [ Si ] 0.3209 a + [ P ] 0.3592 a [ S ] 0.3848 a [ Cl ] 0.3920 a [ Ar ] 0.3696 a [ K ] 0.3068 a + [ Ca ] 0.1867 a [ Sc ] -0.0120 a [ Ti ] -0.3318 a [ V ] -0.8645 a [ Cr ] -1.9210 a + [ Mn ] -3.5716 a [ Fe ] -2.0554 a [ Co ] -1.5743 a [ Ni ] -1.2894 a [ Cu ] -1.0699 a + [ Zn ] -0.9134 a [ Ga ] -0.7701 a [ Ge ] -0.6412 a [ As ] -0.5260 a [ Se ] -0.4179 a + [ Br ] -0.3244 a [ Kr ] -0.2303 a [ Rb ] -0.1516 a [ Sr ] -0.0489 a [ Y ] 0.0138 a + [ Zr ] 0.0659 a [ Nb ] 0.1072 a [ Mo ] 0.1301 a [ Tc ] 0.1314 a [ Ru ] 0.1220 a + [ Rh ] 0.0861 a [ Pd ] 0.0279 a [ Ag ] -0.0700 a [ Cd ] -0.2163 a [ In ] -0.4165 a + [ Sn ] -0.6686 a [ Sb ] -0.9868 a [ Te ] -1.4022 a [ I ] -1.9032 a [ Xe ] -2.6313 a + [ Cs ] -3.5831 a [ Ba ] -4.6472 a [ La ] -6.3557 a [ Ce ] -8.0962 a [ Pr ] -10.9279 a + [ Nd ] -10.5249 a [ Pm ] -13.2062 a [ Sm ] -9.3497 a [ Eu ] -7.9854 a [ Gd ] -7.1681 a + [ Tb ] -6.5583 a [ Dy ] -6.0597 a [ Ho ] -5.6628 a [ Er ] -5.3448 a [ Tm ] -5.0823 a + [ Yb ] -4.8591 a [ Lu ] -4.6707 a [ Hf ] -4.4593 a [ Ta ] -4.3912 a [ W ] -4.2486 a + [ Re ] -4.1390 a [ Os ] -4.0478 a [ Ir ] -3.9606 a [ Pt ] -3.8977 a [ Au ] -3.8356 a + [ Hg ] -3.8228 a [ Tl ] -3.8103 a [ Pb ] -3.8519 a [ Bi ] -3.9228 a [ Po ] -4.0267 a + [ At ] -4.1781 a [ Rn ] -4.3331 a [ Fr ] -4.5387 a [ Ra ] -4.7764 a [ Ac ] -5.0617 a + [ Th ] -5.3692 a [ Pa ] -5.7337 a [ U ] -6.1485 a [ Np ] -6.6136 a [ Pu ] -6.9721 a + [ Am ] -7.7881 a [ Cm ] -8.6102 a [ Bk ] -9.3381 a [ Cf ] -9.7799 a save_ @@ -1354,29 +1420,35 @@ save_dispersion_imag_fe _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0006 [ Be ] 0.0023 - [ B ] 0.0065 [ C ] 0.0148 [ N ] 0.0293 [ O ] 0.0518 [ F ] 0.0851 - [ Ne ] 0.1318 [ Na ] 0.1957 [ Mg ] 0.2765 [ Al ] 0.3807 [ Si ] 0.5081 - [ P ] 0.6628 [ S ] 0.8457 [ Cl ] 1.0596 [ Ar ] 1.3087 [ K ] 1.5888 - [ Ca ] 1.9032 [ Sc ] 2.2557 [ Ti ] 2.6425 [ V ] 3.0644 [ Cr ] 3.5251 - [ Mn ] 0.4798 [ Fe ] 0.5649 [ Co ] 0.6602 [ Ni ] 0.7671 [ Cu ] 0.8864 - [ Zn ] 1.0193 [ Ga ] 1.1663 [ Ge ] 1.3291 [ As ] 1.5069 [ Se ] 1.7027 - [ Br ] 1.9140 [ Kr ] 2.1472 [ Rb ] 2.3960 [ Sr ] 2.7060 [ Y ] 3.0054 - [ Zr ] 3.3301 [ Nb ] 3.6768 [ Mo ] 4.0388 [ Tc ] 4.4331 [ Ru ] 4.8540 - [ Rh ] 5.2985 [ Pd ] 5.7719 [ Ag ] 6.2709 [ Cd ] 6.8017 [ In ] 7.3594 - [ Sn ] 7.9473 [ Sb ] 8.5620 [ Te ] 9.2067 [ I ] 9.8852 [ Xe ] 10.5776 - [ Cs ] 11.2902 [ Ba ] 12.0003 [ La ] 12.8927 [ Ce ] 11.8734 [ Pr ] 9.2394 - [ Nd ] 9.9814 [ Pm ] 3.6278 [ Sm ] 3.8839 [ Eu ] 4.1498 [ Gd ] 4.4280 - [ Tb ] 4.7292 [ Dy ] 5.0280 [ Ho ] 5.3451 [ Er ] 5.6776 [ Tm ] 6.0249 - [ Yb ] 6.3813 [ Lu ] 6.7484 [ Hf ] 7.1518 [ Ta ] 7.5686 [ W ] 8.0005 - [ Re ] 8.4435 [ Os ] 8.9067 [ Ir ] 9.3923 [ Pt ] 9.8985 [ Au ] 10.4202 - [ Hg ] 10.9650 [ Tl ] 11.5300 [ Pb ] 12.1106 [ Bi ] 12.7017 [ Po ] 13.3329 - [ At ] 13.9709 [ Rn ] 14.6313 [ Fr ] 15.3016 [ Ra ] 15.9778 [ Ac ] 16.6687 - [ Th ] 17.4018 [ Pa ] 18.1406 [ U ] 18.8728 [ Np ] 19.6379 [ Pu ] 20.1548 - [ Am ] 21.1738 [ Cm ] 21.8880 [ Bk ] 21.9514 [ Cf ] 22.4858 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0006 a [ Be ] 0.0023 a + [ B ] 0.0065 a [ C ] 0.0148 a [ N ] 0.0293 a [ O ] 0.0518 a [ F ] 0.0851 a + [ Ne ] 0.1318 a [ Na ] 0.1957 a [ Mg ] 0.2765 a [ Al ] 0.3807 a [ Si ] 0.5081 a + [ P ] 0.6628 a [ S ] 0.8457 a [ Cl ] 1.0596 a [ Ar ] 1.3087 a [ K ] 1.5888 a + [ Ca ] 1.9032 a [ Sc ] 2.2557 a [ Ti ] 2.6425 a [ V ] 3.0644 a [ Cr ] 3.5251 a + [ Mn ] 0.4798 a [ Fe ] 0.5649 a [ Co ] 0.6602 a [ Ni ] 0.7671 a [ Cu ] 0.8864 a + [ Zn ] 1.0193 a [ Ga ] 1.1663 a [ Ge ] 1.3291 a [ As ] 1.5069 a [ Se ] 1.7027 a + [ Br ] 1.9140 a [ Kr ] 2.1472 a [ Rb ] 2.3960 a [ Sr ] 2.7060 a [ Y ] 3.0054 a + [ Zr ] 3.3301 a [ Nb ] 3.6768 a [ Mo ] 4.0388 a [ Tc ] 4.4331 a [ Ru ] 4.8540 a + [ Rh ] 5.2985 a [ Pd ] 5.7719 a [ Ag ] 6.2709 a [ Cd ] 6.8017 a [ In ] 7.3594 a + [ Sn ] 7.9473 a [ Sb ] 8.5620 a [ Te ] 9.2067 a [ I ] 9.8852 a [ Xe ] 10.5776 a + [ Cs ] 11.2902 a [ Ba ] 12.0003 a [ La ] 12.8927 a [ Ce ] 11.8734 a [ Pr ] 9.2394 a + [ Nd ] 9.9814 a [ Pm ] 3.6278 a [ Sm ] 3.8839 a [ Eu ] 4.1498 a [ Gd ] 4.4280 a + [ Tb ] 4.7292 a [ Dy ] 5.0280 a [ Ho ] 5.3451 a [ Er ] 5.6776 a [ Tm ] 6.0249 a + [ Yb ] 6.3813 a [ Lu ] 6.7484 a [ Hf ] 7.1518 a [ Ta ] 7.5686 a [ W ] 8.0005 a + [ Re ] 8.4435 a [ Os ] 8.9067 a [ Ir ] 9.3923 a [ Pt ] 9.8985 a [ Au ] 10.4202 a + [ Hg ] 10.9650 a [ Tl ] 11.5300 a [ Pb ] 12.1106 a [ Bi ] 12.7017 a [ Po ] 13.3329 a + [ At ] 13.9709 a [ Rn ] 14.6313 a [ Fr ] 15.3016 a [ Ra ] 15.9778 a [ Ac ] 16.6687 a + [ Th ] 17.4018 a [ Pa ] 18.1406 a [ U ] 18.8728 a [ Np ] 19.6379 a [ Pu ] 20.1548 a + [ Am ] 21.1738 a [ Cm ] 21.8880 a [ Bk ] 21.9514 a [ Cf ] 22.4858 a save_ @@ -1384,29 +1456,35 @@ save_dispersion_real_co _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0013 [ Be ] 0.0052 - [ B ] 0.0121 [ C ] 0.0237 [ N ] 0.0403 [ O ] 0.0630 [ F ] 0.0920 - [ Ne ] 0.1273 [ Na ] 0.1670 [ Mg ] 0.2094 [ Al ] 0.2551 [ Si ] 0.2979 - [ P ] 0.3388 [ S ] 0.3706 [ Cl ] 0.3892 [ Ar ] 0.3880 [ K ] 0.3532 - [ Ca ] 0.2782 [ Sc ] 0.1474 [ Ti ] -0.0617 [ V ] -0.3871 [ Cr ] -0.9524 - [ Mn ] -2.0793 [ Fe ] -3.3307 [ Co ] -2.0230 [ Ni ] -1.5664 [ Cu ] -1.2789 - [ Zn ] -1.0843 [ Ga ] -0.9200 [ Ge ] -0.7781 [ As ] -0.6523 [ Se ] -0.5390 - [ Br ] -0.4363 [ Kr ] -0.3390 [ Rb ] -0.2535 [ Sr ] -0.1448 [ Y ] -0.0720 - [ Zr ] -0.0066 [ Nb ] 0.0496 [ Mo ] 0.0904 [ Tc ] 0.1164 [ Ru ] 0.1331 - [ Rh ] 0.1305 [ Pd ] 0.1128 [ Ag ] 0.0634 [ Cd ] -0.0214 [ In ] -0.1473 - [ Sn ] -0.3097 [ Sb ] -0.5189 [ Te ] -0.7914 [ I ] -1.1275 [ Xe ] -1.5532 - [ Cs ] -2.1433 [ Ba ] -2.7946 [ La ] -3.6566 [ Ce ] -4.8792 [ Pr ] -6.7923 - [ Nd ] -8.1618 [ Pm ] -10.0720 [ Sm ] -10.2609 [ Eu ] -13.5405 [ Gd ] -9.3863 - [ Tb ] -8.0413 [ Dy ] -7.1503 [ Ho ] -6.5338 [ Er ] -6.0673 [ Tm ] -5.6969 - [ Yb ] -5.3940 [ Lu ] -5.1360 [ Hf ] -4.9466 [ Ta ] -4.7389 [ W ] -4.5529 - [ Re ] -4.4020 [ Os ] -4.2711 [ Ir ] -4.1463 [ Pt ] -4.0461 [ Au ] -3.9461 - [ Hg ] -3.8921 [ Tl ] -3.8340 [ Pb ] -3.8236 [ Bi ] -3.8408 [ Po ] -3.8855 - [ At ] -3.9706 [ Rn ] -4.0549 [ Fr ] -4.1818 [ Ra ] -4.3309 [ Ac ] -4.5270 - [ Th ] -4.7310 [ Pa ] -4.9639 [ U ] -5.2392 [ Np ] -5.5633 [ Pu ] -5.8130 - [ Am ] -6.2920 [ Cm ] -6.7506 [ Bk ] -7.4293 [ Cf ] -7.8616 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0013 a [ Be ] 0.0052 a + [ B ] 0.0121 a [ C ] 0.0237 a [ N ] 0.0403 a [ O ] 0.0630 a [ F ] 0.0920 a + [ Ne ] 0.1273 a [ Na ] 0.1670 a [ Mg ] 0.2094 a [ Al ] 0.2551 a [ Si ] 0.2979 a + [ P ] 0.3388 a [ S ] 0.3706 a [ Cl ] 0.3892 a [ Ar ] 0.3880 a [ K ] 0.3532 a + [ Ca ] 0.2782 a [ Sc ] 0.1474 a [ Ti ] -0.0617 a [ V ] -0.3871 a [ Cr ] -0.9524 a + [ Mn ] -2.0793 a [ Fe ] -3.3307 a [ Co ] -2.0230 a [ Ni ] -1.5664 a [ Cu ] -1.2789 a + [ Zn ] -1.0843 a [ Ga ] -0.9200 a [ Ge ] -0.7781 a [ As ] -0.6523 a [ Se ] -0.5390 a + [ Br ] -0.4363 a [ Kr ] -0.3390 a [ Rb ] -0.2535 a [ Sr ] -0.1448 a [ Y ] -0.0720 a + [ Zr ] -0.0066 a [ Nb ] 0.0496 a [ Mo ] 0.0904 a [ Tc ] 0.1164 a [ Ru ] 0.1331 a + [ Rh ] 0.1305 a [ Pd ] 0.1128 a [ Ag ] 0.0634 a [ Cd ] -0.0214 a [ In ] -0.1473 a + [ Sn ] -0.3097 a [ Sb ] -0.5189 a [ Te ] -0.7914 a [ I ] -1.1275 a [ Xe ] -1.5532 a + [ Cs ] -2.1433 a [ Ba ] -2.7946 a [ La ] -3.6566 a [ Ce ] -4.8792 a [ Pr ] -6.7923 a + [ Nd ] -8.1618 a [ Pm ] -10.0720 a [ Sm ] -10.2609 a [ Eu ] -13.5405 a [ Gd ] -9.3863 a + [ Tb ] -8.0413 a [ Dy ] -7.1503 a [ Ho ] -6.5338 a [ Er ] -6.0673 a [ Tm ] -5.6969 a + [ Yb ] -5.3940 a [ Lu ] -5.1360 a [ Hf ] -4.9466 a [ Ta ] -4.7389 a [ W ] -4.5529 a + [ Re ] -4.4020 a [ Os ] -4.2711 a [ Ir ] -4.1463 a [ Pt ] -4.0461 a [ Au ] -3.9461 a + [ Hg ] -3.8921 a [ Tl ] -3.8340 a [ Pb ] -3.8236 a [ Bi ] -3.8408 a [ Po ] -3.8855 a + [ At ] -3.9706 a [ Rn ] -4.0549 a [ Fr ] -4.1818 a [ Ra ] -4.3309 a [ Ac ] -4.5270 a + [ Th ] -4.7310 a [ Pa ] -4.9639 a [ U ] -5.2392 a [ Np ] -5.5633 a [ Pu ] -5.8130 a + [ Am ] -6.2920 a [ Cm ] -6.7506 a [ Bk ] -7.4293 a [ Cf ] -7.8616 a save_ @@ -1414,29 +1492,35 @@ save_dispersion_imag_co _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0005 [ Be ] 0.0019 - [ B ] 0.0055 [ C ] 0.0125 [ N ] 0.0248 [ O ] 0.0440 [ F ] 0.0725 - [ Ne ] 0.1126 [ Na ] 0.1667 [ Mg ] 0.2373 [ Al ] 0.3276 [ Si ] 0.4384 - [ P ] 0.5731 [ S ] 0.7329 [ Cl ] 0.9202 [ Ar ] 1.1388 [ K ] 1.3865 - [ Ca ] 0.6648 [ Sc ] 1.9774 [ Ti ] 2.3213 [ V ] 2.6994 [ Cr ] 3.1130 - [ Mn ] 3.5546 [ Fe ] 0.4901 [ Co ] 0.5731 [ Ni ] 0.6662 [ Cu ] 0.7700 - [ Zn ] 0.8857 [ Ga ] 1.0138 [ Ge ] 1.1557 [ As ] 1.3109 [ Se ] 1.4821 - [ Br ] 1.6673 [ Kr ] 1.8713 [ Rb ] 2.0893 [ Sr ] 2.3614 [ Y ] 2.6241 - [ Zr ] 2.9086 [ Nb ] 3.2133 [ Mo ] 3.5326 [ Tc ] 3.8799 [ Ru ] 4.2509 - [ Rh ] 4.6432 [ Pd ] 5.0613 [ Ag ] 5.5027 [ Cd ] 5.9728 [ In ] 6.4674 - [ Sn ] 6.9896 [ Sb ] 7.5367 [ Te ] 8.1113 [ I ] 8.7159 [ Xe ] 9.3585 - [ Cs ] 10.0454 [ Ba ] 10.7091 [ La ] 11.4336 [ Ce ] 12.1350 [ Pr ] 12.8653 - [ Nd ] 11.9121 [ Pm ] 9.2324 [ Sm ] 9.9412 [ Eu ] 3.6550 [ Gd ] 3.9016 - [ Tb ] 4.1674 [ Dy ] 4.4320 [ Ho ] 4.7129 [ Er ] 5.0074 [ Tm ] 5.3151 - [ Yb ] 5.6309 [ Lu ] 5.9574 [ Hf ] 6.3150 [ Ta ] 6.6850 [ W ] 7.0688 - [ Re ] 7.4631 [ Os ] 7.8753 [ Ir ] 8.3074 [ Pt ] 8.7578 [ Au ] 9.2222 - [ Hg ] 9.7076 [ Tl ] 10.2108 [ Pb ] 10.7292 [ Bi ] 11.2575 [ Po ] 11.8209 - [ At ] 12.3915 [ Rn ] 12.9815 [ Fr ] 13.5825 [ Ra ] 14.1902 [ Ac ] 14.8096 - [ Th ] 15.4642 [ Pa ] 16.1295 [ U ] 16.7952 [ Np ] 17.4837 [ Pu ] 17.9579 - [ Am ] 18.8618 [ Cm ] 19.5119 [ Bk ] 20.3581 [ Cf ] 20.8536 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0005 a [ Be ] 0.0019 a + [ B ] 0.0055 a [ C ] 0.0125 a [ N ] 0.0248 a [ O ] 0.0440 a [ F ] 0.0725 a + [ Ne ] 0.1126 a [ Na ] 0.1667 a [ Mg ] 0.2373 a [ Al ] 0.3276 a [ Si ] 0.4384 a + [ P ] 0.5731 a [ S ] 0.7329 a [ Cl ] 0.9202 a [ Ar ] 1.1388 a [ K ] 1.3865 a + [ Ca ] 0.6648 a [ Sc ] 1.9774 a [ Ti ] 2.3213 a [ V ] 2.6994 a [ Cr ] 3.1130 a + [ Mn ] 3.5546 a [ Fe ] 0.4901 a [ Co ] 0.5731 a [ Ni ] 0.6662 a [ Cu ] 0.7700 a + [ Zn ] 0.8857 a [ Ga ] 1.0138 a [ Ge ] 1.1557 a [ As ] 1.3109 a [ Se ] 1.4821 a + [ Br ] 1.6673 a [ Kr ] 1.8713 a [ Rb ] 2.0893 a [ Sr ] 2.3614 a [ Y ] 2.6241 a + [ Zr ] 2.9086 a [ Nb ] 3.2133 a [ Mo ] 3.5326 a [ Tc ] 3.8799 a [ Ru ] 4.2509 a + [ Rh ] 4.6432 a [ Pd ] 5.0613 a [ Ag ] 5.5027 a [ Cd ] 5.9728 a [ In ] 6.4674 a + [ Sn ] 6.9896 a [ Sb ] 7.5367 a [ Te ] 8.1113 a [ I ] 8.7159 a [ Xe ] 9.3585 a + [ Cs ] 10.0454 a [ Ba ] 10.7091 a [ La ] 11.4336 a [ Ce ] 12.1350 a [ Pr ] 12.8653 a + [ Nd ] 11.9121 a [ Pm ] 9.2324 a [ Sm ] 9.9412 a [ Eu ] 3.6550 a [ Gd ] 3.9016 a + [ Tb ] 4.1674 a [ Dy ] 4.4320 a [ Ho ] 4.7129 a [ Er ] 5.0074 a [ Tm ] 5.3151 a + [ Yb ] 5.6309 a [ Lu ] 5.9574 a [ Hf ] 6.3150 a [ Ta ] 6.6850 a [ W ] 7.0688 a + [ Re ] 7.4631 a [ Os ] 7.8753 a [ Ir ] 8.3074 a [ Pt ] 8.7578 a [ Au ] 9.2222 a + [ Hg ] 9.7076 a [ Tl ] 10.2108 a [ Pb ] 10.7292 a [ Bi ] 11.2575 a [ Po ] 11.8209 a + [ At ] 12.3915 a [ Rn ] 12.9815 a [ Fr ] 13.5825 a [ Ra ] 14.1902 a [ Ac ] 14.8096 a + [ Th ] 15.4642 a [ Pa ] 16.1295 a [ U ] 16.7952 a [ Np ] 17.4837 a [ Pu ] 17.9579 a + [ Am ] 18.8618 a [ Cm ] 19.5119 a [ Bk ] 20.3581 a [ Cf ] 20.8536 a save_ @@ -1444,29 +1528,35 @@ save_dispersion_real_cu _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0008 [ Be ] 0.0038 - [ B ] 0.0090 [ C ] 0.0181 [ N ] 0.0311 [ O ] 0.0492 [ F ] 0.0727 - [ Ne ] 0.1019 [ Na ] 0.1353 [ Mg ] 0.1719 [ Al ] 0.2130 [ Si ] 0.2541 - [ P ] 0.2955 [ S ] 0.3331 [ Cl ] 0.3639 [ Ar ] 0.3843 [ K ] 0.3868 - [ Ca ] 0.3641 [ Sc ] 0.3119 [ Ti ] 0.2191 [ V ] 0.0687 [ Cr ] -0.1635 - [ Mn ] -0.5299 [ Fe ] -1.1336 [ Co ] -2.3653 [ Ni ] -3.0029 [ Cu ] -1.9646 - [ Zn ] -1.5491 [ Ga ] -1.2846 [ Ge ] -1.0885 [ As ] -0.9300 [ Se ] -0.7943 - [ Br ] -0.6763 [ Kr ] -0.5657 [ Rb ] -0.4688 [ Sr ] -0.3528 [ Y ] -0.2670 - [ Zr ] -0.1862 [ Nb ] -0.1121 [ Mo ] -0.0483 [ Tc ] 0.0057 [ Ru ] 0.0552 - [ Rh ] 0.0927 [ Pd ] 0.1215 [ Ag ] 0.1306 [ Cd ] 0.1185 [ In ] 0.0822 - [ Sn ] 0.0259 [ Sb ] -0.0562 [ Te ] -0.1759 [ I ] -0.3257 [ Xe ] -0.5179 - [ Cs ] -0.7457 [ Ba ] -1.0456 [ La ] -1.4094 [ Ce ] -1.8482 [ Pr ] -2.4164 - [ Nd ] -3.1807 [ Pm ] -4.0598 [ Sm ] -5.3236 [ Eu ] -8.9294 [ Gd ] -8.8380 - [ Tb ] -9.1472 [ Dy ] -9.8046 [ Ho ] -14.9734 [ Er ] -9.4367 [ Tm ] -8.0393 - [ Yb ] -7.2108 [ Lu ] -6.6179 [ Hf ] -6.1794 [ Ta ] -5.7959 [ W ] -5.4734 - [ Re ] -5.2083 [ Os ] -4.9801 [ Ir ] -4.7710 [ Pt ] -4.5932 [ Au ] -4.4197 - [ Hg ] -4.2923 [ Tl ] -4.1627 [ Pb ] -4.0753 [ Bi ] -4.0111 [ Po ] -3.9670 - [ At ] -3.9588 [ Rn ] -3.9487 [ Fr ] -3.9689 [ Ra ] -4.0088 [ Ac ] -4.0794 - [ Th ] -4.1491 [ Pa ] -4.2473 [ U ] -4.3638 [ Np ] -4.5053 [ Pu ] -4.6563 - [ Am ] -4.8483 [ Cm ] -5.0611 [ Bk ] -5.3481 [ Cf ] -5.5545 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0008 a [ Be ] 0.0038 a + [ B ] 0.0090 a [ C ] 0.0181 a [ N ] 0.0311 a [ O ] 0.0492 a [ F ] 0.0727 a + [ Ne ] 0.1019 a [ Na ] 0.1353 a [ Mg ] 0.1719 a [ Al ] 0.2130 a [ Si ] 0.2541 a + [ P ] 0.2955 a [ S ] 0.3331 a [ Cl ] 0.3639 a [ Ar ] 0.3843 a [ K ] 0.3868 a + [ Ca ] 0.3641 a [ Sc ] 0.3119 a [ Ti ] 0.2191 a [ V ] 0.0687 a [ Cr ] -0.1635 a + [ Mn ] -0.5299 a [ Fe ] -1.1336 a [ Co ] -2.3653 a [ Ni ] -3.0029 a [ Cu ] -1.9646 a + [ Zn ] -1.5491 a [ Ga ] -1.2846 a [ Ge ] -1.0885 a [ As ] -0.9300 a [ Se ] -0.7943 a + [ Br ] -0.6763 a [ Kr ] -0.5657 a [ Rb ] -0.4688 a [ Sr ] -0.3528 a [ Y ] -0.2670 a + [ Zr ] -0.1862 a [ Nb ] -0.1121 a [ Mo ] -0.0483 a [ Tc ] 0.0057 a [ Ru ] 0.0552 a + [ Rh ] 0.0927 a [ Pd ] 0.1215 a [ Ag ] 0.1306 a [ Cd ] 0.1185 a [ In ] 0.0822 a + [ Sn ] 0.0259 a [ Sb ] -0.0562 a [ Te ] -0.1759 a [ I ] -0.3257 a [ Xe ] -0.5179 a + [ Cs ] -0.7457 a [ Ba ] -1.0456 a [ La ] -1.4094 a [ Ce ] -1.8482 a [ Pr ] -2.4164 a + [ Nd ] -3.1807 a [ Pm ] -4.0598 a [ Sm ] -5.3236 a [ Eu ] -8.9294 a [ Gd ] -8.8380 a + [ Tb ] -9.1472 a [ Dy ] -9.8046 a [ Ho ] -14.9734 a [ Er ] -9.4367 a [ Tm ] -8.0393 a + [ Yb ] -7.2108 a [ Lu ] -6.6179 a [ Hf ] -6.1794 a [ Ta ] -5.7959 a [ W ] -5.4734 a + [ Re ] -5.2083 a [ Os ] -4.9801 a [ Ir ] -4.7710 a [ Pt ] -4.5932 a [ Au ] -4.4197 a + [ Hg ] -4.2923 a [ Tl ] -4.1627 a [ Pb ] -4.0753 a [ Bi ] -4.0111 a [ Po ] -3.9670 a + [ At ] -3.9588 a [ Rn ] -3.9487 a [ Fr ] -3.9689 a [ Ra ] -4.0088 a [ Ac ] -4.0794 a + [ Th ] -4.1491 a [ Pa ] -4.2473 a [ U ] -4.3638 a [ Np ] -4.5053 a [ Pu ] -4.6563 a + [ Am ] -4.8483 a [ Cm ] -5.0611 a [ Bk ] -5.3481 a [ Cf ] -5.5545 a save_ @@ -1474,29 +1564,35 @@ save_dispersion_imag_cu _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0003 [ Be ] 0.0014 - [ B ] 0.0039 [ C ] 0.0091 [ N ] 0.0180 [ O ] 0.0322 [ F ] 0.0534 - [ Ne ] 0.0833 [ Na ] 0.1239 [ Mg ] 0.1771 [ Al ] 0.2455 [ Si ] 0.3302 - [ P ] 0.4335 [ S ] 0.5567 [ Cl ] 0.7018 [ Ar ] 0.8717 [ K ] 1.0657 - [ Ca ] 1.2855 [ Sc ] 1.5331 [ Ti ] 1.8069 [ V ] 2.1097 [ Cr ] 2.4439 - [ Mn ] 2.8052 [ Fe ] 3.1974 [ Co ] 3.6143 [ Ni ] 0.5091 [ Cu ] 0.5888 - [ Zn ] 0.6778 [ Ga ] 0.7763 [ Ge ] 0.8855 [ As ] 1.0051 [ Se ] 1.1372 - [ Br ] 1.2805 [ Kr ] 1.4385 [ Rb ] 1.6079 [ Sr ] 1.8200 [ Y ] 2.0244 - [ Zr ] 2.2449 [ Nb ] 2.4826 [ Mo ] 2.7339 [ Tc ] 3.0049 [ Ru ] 3.2960 - [ Rh ] 3.6045 [ Pd ] 3.9337 [ Ag ] 4.2820 [ Cd ] 4.6533 [ In ] 5.0449 - [ Sn ] 5.4591 [ Sb ] 5.8946 [ Te ] 6.3531 [ I ] 6.8362 [ Xe ] 7.3500 - [ Cs ] 7.9052 [ Ba ] 8.4617 [ La ] 9.0376 [ Ce ] 9.6596 [ Pr ] 10.2820 - [ Nd ] 10.9079 [ Pm ] 11.5523 [ Sm ] 12.2178 [ Eu ] 11.1857 [ Gd ] 11.9157 - [ Tb ] 9.1891 [ Dy ] 9.8477 [ Ho ] 3.7046 [ Er ] 3.9380 [ Tm ] 4.1821 - [ Yb ] 4.4329 [ Lu ] 4.6937 [ Hf ] 4.9776 [ Ta ] 5.2718 [ W ] 5.5774 - [ Re ] 5.8923 [ Os ] 6.2216 [ Ir ] 6.5667 [ Pt ] 6.9264 [ Au ] 7.2980 - [ Hg ] 7.6849 [ Tl ] 8.0900 [ Pb ] 8.5060 [ Bi ] 8.9310 [ Po ] 9.3834 - [ At ] 9.8433 [ Rn ] 10.3181 [ Fr ] 10.8038 [ Ra ] 11.2969 [ Ac ] 11.7994 - [ Th ] 12.3296 [ Pa ] 12.8681 [ U ] 13.4090 [ Np ] 13.9666 [ Pu ] 14.3729 - [ Am ] 15.0877 [ Cm ] 15.6355 [ Bk ] 16.3190 [ Cf ] 16.7428 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0003 a [ Be ] 0.0014 a + [ B ] 0.0039 a [ C ] 0.0091 a [ N ] 0.0180 a [ O ] 0.0322 a [ F ] 0.0534 a + [ Ne ] 0.0833 a [ Na ] 0.1239 a [ Mg ] 0.1771 a [ Al ] 0.2455 a [ Si ] 0.3302 a + [ P ] 0.4335 a [ S ] 0.5567 a [ Cl ] 0.7018 a [ Ar ] 0.8717 a [ K ] 1.0657 a + [ Ca ] 1.2855 a [ Sc ] 1.5331 a [ Ti ] 1.8069 a [ V ] 2.1097 a [ Cr ] 2.4439 a + [ Mn ] 2.8052 a [ Fe ] 3.1974 a [ Co ] 3.6143 a [ Ni ] 0.5091 a [ Cu ] 0.5888 a + [ Zn ] 0.6778 a [ Ga ] 0.7763 a [ Ge ] 0.8855 a [ As ] 1.0051 a [ Se ] 1.1372 a + [ Br ] 1.2805 a [ Kr ] 1.4385 a [ Rb ] 1.6079 a [ Sr ] 1.8200 a [ Y ] 2.0244 a + [ Zr ] 2.2449 a [ Nb ] 2.4826 a [ Mo ] 2.7339 a [ Tc ] 3.0049 a [ Ru ] 3.2960 a + [ Rh ] 3.6045 a [ Pd ] 3.9337 a [ Ag ] 4.2820 a [ Cd ] 4.6533 a [ In ] 5.0449 a + [ Sn ] 5.4591 a [ Sb ] 5.8946 a [ Te ] 6.3531 a [ I ] 6.8362 a [ Xe ] 7.3500 a + [ Cs ] 7.9052 a [ Ba ] 8.4617 a [ La ] 9.0376 a [ Ce ] 9.6596 a [ Pr ] 10.2820 a + [ Nd ] 10.9079 a [ Pm ] 11.5523 a [ Sm ] 12.2178 a [ Eu ] 11.1857 a [ Gd ] 11.9157 a + [ Tb ] 9.1891 a [ Dy ] 9.8477 a [ Ho ] 3.7046 a [ Er ] 3.9380 a [ Tm ] 4.1821 a + [ Yb ] 4.4329 a [ Lu ] 4.6937 a [ Hf ] 4.9776 a [ Ta ] 5.2718 a [ W ] 5.5774 a + [ Re ] 5.8923 a [ Os ] 6.2216 a [ Ir ] 6.5667 a [ Pt ] 6.9264 a [ Au ] 7.2980 a + [ Hg ] 7.6849 a [ Tl ] 8.0900 a [ Pb ] 8.5060 a [ Bi ] 8.9310 a [ Po ] 9.3834 a + [ At ] 9.8433 a [ Rn ] 10.3181 a [ Fr ] 10.8038 a [ Ra ] 11.2969 a [ Ac ] 11.7994 a + [ Th ] 12.3296 a [ Pa ] 12.8681 a [ U ] 13.4090 a [ Np ] 13.9666 a [ Pu ] 14.3729 a + [ Am ] 15.0877 a [ Cm ] 15.6355 a [ Bk ] 16.3190 a [ Cf ] 16.7428 a save_ @@ -1504,29 +1600,35 @@ save_dispersion_real_mo _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0003 [ Be ] 0.0005 - [ B ] 0.0013 [ C ] 0.0033 [ N ] 0.0061 [ O ] 0.0106 [ F ] 0.0171 - [ Ne ] 0.0259 [ Na ] 0.0362 [ Mg ] 0.0486 [ Al ] 0.0645 [ Si ] 0.0817 - [ P ] 0.1023 [ S ] 0.1246 [ Cl ] 0.1484 [ Ar ] 0.1743 [ K ] 0.2009 - [ Ca ] 0.2262 [ Sc ] 0.2519 [ Ti ] 0.2776 [ V ] 0.3005 [ Cr ] 0.3209 - [ Mn ] 0.3368 [ Fe ] 0.3463 [ Co ] 0.3494 [ Ni ] 0.3393 [ Cu ] 0.3201 - [ Zn ] 0.2839 [ Ga ] 0.2307 [ Ge ] 0.1547 [ As ] 0.0499 [ Se ] -0.0929 - [ Br ] -0.2901 [ Kr ] -0.5574 [ Rb ] -0.9393 [ Sr ] -1.5307 [ Y ] -2.7962 - [ Zr ] -2.9673 [ Nb ] -2.0727 [ Mo ] -1.6832 [ Tc ] -1.4390 [ Ru ] -1.2594 - [ Rh ] -1.1178 [ Pd ] -0.9988 [ Ag ] -0.8971 [ Cd ] -0.8075 [ In ] -0.7276 - [ Sn ] -0.6537 [ Sb ] -0.5866 [ Te ] -0.5308 [ I ] -0.4742 [ Xe ] -0.4205 - [ Cs ] -0.3680 [ Ba ] -0.3244 [ La ] -0.2871 [ Ce ] -0.2486 [ Pr ] -0.2180 - [ Nd ] -0.1943 [ Pm ] -0.1753 [ Sm ] -0.1638 [ Eu ] -0.1578 [ Gd ] -0.1653 - [ Tb ] -0.1723 [ Dy ] -0.1892 [ Ho ] -0.2175 [ Er ] -0.2586 [ Tm ] -0.3139 - [ Yb ] -0.3850 [ Lu ] -0.4720 [ Hf ] -0.5830 [ Ta ] -0.7052 [ W ] -0.8490 - [ Re ] -1.0185 [ Os ] -1.2165 [ Ir ] -1.4442 [ Pt ] -1.7033 [ Au ] -2.0133 - [ Hg ] -2.3894 [ Tl ] -2.8358 [ Pb ] -3.3944 [ Bi ] -4.1077 [ Po ] -5.1210 - [ At ] -7.9122 [ Rn ] -8.0659 [ Fr ] -7.2224 [ Ra ] -6.7704 [ Ac ] -6.8494 - [ Th ] -7.2400 [ Pa ] -8.0334 [ U ] -9.6767 [ Np ] 11.4937 [ Pu ] -9.4100 - [ Am ] -7.8986 [ Cm ] -7.3248 [ Bk ] -6.8498 [ Cf ] -6.6561 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] -0.0003 a [ Be ] 0.0005 a + [ B ] 0.0013 a [ C ] 0.0033 a [ N ] 0.0061 a [ O ] 0.0106 a [ F ] 0.0171 a + [ Ne ] 0.0259 a [ Na ] 0.0362 a [ Mg ] 0.0486 a [ Al ] 0.0645 a [ Si ] 0.0817 a + [ P ] 0.1023 a [ S ] 0.1246 a [ Cl ] 0.1484 a [ Ar ] 0.1743 a [ K ] 0.2009 a + [ Ca ] 0.2262 a [ Sc ] 0.2519 a [ Ti ] 0.2776 a [ V ] 0.3005 a [ Cr ] 0.3209 a + [ Mn ] 0.3368 a [ Fe ] 0.3463 a [ Co ] 0.3494 a [ Ni ] 0.3393 a [ Cu ] 0.3201 a + [ Zn ] 0.2839 a [ Ga ] 0.2307 a [ Ge ] 0.1547 a [ As ] 0.0499 a [ Se ] -0.0929 a + [ Br ] -0.2901 a [ Kr ] -0.5574 a [ Rb ] -0.9393 a [ Sr ] -1.5307 a [ Y ] -2.7962 a + [ Zr ] -2.9673 a [ Nb ] -2.0727 a [ Mo ] -1.6832 a [ Tc ] -1.4390 a [ Ru ] -1.2594 a + [ Rh ] -1.1178 a [ Pd ] -0.9988 a [ Ag ] -0.8971 a [ Cd ] -0.8075 a [ In ] -0.7276 a + [ Sn ] -0.6537 a [ Sb ] -0.5866 a [ Te ] -0.5308 a [ I ] -0.4742 a [ Xe ] -0.4205 a + [ Cs ] -0.3680 a [ Ba ] -0.3244 a [ La ] -0.2871 a [ Ce ] -0.2486 a [ Pr ] -0.2180 a + [ Nd ] -0.1943 a [ Pm ] -0.1753 a [ Sm ] -0.1638 a [ Eu ] -0.1578 a [ Gd ] -0.1653 a + [ Tb ] -0.1723 a [ Dy ] -0.1892 a [ Ho ] -0.2175 a [ Er ] -0.2586 a [ Tm ] -0.3139 a + [ Yb ] -0.3850 a [ Lu ] -0.4720 a [ Hf ] -0.5830 a [ Ta ] -0.7052 a [ W ] -0.8490 a + [ Re ] -1.0185 a [ Os ] -1.2165 a [ Ir ] -1.4442 a [ Pt ] -1.7033 a [ Au ] -2.0133 a + [ Hg ] -2.3894 a [ Tl ] -2.8358 a [ Pb ] -3.3944 a [ Bi ] -4.1077 a [ Po ] -5.1210 a + [ At ] -7.9122 a [ Rn ] -8.0659 a [ Fr ] -7.2224 a [ Ra ] -6.7704 a [ Ac ] -6.8494 a + [ Th ] -7.2400 a [ Pa ] -8.0334 a [ U ] -9.6767 a [ Np ] 11.4937 a [ Pu ] -9.4100 a + [ Am ] -7.8986 a [ Cm ] -7.3248 a [ Bk ] -6.8498 a [ Cf ] -6.6561 a save_ @@ -1534,29 +1636,35 @@ save_dispersion_imag_mo _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0001 [ Be ] 0.0002 - [ B ] 0.0007 [ C ] 0.0016 [ N ] 0.0033 [ O ] 0.0060 [ F ] 0.0103 - [ Ne ] 0.0164 [ Na ] 0.0249 [ Mg ] 0.0363 [ Al ] 0.0514 [ Si ] 0.0704 - [ P ] 0.0942 [ S ] 0.1234 [ Cl ] 0.1585 [ Ar ] 0.2003 [ K ] 0.2494 - [ Ca ] 0.3064 [ Sc ] 0.3716 [ Ti ] 0.4457 [ V ] 0.5294 [ Cr ] 0.6236 - [ Mn ] 0.7283 [ Fe ] 0.8444 [ Co ] 0.9721 [ Ni ] 1.1124 [ Cu ] 1.2651 - [ Zn ] 1.4301 [ Ga ] 1.6083 [ Ge ] 1.8001 [ As ] 2.0058 [ Se ] 2.2259 - [ Br ] 2.4595 [ Kr ] 2.7079 [ Rb ] 2.9676 [ Sr ] 3.2498 [ Y ] 3.5667 - [ Zr ] 0.5597 [ Nb ] 0.6215 [ Mo ] 0.6857 [ Tc ] 0.7593 [ Ru ] 0.8363 - [ Rh ] 0.9187 [ Pd ] 1.0072 [ Ag ] 1.1015 [ Cd ] 1.2024 [ In ] 1.3100 - [ Sn ] 1.4246 [ Sb ] 1.5461 [ Te ] 1.6751 [ I ] 1.8119 [ Xe ] 1.9578 - [ Cs ] 2.1192 [ Ba ] 2.2819 [ La ] 2.4523 [ Ce ] 2.6331 [ Pr ] 2.8214 - [ Nd ] 3.0179 [ Pm ] 3.2249 [ Sm ] 3.4418 [ Eu ] 3.6682 [ Gd ] 3.9035 - [ Tb ] 4.1537 [ Dy ] 4.4098 [ Ho ] 4.6783 [ Er ] 4.9576 [ Tm ] 5.2483 - [ Yb ] 5.5486 [ Lu ] 5.8584 [ Hf ] 6.1852 [ Ta ] 6.5227 [ W ] 6.8722 - [ Re ] 7.2310 [ Os ] 7.6030 [ Ir ] 7.9887 [ Pt ] 8.3905 [ Au ] 8.8022 - [ Hg ] 9.2266 [ Tl ] 9.6688 [ Pb ] 10.1111 [ Bi ] 10.2566 [ Po ] 11.0496 - [ At ] 9.9777 [ Rn ] 10.4580 [ Fr ] 7.7847 [ Ra ] 8.1435 [ Ac ] 8.5178 - [ Th ] 8.8979 [ Pa ] 9.2807 [ U ] 9.6646 [ Np ] 4.1493 [ Pu ] 4.3056 - [ Am ] 4.5125 [ Cm ] 4.6980 [ Bk ] 4.9086 [ Cf ] 5.0785 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0001 a [ Be ] 0.0002 a + [ B ] 0.0007 a [ C ] 0.0016 a [ N ] 0.0033 a [ O ] 0.0060 a [ F ] 0.0103 a + [ Ne ] 0.0164 a [ Na ] 0.0249 a [ Mg ] 0.0363 a [ Al ] 0.0514 a [ Si ] 0.0704 a + [ P ] 0.0942 a [ S ] 0.1234 a [ Cl ] 0.1585 a [ Ar ] 0.2003 a [ K ] 0.2494 a + [ Ca ] 0.3064 a [ Sc ] 0.3716 a [ Ti ] 0.4457 a [ V ] 0.5294 a [ Cr ] 0.6236 a + [ Mn ] 0.7283 a [ Fe ] 0.8444 a [ Co ] 0.9721 a [ Ni ] 1.1124 a [ Cu ] 1.2651 a + [ Zn ] 1.4301 a [ Ga ] 1.6083 a [ Ge ] 1.8001 a [ As ] 2.0058 a [ Se ] 2.2259 a + [ Br ] 2.4595 a [ Kr ] 2.7079 a [ Rb ] 2.9676 a [ Sr ] 3.2498 a [ Y ] 3.5667 a + [ Zr ] 0.5597 a [ Nb ] 0.6215 a [ Mo ] 0.6857 a [ Tc ] 0.7593 a [ Ru ] 0.8363 a + [ Rh ] 0.9187 a [ Pd ] 1.0072 a [ Ag ] 1.1015 a [ Cd ] 1.2024 a [ In ] 1.3100 a + [ Sn ] 1.4246 a [ Sb ] 1.5461 a [ Te ] 1.6751 a [ I ] 1.8119 a [ Xe ] 1.9578 a + [ Cs ] 2.1192 a [ Ba ] 2.2819 a [ La ] 2.4523 a [ Ce ] 2.6331 a [ Pr ] 2.8214 a + [ Nd ] 3.0179 a [ Pm ] 3.2249 a [ Sm ] 3.4418 a [ Eu ] 3.6682 a [ Gd ] 3.9035 a + [ Tb ] 4.1537 a [ Dy ] 4.4098 a [ Ho ] 4.6783 a [ Er ] 4.9576 a [ Tm ] 5.2483 a + [ Yb ] 5.5486 a [ Lu ] 5.8584 a [ Hf ] 6.1852 a [ Ta ] 6.5227 a [ W ] 6.8722 a + [ Re ] 7.2310 a [ Os ] 7.6030 a [ Ir ] 7.9887 a [ Pt ] 8.3905 a [ Au ] 8.8022 a + [ Hg ] 9.2266 a [ Tl ] 9.6688 a [ Pb ] 10.1111 a [ Bi ] 10.2566 a [ Po ] 11.0496 a + [ At ] 9.9777 a [ Rn ] 10.4580 a [ Fr ] 7.7847 a [ Ra ] 8.1435 a [ Ac ] 8.5178 a + [ Th ] 8.8979 a [ Pa ] 9.2807 a [ U ] 9.6646 a [ Np ] 4.1493 a [ Pu ] 4.3056 a + [ Am ] 4.5125 a [ Cm ] 4.6980 a [ Bk ] 4.9086 a [ Cf ] 5.0785 a save_ @@ -1564,29 +1672,35 @@ save_dispersion_real_ag _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0004 [ Be ] 0.0001 - [ B ] 0.0004 [ C ] 0.0015 [ N ] 0.0030 [ O ] 0.0056 [ F ] 0.0096 - [ Ne ] 0.0152 [ Na ] 0.0218 [ Mg ] 0.0298 [ Al ] 0.0406 [ Si ] 0.0522 - [ P ] 0.0667 [ S ] 0.0826 [ Cl ] 0.0998 [ Ar ] 0.1191 [ K ] 0.1399 - [ Ca ] 0.1611 [ Sc ] 0.1829 [ Ti ] 0.2060 [ V ] 0.2276 [ Cr ] 0.2496 - [ Mn ] 0.2704 [ Fe ] 0.2886 [ Co ] 0.3050 [ Ni ] 0.3147 [ Cu ] 0.3240 - [ Zn ] 0.3242 [ Ga ] 0.3179 [ Ge ] 0.3016 [ As ] 0.2758 [ Se ] 0.2367 - [ Br ] 0.1811 [ Kr ] 0.1067 [ Rb ] 0.0068 [ Sr ] -0.1172 [ Y ] -0.2879 - [ Zr ] -0.5364 [ Nb ] -0.8282 [ Mo ] -1.2703 [ Tc ] -2.0087 [ Ru ] -5.3630 - [ Rh ] -2.5280 [ Pd ] -1.9556 [ Ag ] -1.6473 [ Cd ] -1.4396 [ In ] -1.2843 - [ Sn ] -1.1587 [ Sb ] -1.0547 [ Te ] -0.9710 [ I ] -0.8919 [ Xe ] -0.8200 - [ Cs ] -0.7527 [ Ba ] -0.6940 [ La ] -0.6411 [ Ce ] -0.5890 [ Pr ] -0.5424 - [ Nd ] -0.5012 [ Pm ] -0.4626 [ Sm ] -0.4287 [ Eu ] -0.3977 [ Gd ] -0.3741 - [ Tb ] -0.3496 [ Dy ] -0.3302 [ Ho ] -0.3168 [ Er ] -0.3091 [ Tm ] -0.3084 - [ Yb ] -0.3157 [ Lu ] -0.3299 [ Hf ] -0.3548 [ Ta ] -0.3831 [ W ] -0.4201 - [ Re ] -0.4693 [ Os ] -0.5280 [ Ir ] -0.5977 [ Pt ] -0.6812 [ Au ] -0.7638 - [ Hg ] -0.8801 [ Tl ] -1.0117 [ Pb ] -1.1676 [ Bi ] -1.3494 [ Po ] -1.5613 - [ At ] -1.8039 [ Rn ] -2.0847 [ Fr ] -2.4129 [ Ra ] -2.8081 [ Ac ] -3.2784 - [ Th ] -3.8533 [ Pa ] -4.6067 [ U ] -5.7225 [ Np ] -6.9995 [ Pu ] -13.5905 - [ Am ] -6.7022 [ Cm ] -6.2891 [ Bk ] -6.3438 [ Cf ] -6.4144 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] -0.0004 a [ Be ] 0.0001 a + [ B ] 0.0004 a [ C ] 0.0015 a [ N ] 0.0030 a [ O ] 0.0056 a [ F ] 0.0096 a + [ Ne ] 0.0152 a [ Na ] 0.0218 a [ Mg ] 0.0298 a [ Al ] 0.0406 a [ Si ] 0.0522 a + [ P ] 0.0667 a [ S ] 0.0826 a [ Cl ] 0.0998 a [ Ar ] 0.1191 a [ K ] 0.1399 a + [ Ca ] 0.1611 a [ Sc ] 0.1829 a [ Ti ] 0.2060 a [ V ] 0.2276 a [ Cr ] 0.2496 a + [ Mn ] 0.2704 a [ Fe ] 0.2886 a [ Co ] 0.3050 a [ Ni ] 0.3147 a [ Cu ] 0.3240 a + [ Zn ] 0.3242 a [ Ga ] 0.3179 a [ Ge ] 0.3016 a [ As ] 0.2758 a [ Se ] 0.2367 a + [ Br ] 0.1811 a [ Kr ] 0.1067 a [ Rb ] 0.0068 a [ Sr ] -0.1172 a [ Y ] -0.2879 a + [ Zr ] -0.5364 a [ Nb ] -0.8282 a [ Mo ] -1.2703 a [ Tc ] -2.0087 a [ Ru ] -5.3630 a + [ Rh ] -2.5280 a [ Pd ] -1.9556 a [ Ag ] -1.6473 a [ Cd ] -1.4396 a [ In ] -1.2843 a + [ Sn ] -1.1587 a [ Sb ] -1.0547 a [ Te ] -0.9710 a [ I ] -0.8919 a [ Xe ] -0.8200 a + [ Cs ] -0.7527 a [ Ba ] -0.6940 a [ La ] -0.6411 a [ Ce ] -0.5890 a [ Pr ] -0.5424 a + [ Nd ] -0.5012 a [ Pm ] -0.4626 a [ Sm ] -0.4287 a [ Eu ] -0.3977 a [ Gd ] -0.3741 a + [ Tb ] -0.3496 a [ Dy ] -0.3302 a [ Ho ] -0.3168 a [ Er ] -0.3091 a [ Tm ] -0.3084 a + [ Yb ] -0.3157 a [ Lu ] -0.3299 a [ Hf ] -0.3548 a [ Ta ] -0.3831 a [ W ] -0.4201 a + [ Re ] -0.4693 a [ Os ] -0.5280 a [ Ir ] -0.5977 a [ Pt ] -0.6812 a [ Au ] -0.7638 a + [ Hg ] -0.8801 a [ Tl ] -1.0117 a [ Pb ] -1.1676 a [ Bi ] -1.3494 a [ Po ] -1.5613 a + [ At ] -1.8039 a [ Rn ] -2.0847 a [ Fr ] -2.4129 a [ Ra ] -2.8081 a [ Ac ] -3.2784 a + [ Th ] -3.8533 a [ Pa ] -4.6067 a [ U ] -5.7225 a [ Np ] -6.9995 a [ Pu ] -13.5905 a + [ Am ] -6.7022 a [ Cm ] -6.2891 a [ Bk ] -6.3438 a [ Cf ] -6.4144 a save_ @@ -1594,29 +1708,35 @@ save_dispersion_imag_ag _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0001 - [ B ] 0.0004 [ C ] 0.0009 [ N ] 0.0019 [ O ] 0.0036 [ F ] 0.0061 - [ Ne ] 0.0098 [ Na ] 0.0150 [ Mg ] 0.0220 [ Al ] 0.0313 [ Si ] 0.0431 - [ P ] 0.0580 [ S ] 0.0763 [ Cl ] 0.0984 [ Ar ] 0.1249 [ K ] 0.1562 - [ Ca ] 0.1926 [ Sc ] 0.2348 [ Ti ] 0.2830 [ V ] 0.3376 [ Cr ] 0.3992 - [ Mn ] 0.4681 [ Fe ] 0.5448 [ Co ] 0.6296 [ Ni ] 0.7232 [ Cu ] 0.8257 - [ Zn ] 0.9375 [ Ga ] 1.0589 [ Ge ] 1.1903 [ As ] 1.3314 [ Se ] 1.4831 - [ Br ] 1.6452 [ Kr ] 1.8192 [ Rb ] 2.0025 [ Sr ] 2.2025 [ Y ] 2.4099 - [ Zr ] 2.6141 [ Nb ] 2.8404 [ Mo ] 3.0978 [ Tc ] 3.3490 [ Ru ] 3.6506 - [ Rh ] 0.5964 [ Pd ] 0.6546 [ Ag ] 0.7167 [ Cd ] 0.7832 [ In ] 0.8542 - [ Sn ] 0.9299 [ Sb ] 1.0104 [ Te ] 1.0960 [ I ] 1.1868 [ Xe ] 1.2838 - [ Cs ] 1.3916 [ Ba ] 1.5004 [ La ] 1.6148 [ Ce ] 1.7358 [ Pr ] 1.8624 - [ Nd ] 1.9950 [ Pm ] 2.1347 [ Sm ] 2.2815 [ Eu ] 2.4351 [ Gd ] 2.5954 - [ Tb ] 2.7654 [ Dy ] 2.9404 [ Ho ] 3.1241 [ Er ] 3.3158 [ Tm ] 3.5155 - [ Yb ] 3.7229 [ Lu ] 3.9377 [ Hf ] 4.1643 [ Ta ] 4.3992 [ W ] 4.6430 - [ Re ] 4.8944 [ Os ] 5.1558 [ Ir ] 5.4269 [ Pt ] 5.7081 [ Au ] 5.9978 - [ Hg ] 6.2989 [ Tl ] 6.6090 [ Pb ] 6.9287 [ Bi ] 7.2566 [ Po ] 7.5986 - [ At ] 7.9509 [ Rn ] 8.3112 [ Fr ] 8.6839 [ Ra ] 9.0614 [ Ac ] 9.4502 - [ Th ] 9.8403 [ Pa ] 10.2413 [ U ] 10.6428 [ Np ] 9.5876 [ Pu ] 6.9468 - [ Am ] 7.3108 [ Cm ] 7.6044 [ Bk ] 7.9477 [ Cf ] 8.1930 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0000 a [ Be ] 0.0001 a + [ B ] 0.0004 a [ C ] 0.0009 a [ N ] 0.0019 a [ O ] 0.0036 a [ F ] 0.0061 a + [ Ne ] 0.0098 a [ Na ] 0.0150 a [ Mg ] 0.0220 a [ Al ] 0.0313 a [ Si ] 0.0431 a + [ P ] 0.0580 a [ S ] 0.0763 a [ Cl ] 0.0984 a [ Ar ] 0.1249 a [ K ] 0.1562 a + [ Ca ] 0.1926 a [ Sc ] 0.2348 a [ Ti ] 0.2830 a [ V ] 0.3376 a [ Cr ] 0.3992 a + [ Mn ] 0.4681 a [ Fe ] 0.5448 a [ Co ] 0.6296 a [ Ni ] 0.7232 a [ Cu ] 0.8257 a + [ Zn ] 0.9375 a [ Ga ] 1.0589 a [ Ge ] 1.1903 a [ As ] 1.3314 a [ Se ] 1.4831 a + [ Br ] 1.6452 a [ Kr ] 1.8192 a [ Rb ] 2.0025 a [ Sr ] 2.2025 a [ Y ] 2.4099 a + [ Zr ] 2.6141 a [ Nb ] 2.8404 a [ Mo ] 3.0978 a [ Tc ] 3.3490 a [ Ru ] 3.6506 a + [ Rh ] 0.5964 a [ Pd ] 0.6546 a [ Ag ] 0.7167 a [ Cd ] 0.7832 a [ In ] 0.8542 a + [ Sn ] 0.9299 a [ Sb ] 1.0104 a [ Te ] 1.0960 a [ I ] 1.1868 a [ Xe ] 1.2838 a + [ Cs ] 1.3916 a [ Ba ] 1.5004 a [ La ] 1.6148 a [ Ce ] 1.7358 a [ Pr ] 1.8624 a + [ Nd ] 1.9950 a [ Pm ] 2.1347 a [ Sm ] 2.2815 a [ Eu ] 2.4351 a [ Gd ] 2.5954 a + [ Tb ] 2.7654 a [ Dy ] 2.9404 a [ Ho ] 3.1241 a [ Er ] 3.3158 a [ Tm ] 3.5155 a + [ Yb ] 3.7229 a [ Lu ] 3.9377 a [ Hf ] 4.1643 a [ Ta ] 4.3992 a [ W ] 4.6430 a + [ Re ] 4.8944 a [ Os ] 5.1558 a [ Ir ] 5.4269 a [ Pt ] 5.7081 a [ Au ] 5.9978 a + [ Hg ] 6.2989 a [ Tl ] 6.6090 a [ Pb ] 6.9287 a [ Bi ] 7.2566 a [ Po ] 7.5986 a + [ At ] 7.9509 a [ Rn ] 8.3112 a [ Fr ] 8.6839 a [ Ra ] 9.0614 a [ Ac ] 9.4502 a + [ Th ] 9.8403 a [ Pa ] 10.2413 a [ U ] 10.6428 a [ Np ] 9.5876 a [ Pu ] 6.9468 a + [ Am ] 7.3108 a [ Cm ] 7.6044 a [ Bk ] 7.9477 a [ Cf ] 8.1930 a save_ @@ -1624,29 +1744,35 @@ save_dispersion_real_ta _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0006 [ Be ] -0.0005 - [ B ] -0.0009 [ C ] -0.0012 [ N ] -0.0020 [ O ] -0.0025 [ F ] -0.0027 - [ Ne ] -0.0025 [ Na ] -0.0028 [ Mg ] -0.0030 [ Al ] -0.0020 [ Si ] -0.0017 - [ P ] -0.0002 [ S ] 0.0015 [ Cl ] 0.0032 [ Ar ] 0.0059 [ K ] 0.0089 - [ Ca ] 0.0122 [ Sc ] 0.0159 [ Ti ] 0.0212 [ V ] 0.0259 [ Cr ] 0.0314 - [ Mn ] 0.0377 [ Fe ] 0.0438 [ Co ] 0.0512 [ Ni ] 0.0563 [ Cu ] 0.0647 - [ Zn ] 0.0722 [ Ga ] 0.0800 [ Ge ] 0.0880 [ As ] 0.0962 [ Se ] 0.1047 - [ Br ] 0.1106 [ Kr ] 0.1180 [ Rb ] 0.1247 [ Sr ] 0.1321 [ Y ] 0.1380 - [ Zr ] 0.1431 [ Nb ] 0.1471 [ Mo ] 0.1487 [ Tc ] 0.1496 [ Ru ] 0.1491 - [ Rh ] 0.1445 [ Pd ] 0.1387 [ Ag ] 0.1295 [ Cd ] 0.1171 [ In ] 0.1013 - [ Sn ] 0.0809 [ Sb ] 0.0559 [ Te ] 0.0216 [ I ] -0.0146 [ Xe ] -0.0565 - [ Cs ] -0.1070 [ Ba ] -0.1670 [ La ] -0.2363 [ Ce ] -0.3159 [ Pr ] -0.4096 - [ Nd ] -0.5194 [ Pm ] -0.6447 [ Sm ] -0.7989 [ Eu ] -0.9903 [ Gd ] -1.2279 - [ Tb ] -1.5334 [ Dy ] -1.9594 [ Ho ] -2.6705 [ Er ] -5.5645 [ Tm ] -2.8957 - [ Yb ] -2.4144 [ Lu ] -2.1535 [ Hf ] -1.9785 [ Ta ] -1.8534 [ W ] -1.7565 - [ Re ] -1.6799 [ Os ] -1.6170 [ Ir ] -1.5648 [ Pt ] -1.5228 [ Au ] -1.4693 - [ Hg ] -1.4389 [ Tl ] -1.4111 [ Pb ] -1.3897 [ Bi ] -1.3721 [ Po ] -1.3584 - [ At ] -1.3540 [ Rn ] -1.3475 [ Fr ] -1.3404 [ Ra ] -1.3462 [ Ac ] -1.3473 - [ Th ] -1.3524 [ Pa ] -1.3672 [ U ] -1.3792 [ Np ] -1.3941 [ Pu ] -1.4180 - [ Am ] -1.4359 [ Cm ] -1.4655 [ Bk ] -1.4932 [ Cf ] -1.5323 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] -0.0006 a [ Be ] -0.0005 a + [ B ] -0.0009 a [ C ] -0.0012 a [ N ] -0.0020 a [ O ] -0.0025 a [ F ] -0.0027 a + [ Ne ] -0.0025 a [ Na ] -0.0028 a [ Mg ] -0.0030 a [ Al ] -0.0020 a [ Si ] -0.0017 a + [ P ] -0.0002 a [ S ] 0.0015 a [ Cl ] 0.0032 a [ Ar ] 0.0059 a [ K ] 0.0089 a + [ Ca ] 0.0122 a [ Sc ] 0.0159 a [ Ti ] 0.0212 a [ V ] 0.0259 a [ Cr ] 0.0314 a + [ Mn ] 0.0377 a [ Fe ] 0.0438 a [ Co ] 0.0512 a [ Ni ] 0.0563 a [ Cu ] 0.0647 a + [ Zn ] 0.0722 a [ Ga ] 0.0800 a [ Ge ] 0.0880 a [ As ] 0.0962 a [ Se ] 0.1047 a + [ Br ] 0.1106 a [ Kr ] 0.1180 a [ Rb ] 0.1247 a [ Sr ] 0.1321 a [ Y ] 0.1380 a + [ Zr ] 0.1431 a [ Nb ] 0.1471 a [ Mo ] 0.1487 a [ Tc ] 0.1496 a [ Ru ] 0.1491 a + [ Rh ] 0.1445 a [ Pd ] 0.1387 a [ Ag ] 0.1295 a [ Cd ] 0.1171 a [ In ] 0.1013 a + [ Sn ] 0.0809 a [ Sb ] 0.0559 a [ Te ] 0.0216 a [ I ] -0.0146 a [ Xe ] -0.0565 a + [ Cs ] -0.1070 a [ Ba ] -0.1670 a [ La ] -0.2363 a [ Ce ] -0.3159 a [ Pr ] -0.4096 a + [ Nd ] -0.5194 a [ Pm ] -0.6447 a [ Sm ] -0.7989 a [ Eu ] -0.9903 a [ Gd ] -1.2279 a + [ Tb ] -1.5334 a [ Dy ] -1.9594 a [ Ho ] -2.6705 a [ Er ] -5.5645 a [ Tm ] -2.8957 a + [ Yb ] -2.4144 a [ Lu ] -2.1535 a [ Hf ] -1.9785 a [ Ta ] -1.8534 a [ W ] -1.7565 a + [ Re ] -1.6799 a [ Os ] -1.6170 a [ Ir ] -1.5648 a [ Pt ] -1.5228 a [ Au ] -1.4693 a + [ Hg ] -1.4389 a [ Tl ] -1.4111 a [ Pb ] -1.3897 a [ Bi ] -1.3721 a [ Po ] -1.3584 a + [ At ] -1.3540 a [ Rn ] -1.3475 a [ Fr ] -1.3404 a [ Ra ] -1.3462 a [ Ac ] -1.3473 a + [ Th ] -1.3524 a [ Pa ] -1.3672 a [ U ] -1.3792 a [ Np ] -1.3941 a [ Pu ] -1.4180 a + [ Am ] -1.4359 a [ Cm ] -1.4655 a [ Bk ] -1.4932 a [ Cf ] -1.5323 a save_ @@ -1654,29 +1780,35 @@ save_dispersion_imag_ta _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0000 - [ B ] 0.0000 [ C ] 0.0001 [ N ] 0.0002 [ O ] 0.0004 [ F ] 0.0007 - [ Ne ] 0.0012 [ Na ] 0.0019 [ Mg ] 0.0028 [ Al ] 0.0040 [ Si ] 0.0056 - [ P ] 0.0077 [ S ] 0.0103 [ Cl ] 0.0134 [ Ar ] 0.0174 [ K ] 0.0219 - [ Ca ] 0.0273 [ Sc ] 0.0338 [ Ti ] 0.0414 [ V ] 0.0500 [ Cr ] 0.0599 - [ Mn ] 0.0712 [ Fe ] 0.0840 [ Co ] 0.0984 [ Ni ] 0.1146 [ Cu ] 0.1326 - [ Zn ] 0.1526 [ Ga ] 0.1745 [ Ge ] 0.1987 [ As ] 0.2252 [ Se ] 0.2543 - [ Br ] 0.2858 [ Kr ] 0.3197 [ Rb ] 0.3561 [ Sr ] 0.3964 [ Y ] 0.4390 - [ Zr ] 0.4852 [ Nb ] 0.5342 [ Mo ] 0.5862 [ Tc ] 0.6424 [ Ru ] 0.7016 - [ Rh ] 0.7639 [ Pd ] 0.8302 [ Ag ] 0.9001 [ Cd ] 0.9741 [ In ] 1.0519 - [ Sn ] 1.1337 [ Sb ] 1.2196 [ Te ] 1.3095 [ I ] 1.4037 [ Xe ] 1.5023 - [ Cs ] 1.6058 [ Ba ] 1.7127 [ La ] 1.8238 [ Ce ] 1.9398 [ Pr ] 2.0599 - [ Nd ] 2.1843 [ Pm ] 2.3143 [ Sm ] 2.4510 [ Eu ] 2.5896 [ Gd ] 2.7304 - [ Tb ] 2.8797 [ Dy ] 3.0274 [ Ho ] 3.1799 [ Er ] 0.6167 [ Tm ] 0.6569 - [ Yb ] 0.6994 [ Lu ] 0.7436 [ Hf ] 0.7905 [ Ta ] 0.8392 [ W ] 0.8905 - [ Re ] 0.9441 [ Os ] 1.0001 [ Ir ] 1.0589 [ Pt ] 1.1193 [ Au ] 1.1833 - [ Hg ] 1.2483 [ Tl ] 1.3189 [ Pb ] 1.3909 [ Bi ] 1.4661 [ Po ] 1.5443 - [ At ] 1.6260 [ Rn ] 1.7103 [ Fr ] 1.7986 [ Ra ] 1.8891 [ Ac ] 1.9845 - [ Th ] 2.0819 [ Pa ] 2.1835 [ U ] 2.2876 [ Np ] 2.3958 [ Pu ] 2.4979 - [ Am ] 2.6218 [ Cm ] 2.7421 [ Bk ] 2.8653 [ Cf ] 2.9807 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0000 a [ Be ] 0.0000 a + [ B ] 0.0000 a [ C ] 0.0001 a [ N ] 0.0002 a [ O ] 0.0004 a [ F ] 0.0007 a + [ Ne ] 0.0012 a [ Na ] 0.0019 a [ Mg ] 0.0028 a [ Al ] 0.0040 a [ Si ] 0.0056 a + [ P ] 0.0077 a [ S ] 0.0103 a [ Cl ] 0.0134 a [ Ar ] 0.0174 a [ K ] 0.0219 a + [ Ca ] 0.0273 a [ Sc ] 0.0338 a [ Ti ] 0.0414 a [ V ] 0.0500 a [ Cr ] 0.0599 a + [ Mn ] 0.0712 a [ Fe ] 0.0840 a [ Co ] 0.0984 a [ Ni ] 0.1146 a [ Cu ] 0.1326 a + [ Zn ] 0.1526 a [ Ga ] 0.1745 a [ Ge ] 0.1987 a [ As ] 0.2252 a [ Se ] 0.2543 a + [ Br ] 0.2858 a [ Kr ] 0.3197 a [ Rb ] 0.3561 a [ Sr ] 0.3964 a [ Y ] 0.4390 a + [ Zr ] 0.4852 a [ Nb ] 0.5342 a [ Mo ] 0.5862 a [ Tc ] 0.6424 a [ Ru ] 0.7016 a + [ Rh ] 0.7639 a [ Pd ] 0.8302 a [ Ag ] 0.9001 a [ Cd ] 0.9741 a [ In ] 1.0519 a + [ Sn ] 1.1337 a [ Sb ] 1.2196 a [ Te ] 1.3095 a [ I ] 1.4037 a [ Xe ] 1.5023 a + [ Cs ] 1.6058 a [ Ba ] 1.7127 a [ La ] 1.8238 a [ Ce ] 1.9398 a [ Pr ] 2.0599 a + [ Nd ] 2.1843 a [ Pm ] 2.3143 a [ Sm ] 2.4510 a [ Eu ] 2.5896 a [ Gd ] 2.7304 a + [ Tb ] 2.8797 a [ Dy ] 3.0274 a [ Ho ] 3.1799 a [ Er ] 0.6167 a [ Tm ] 0.6569 a + [ Yb ] 0.6994 a [ Lu ] 0.7436 a [ Hf ] 0.7905 a [ Ta ] 0.8392 a [ W ] 0.8905 a + [ Re ] 0.9441 a [ Os ] 1.0001 a [ Ir ] 1.0589 a [ Pt ] 1.1193 a [ Au ] 1.1833 a + [ Hg ] 1.2483 a [ Tl ] 1.3189 a [ Pb ] 1.3909 a [ Bi ] 1.4661 a [ Po ] 1.5443 a + [ At ] 1.6260 a [ Rn ] 1.7103 a [ Fr ] 1.7986 a [ Ra ] 1.8891 a [ Ac ] 1.9845 a + [ Th ] 2.0819 a [ Pa ] 2.1835 a [ U ] 2.2876 a [ Np ] 2.3958 a [ Pu ] 2.4979 a + [ Am ] 2.6218 a [ Cm ] 2.7421 a [ Bk ] 2.8653 a [ Cf ] 2.9807 a save_ @@ -1684,29 +1816,35 @@ save_dispersion_real_w _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0006 [ Be ] -0.0005 - [ B ] -0.0009 [ C ] -0.0013 [ N ] -0.0020 [ O ] -0.0026 [ F ] -0.0028 - [ Ne ] -0.0028 [ Na ] -0.0031 [ Mg ] -0.0034 [ Al ] -0.0026 [ Si ] -0.0025 - [ P ] -0.0012 [ S ] 0.0003 [ Cl ] 0.0017 [ Ar ] 0.0041 [ K ] 0.0067 - [ Ca ] 0.0097 [ Sc ] 0.0130 [ Ti ] 0.0179 [ V ] 0.0221 [ Cr ] 0.0272 - [ Mn ] 0.0330 [ Fe ] 0.0386 [ Co ] 0.0454 [ Ni ] 0.0500 [ Cu ] 0.0579 - [ Zn ] 0.0648 [ Ga ] 0.0721 [ Ge ] 0.0796 [ As ] 0.0873 [ Se ] 0.0954 - [ Br ] 0.1026 [ Kr ] 0.1082 [ Rb ] 0.1146 [ Sr ] 0.1219 [ Y ] 0.1278 - [ Zr ] 0.1329 [ Nb ] 0.1371 [ Mo ] 0.1391 [ Tc ] 0.1406 [ Ru ] 0.1409 - [ Rh ] 0.1373 [ Pd ] 0.1327 [ Ag ] 0.1251 [ Cd ] 0.1147 [ In ] 0.1012 - [ Sn ] 0.0839 [ Sb ] 0.0619 [ Te ] 0.0316 [ I ] -0.0001 [ Xe ] -0.0367 - [ Cs ] -0.0809 [ Ba ] -0.1335 [ La ] -0.1940 [ Ce ] -0.2633 [ Pr ] -0.3443 - [ Nd ] -0.4389 [ Pm ] -0.5499 [ Sm ] -0.6734 [ Eu ] -0.8137 [ Gd ] -1.0234 - [ Tb ] -1.2583 [ Dy ] -1.5632 [ Ho ] -1.9886 [ Er ] -2.6932 [ Tm ] -5.6057 - [ Yb ] -2.9190 [ Lu ] -2.4402 [ Hf ] -2.1778 [ Ta ] -2.0068 [ W ] -1.8819 - [ Re ] -1.7868 [ Os ] -1.7107 [ Ir ] -1.6486 [ Pt ] -1.5998 [ Au ] -1.5404 - [ Hg ] -1.5055 [ Tl ] -1.4740 [ Pb ] -1.4497 [ Bi ] -1.4290 [ Po ] -1.4133 - [ At ] -1.4066 [ Rn ] -1.3982 [ Fr ] -1.3892 [ Ra ] -1.3931 [ Ac ] -1.3922 - [ Th ] -1.3955 [ Pa ] -1.4083 [ U ] -1.4184 [ Np ] -1.4312 [ Pu ] -1.4527 - [ Am ] -1.4684 [ Cm ] -1.4952 [ Bk ] -1.5203 [ Cf ] -1.5562 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] -0.0006 a [ Be ] -0.0005 a + [ B ] -0.0009 a [ C ] -0.0013 a [ N ] -0.0020 a [ O ] -0.0026 a [ F ] -0.0028 a + [ Ne ] -0.0028 a [ Na ] -0.0031 a [ Mg ] -0.0034 a [ Al ] -0.0026 a [ Si ] -0.0025 a + [ P ] -0.0012 a [ S ] 0.0003 a [ Cl ] 0.0017 a [ Ar ] 0.0041 a [ K ] 0.0067 a + [ Ca ] 0.0097 a [ Sc ] 0.0130 a [ Ti ] 0.0179 a [ V ] 0.0221 a [ Cr ] 0.0272 a + [ Mn ] 0.0330 a [ Fe ] 0.0386 a [ Co ] 0.0454 a [ Ni ] 0.0500 a [ Cu ] 0.0579 a + [ Zn ] 0.0648 a [ Ga ] 0.0721 a [ Ge ] 0.0796 a [ As ] 0.0873 a [ Se ] 0.0954 a + [ Br ] 0.1026 a [ Kr ] 0.1082 a [ Rb ] 0.1146 a [ Sr ] 0.1219 a [ Y ] 0.1278 a + [ Zr ] 0.1329 a [ Nb ] 0.1371 a [ Mo ] 0.1391 a [ Tc ] 0.1406 a [ Ru ] 0.1409 a + [ Rh ] 0.1373 a [ Pd ] 0.1327 a [ Ag ] 0.1251 a [ Cd ] 0.1147 a [ In ] 0.1012 a + [ Sn ] 0.0839 a [ Sb ] 0.0619 a [ Te ] 0.0316 a [ I ] -0.0001 a [ Xe ] -0.0367 a + [ Cs ] -0.0809 a [ Ba ] -0.1335 a [ La ] -0.1940 a [ Ce ] -0.2633 a [ Pr ] -0.3443 a + [ Nd ] -0.4389 a [ Pm ] -0.5499 a [ Sm ] -0.6734 a [ Eu ] -0.8137 a [ Gd ] -1.0234 a + [ Tb ] -1.2583 a [ Dy ] -1.5632 a [ Ho ] -1.9886 a [ Er ] -2.6932 a [ Tm ] -5.6057 a + [ Yb ] -2.9190 a [ Lu ] -2.4402 a [ Hf ] -2.1778 a [ Ta ] -2.0068 a [ W ] -1.8819 a + [ Re ] -1.7868 a [ Os ] -1.7107 a [ Ir ] -1.6486 a [ Pt ] -1.5998 a [ Au ] -1.5404 a + [ Hg ] -1.5055 a [ Tl ] -1.4740 a [ Pb ] -1.4497 a [ Bi ] -1.4290 a [ Po ] -1.4133 a + [ At ] -1.4066 a [ Rn ] -1.3982 a [ Fr ] -1.3892 a [ Ra ] -1.3931 a [ Ac ] -1.3922 a + [ Th ] -1.3955 a [ Pa ] -1.4083 a [ U ] -1.4184 a [ Np ] -1.4312 a [ Pu ] -1.4527 a + [ Am ] -1.4684 a [ Cm ] -1.4952 a [ Bk ] -1.5203 a [ Cf ] -1.5562 a save_ @@ -1714,29 +1852,35 @@ save_dispersion_imag_w _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0000 - [ B ] 0.0000 [ C ] 0.0001 [ N ] 0.0002 [ O ] 0.0004 [ F ] 0.0007 - [ Ne ] 0.0011 [ Na ] 0.0017 [ Mg ] 0.0026 [ Al ] 0.0037 [ Si ] 0.0052 - [ P ] 0.0071 [ S ] 0.0096 [ Cl ] 0.0125 [ Ar ] 0.0162 [ K ] 0.0204 - [ Ca ] 0.0255 [ Sc ] 0.0315 [ Ti ] 0.0387 [ V ] 0.0468 [ Cr ] 0.0561 - [ Mn ] 0.0666 [ Fe ] 0.0787 [ Co ] 0.0921 [ Ni ] 0.1074 [ Cu ] 0.1242 - [ Zn ] 0.1430 [ Ga ] 0.1636 [ Ge ] 0.1863 [ As ] 0.2112 [ Se ] 0.2386 - [ Br ] 0.2682 [ Kr ] 0.3003 [ Rb ] 0.3346 [ Sr ] 0.3726 [ Y ] 0.4128 - [ Zr ] 0.4562 [ Nb ] 0.5025 [ Mo ] 0.5517 [ Tc ] 0.6047 [ Ru ] 0.6607 - [ Rh ] 0.7195 [ Pd ] 0.7822 [ Ag ] 0.8484 [ Cd ] 0.9185 [ In ] 0.9922 - [ Sn ] 1.0697 [ Sb ] 1.1512 [ Te ] 1.2366 [ I ] 1.3259 [ Xe ] 1.4195 - [ Cs ] 1.5179 [ Ba ] 1.6194 [ La ] 1.7250 [ Ce ] 1.8353 [ Pr ] 1.9496 - [ Nd ] 2.0679 [ Pm ] 2.1906 [ Sm ] 2.3197 [ Eu ] 2.4526 [ Gd ] 2.5878 - [ Tb ] 2.7310 [ Dy ] 2.8733 [ Ho ] 3.0218 [ Er ] 3.1695 [ Tm ] 0.6192 - [ Yb ] 0.6592 [ Lu ] 0.7010 [ Hf ] 0.7454 [ Ta ] 0.7915 [ W ] 0.8388 - [ Re ] 0.8907 [ Os ] 0.9437 [ Ir ] 0.9993 [ Pt ] 1.0565 [ Au ] 1.1171 - [ Hg ] 1.1796 [ Tl ] 1.2456 [ Pb ] 1.3137 [ Bi ] 1.3851 [ Po ] 1.4592 - [ At ] 1.5367 [ Rn ] 1.6167 [ Fr ] 1.7004 [ Ra ] 1.7863 [ Ac ] 1.8770 - [ Th ] 1.9695 [ Pa ] 2.0661 [ U ] 1.1650 [ Np ] 2.2679 [ Pu ] 2.3652 - [ Am ] 2.4829 [ Cm ] 2.5974 [ Bk ] 2.7147 [ Cf ] 2.8250 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0000 a [ Be ] 0.0000 a + [ B ] 0.0000 a [ C ] 0.0001 a [ N ] 0.0002 a [ O ] 0.0004 a [ F ] 0.0007 a + [ Ne ] 0.0011 a [ Na ] 0.0017 a [ Mg ] 0.0026 a [ Al ] 0.0037 a [ Si ] 0.0052 a + [ P ] 0.0071 a [ S ] 0.0096 a [ Cl ] 0.0125 a [ Ar ] 0.0162 a [ K ] 0.0204 a + [ Ca ] 0.0255 a [ Sc ] 0.0315 a [ Ti ] 0.0387 a [ V ] 0.0468 a [ Cr ] 0.0561 a + [ Mn ] 0.0666 a [ Fe ] 0.0787 a [ Co ] 0.0921 a [ Ni ] 0.1074 a [ Cu ] 0.1242 a + [ Zn ] 0.1430 a [ Ga ] 0.1636 a [ Ge ] 0.1863 a [ As ] 0.2112 a [ Se ] 0.2386 a + [ Br ] 0.2682 a [ Kr ] 0.3003 a [ Rb ] 0.3346 a [ Sr ] 0.3726 a [ Y ] 0.4128 a + [ Zr ] 0.4562 a [ Nb ] 0.5025 a [ Mo ] 0.5517 a [ Tc ] 0.6047 a [ Ru ] 0.6607 a + [ Rh ] 0.7195 a [ Pd ] 0.7822 a [ Ag ] 0.8484 a [ Cd ] 0.9185 a [ In ] 0.9922 a + [ Sn ] 1.0697 a [ Sb ] 1.1512 a [ Te ] 1.2366 a [ I ] 1.3259 a [ Xe ] 1.4195 a + [ Cs ] 1.5179 a [ Ba ] 1.6194 a [ La ] 1.7250 a [ Ce ] 1.8353 a [ Pr ] 1.9496 a + [ Nd ] 2.0679 a [ Pm ] 2.1906 a [ Sm ] 2.3197 a [ Eu ] 2.4526 a [ Gd ] 2.5878 a + [ Tb ] 2.7310 a [ Dy ] 2.8733 a [ Ho ] 3.0218 a [ Er ] 3.1695 a [ Tm ] 0.6192 a + [ Yb ] 0.6592 a [ Lu ] 0.7010 a [ Hf ] 0.7454 a [ Ta ] 0.7915 a [ W ] 0.8388 a + [ Re ] 0.8907 a [ Os ] 0.9437 a [ Ir ] 0.9993 a [ Pt ] 1.0565 a [ Au ] 1.1171 a + [ Hg ] 1.1796 a [ Tl ] 1.2456 a [ Pb ] 1.3137 a [ Bi ] 1.3851 a [ Po ] 1.4592 a + [ At ] 1.5367 a [ Rn ] 1.6167 a [ Fr ] 1.7004 a [ Ra ] 1.7863 a [ Ac ] 1.8770 a + [ Th ] 1.9695 a [ Pa ] 2.0661 a [ U ] 1.1650 a [ Np ] 2.2679 a [ Pu ] 2.3652 a + [ Am ] 2.4829 a [ Cm ] 2.5974 a [ Bk ] 2.7147 a [ Cf ] 2.8250 a save_ @@ -1744,29 +1888,35 @@ save_dispersion_real_au _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] -0.0006 [ Be ] -0.0005 - [ B ] -0.0010 [ C ] -0.0014 [ N ] -0.0023 [ O ] -0.0030 [ F ] -0.0034 - [ Ne ] -0.0037 [ Na ] -0.0044 [ Mg ] -0.0052 [ Al ] -0.0050 [ Si ] -0.0055 - [ P ] -0.0050 [ S ] -0.0045 [ Cl ] -0.0042 [ Ar ] -0.0030 [ K ] -0.0017 - [ Ca ] -0.0002 [ Sc ] 0.0015 [ Ti ] 0.0047 [ V ] 0.0070 [ Cr ] 0.0101 - [ Mn ] 0.0139 [ Fe ] 0.0173 [ Co ] 0.0219 [ Ni ] 0.0244 [ Cu ] 0.0298 - [ Zn ] 0.0344 [ Ga ] 0.0393 [ Ge ] 0.0445 [ As ] 0.0501 [ Se ] 0.0560 - [ Br ] 0.0613 [ Kr ] 0.0668 [ Rb ] 0.0717 [ Sr ] 0.0769 [ Y ] 0.0819 - [ Zr ] 0.0863 [ Nb ] 0.0905 [ Mo ] 0.0934 [ Tc ] 0.0960 [ Ru ] 0.0981 - [ Rh ] 0.0970 [ Pd ] 0.0959 [ Ag ] 0.0928 [ Cd ] 0.0881 [ In ] 0.0816 - [ Sn ] 0.0728 [ Sb ] 0.0613 [ Te ] 0.0435 [ I ] 0.0259 [ Xe ] 0.0057 - [ Cs ] -0.0194 [ Ba ] -0.0494 [ La ] -0.0835 [ Ce ] -0.1222 [ Pr ] -0.1666 - [ Nd ] -0.2183 [ Pm ] -0.2776 [ Sm ] -0.3455 [ Eu ] -0.4235 [ Gd ] -0.5140 - [ Tb ] -0.6165 [ Dy ] -0.7322 [ Ho ] -0.8709 [ Er ] -1.0386 [ Tm ] -1.2397 - [ Yb ] -1.4909 [ Lu ] -1.8184 [ Hf ] -2.2909 [ Ta ] -3.1639 [ W ] -3.8673 - [ Re ] -2.8429 [ Os ] -2.4688 [ Ir ] -2.2499 [ Pt ] -2.1036 [ Au ] -1.9775 - [ Hg ] -1.8958 [ Tl ] -1.8288 [ Pb ] -1.7773 [ Bi ] -1.7346 [ Po ] -1.7005 - [ At ] -1.6784 [ Rn ] -1.6571 [ Fr ] -1.6367 [ Ra ] -1.6299 [ Ac ] -1.6190 - [ Th ] -1.6136 [ Pa ] -1.6170 [ U ] -1.6188 [ Np ] -1.6231 [ Pu ] -1.6351 - [ Am ] -1.6424 [ Cm ] -1.6592 [ Bk ] -1.6746 [ Cf ] -1.6984 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] -0.0006 a [ Be ] -0.0005 a + [ B ] -0.0010 a [ C ] -0.0014 a [ N ] -0.0023 a [ O ] -0.0030 a [ F ] -0.0034 a + [ Ne ] -0.0037 a [ Na ] -0.0044 a [ Mg ] -0.0052 a [ Al ] -0.0050 a [ Si ] -0.0055 a + [ P ] -0.0050 a [ S ] -0.0045 a [ Cl ] -0.0042 a [ Ar ] -0.0030 a [ K ] -0.0017 a + [ Ca ] -0.0002 a [ Sc ] 0.0015 a [ Ti ] 0.0047 a [ V ] 0.0070 a [ Cr ] 0.0101 a + [ Mn ] 0.0139 a [ Fe ] 0.0173 a [ Co ] 0.0219 a [ Ni ] 0.0244 a [ Cu ] 0.0298 a + [ Zn ] 0.0344 a [ Ga ] 0.0393 a [ Ge ] 0.0445 a [ As ] 0.0501 a [ Se ] 0.0560 a + [ Br ] 0.0613 a [ Kr ] 0.0668 a [ Rb ] 0.0717 a [ Sr ] 0.0769 a [ Y ] 0.0819 a + [ Zr ] 0.0863 a [ Nb ] 0.0905 a [ Mo ] 0.0934 a [ Tc ] 0.0960 a [ Ru ] 0.0981 a + [ Rh ] 0.0970 a [ Pd ] 0.0959 a [ Ag ] 0.0928 a [ Cd ] 0.0881 a [ In ] 0.0816 a + [ Sn ] 0.0728 a [ Sb ] 0.0613 a [ Te ] 0.0435 a [ I ] 0.0259 a [ Xe ] 0.0057 a + [ Cs ] -0.0194 a [ Ba ] -0.0494 a [ La ] -0.0835 a [ Ce ] -0.1222 a [ Pr ] -0.1666 a + [ Nd ] -0.2183 a [ Pm ] -0.2776 a [ Sm ] -0.3455 a [ Eu ] -0.4235 a [ Gd ] -0.5140 a + [ Tb ] -0.6165 a [ Dy ] -0.7322 a [ Ho ] -0.8709 a [ Er ] -1.0386 a [ Tm ] -1.2397 a + [ Yb ] -1.4909 a [ Lu ] -1.8184 a [ Hf ] -2.2909 a [ Ta ] -3.1639 a [ W ] -3.8673 a + [ Re ] -2.8429 a [ Os ] -2.4688 a [ Ir ] -2.2499 a [ Pt ] -2.1036 a [ Au ] -1.9775 a + [ Hg ] -1.8958 a [ Tl ] -1.8288 a [ Pb ] -1.7773 a [ Bi ] -1.7346 a [ Po ] -1.7005 a + [ At ] -1.6784 a [ Rn ] -1.6571 a [ Fr ] -1.6367 a [ Ra ] -1.6299 a [ Ac ] -1.6190 a + [ Th ] -1.6136 a [ Pa ] -1.6170 a [ U ] -1.6188 a [ Np ] -1.6231 a [ Pu ] -1.6351 a + [ Am ] -1.6424 a [ Cm ] -1.6592 a [ Bk ] -1.6746 a [ Cf ] -1.6984 a save_ @@ -1774,29 +1924,35 @@ save_dispersion_imag_au _units.code none + loop_ + _enumeration_source.id + _enumeration_source.reference + a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' + loop_ _enumeration_defaults.index _enumeration_defaults.value - [ H ] 0.0000 [ D ] 0.0000 [ He ] 0.0000 [ Li ] 0.0000 [ Be ] 0.0000 - [ B ] 0.0000 [ C ] 0.0001 [ N ] 0.0001 [ O ] 0.0003 [ F ] 0.0005 - [ Ne ] 0.0008 [ Na ] 0.0012 [ Mg ] 0.0018 [ Al ] 0.0027 [ Si ] 0.0038 - [ P ] 0.0052 [ S ] 0.0069 [ Cl ] 0.0091 [ Ar ] 0.0118 [ K ] 0.0149 - [ Ca ] 0.0187 [ Sc ] 0.0231 [ Ti ] 0.0284 [ V ] 0.0344 [ Cr ] 0.0413 - [ Mn ] 0.0492 [ Fe ] 0.0582 [ Co ] 0.0682 [ Ni ] 0.0796 [ Cu ] 0.0922 - [ Zn ] 0.1063 [ Ga ] 0.1218 [ Ge ] 0.1389 [ As ] 0.1576 [ Se ] 0.1782 - [ Br ] 0.2006 [ Kr ] 0.2251 [ Rb ] 0.2514 [ Sr ] 0.2805 [ Y ] 0.3112 - [ Zr ] 0.3443 [ Nb ] 0.3797 [ Mo ] 0.4177 [ Tc ] 0.4582 [ Ru ] 0.5014 - [ Rh ] 0.5469 [ Pd ] 0.5955 [ Ag ] 0.6469 [ Cd ] 0.7013 [ In ] 0.7587 - [ Sn ] 0.8192 [ Sb ] 0.8830 [ Te ] 0.9499 [ I ] 1.0201 [ Xe ] 1.0938 - [ Cs ] 1.1714 [ Ba ] 1.2517 [ La ] 1.3353 [ Ce ] 1.4227 [ Pr ] 1.5136 - [ Nd ] 1.6077 [ Pm ] 1.7056 [ Sm ] 1.8069 [ Eu ] 1.9120 [ Gd ] 2.0202 - [ Tb ] 2.1330 [ Dy ] 2.2494 [ Ho ] 2.3711 [ Er ] 2.4949 [ Tm ] 2.6240 - [ Yb ] 2.7538 [ Lu ] 2.8890 [ Hf ] 3.0246 [ Ta ] 3.1610 [ W ] 0.6433 - [ Re ] 0.6827 [ Os ] 0.7238 [ Ir ] 0.7669 [ Pt ] 0.8116 [ Au ] 0.8589 - [ Hg ] 0.9080 [ Tl ] 0.9594 [ Pb ] 1.0127 [ Bi ] 1.0685 [ Po ] 1.1266 - [ At ] 1.1876 [ Rn ] 1.2504 [ Fr ] 1.3162 [ Ra ] 1.3840 [ Ac ] 1.4553 - [ Th ] 1.5284 [ Pa ] 1.6047 [ U ] 1.6831 [ Np ] 1.7648 [ Pu ] 1.8430 - [ Am ] 1.9358 [ Cm ] 2.0271 [ Bk ] 2.1208 [ Cf ] 2.2102 + _enumeration_defaults.source_id + [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0000 a [ Be ] 0.0000 a + [ B ] 0.0000 a [ C ] 0.0001 a [ N ] 0.0001 a [ O ] 0.0003 a [ F ] 0.0005 a + [ Ne ] 0.0008 a [ Na ] 0.0012 a [ Mg ] 0.0018 a [ Al ] 0.0027 a [ Si ] 0.0038 a + [ P ] 0.0052 a [ S ] 0.0069 a [ Cl ] 0.0091 a [ Ar ] 0.0118 a [ K ] 0.0149 a + [ Ca ] 0.0187 a [ Sc ] 0.0231 a [ Ti ] 0.0284 a [ V ] 0.0344 a [ Cr ] 0.0413 a + [ Mn ] 0.0492 a [ Fe ] 0.0582 a [ Co ] 0.0682 a [ Ni ] 0.0796 a [ Cu ] 0.0922 a + [ Zn ] 0.1063 a [ Ga ] 0.1218 a [ Ge ] 0.1389 a [ As ] 0.1576 a [ Se ] 0.1782 a + [ Br ] 0.2006 a [ Kr ] 0.2251 a [ Rb ] 0.2514 a [ Sr ] 0.2805 a [ Y ] 0.3112 a + [ Zr ] 0.3443 a [ Nb ] 0.3797 a [ Mo ] 0.4177 a [ Tc ] 0.4582 a [ Ru ] 0.5014 a + [ Rh ] 0.5469 a [ Pd ] 0.5955 a [ Ag ] 0.6469 a [ Cd ] 0.7013 a [ In ] 0.7587 a + [ Sn ] 0.8192 a [ Sb ] 0.8830 a [ Te ] 0.9499 a [ I ] 1.0201 a [ Xe ] 1.0938 a + [ Cs ] 1.1714 a [ Ba ] 1.2517 a [ La ] 1.3353 a [ Ce ] 1.4227 a [ Pr ] 1.5136 a + [ Nd ] 1.6077 a [ Pm ] 1.7056 a [ Sm ] 1.8069 a [ Eu ] 1.9120 a [ Gd ] 2.0202 a + [ Tb ] 2.1330 a [ Dy ] 2.2494 a [ Ho ] 2.3711 a [ Er ] 2.4949 a [ Tm ] 2.6240 a + [ Yb ] 2.7538 a [ Lu ] 2.8890 a [ Hf ] 3.0246 a [ Ta ] 3.1610 a [ W ] 0.6433 a + [ Re ] 0.6827 a [ Os ] 0.7238 a [ Ir ] 0.7669 a [ Pt ] 0.8116 a [ Au ] 0.8589 a + [ Hg ] 0.9080 a [ Tl ] 0.9594 a [ Pb ] 1.0127 a [ Bi ] 1.0685 a [ Po ] 1.1266 a + [ At ] 1.1876 a [ Rn ] 1.2504 a [ Fr ] 1.3162 a [ Ra ] 1.3840 a [ Ac ] 1.4553 a + [ Th ] 1.5284 a [ Pa ] 1.6047 a [ U ] 1.6831 a [ Np ] 1.7648 a [ Pu ] 1.8430 a + [ Am ] 1.9358 a [ Cm ] 2.0271 a [ Bk ] 2.1208 a [ Cf ] 2.2102 a save_ From e8e32a7e9152b5c204bfeeb194cbbfb275075e7c Mon Sep 17 00:00:00 2001 From: Matthew Rowles Date: Sun, 19 Jul 2026 22:45:42 +0800 Subject: [PATCH 7/7] remove dup save frame --- templ_enum.cif | 36 ------------------------------------ 1 file changed, 36 deletions(-) diff --git a/templ_enum.cif b/templ_enum.cif index e360945..807bb4d 100644 --- a/templ_enum.cif +++ b/templ_enum.cif @@ -1236,42 +1236,6 @@ save_dispersion_real_ti save_ -save_dispersion_real_ti - - _units.code none - - loop_ - _enumeration_source.id - _enumeration_source.reference - a 'International Tables Vol. C Table 4.2.6.8 3rd ed.' - - loop_ - _enumeration_defaults.index - _enumeration_defaults.value - _enumeration_defaults.source_id - [ H ] 0.0000 a [ D ] 0.0000 a [ He ] 0.0000 a [ Li ] 0.0035 a [ Be ] 0.0117 a - [ B ] 0.0263 a [ C ] 0.0490 a [ N ] 0.0807 a [ O ] 0.1213 a [ F ] 0.1700 a - [ Ne ] 0.2257 a [ Na ] 0.2801 a [ Mg ] 0.3299 a [ Al ] 0.3760 a [ Si ] 0.3921 a - [ P ] 0.3821 a [ S ] 0.3167 a [ Cl ] 0.1832 a [ Ar ] -0.0656 a [ K ] -0.5083 a - [ Ca ] -1.3666 a [ Sc ] -5.4265 a [ Ti ] -2.2250 a [ V ] -1.6269 a [ Cr ] -1.2999 a - [ Mn ] -1.0732 a [ Fe ] -0.8901 a [ Co ] -0.7307 a [ Ni ] -0.5921 a [ Cu ] -0.4430 a - [ Zn ] -0.3524 a [ Ga ] -0.2524 a [ Ge ] -0.1549 a [ As ] -0.0687 a [ Se ] 0.0052 a - [ Br ] 0.0592 a [ Kr ] 0.1009 a [ Rb ] 0.1056 a [ Sr ] 0.1220 a [ Y ] 0.0654 a - [ Zr ] -0.0304 a [ Nb ] -0.1659 a [ Mo ] -0.3487 a [ Tc ] -0.6073 a [ Ru ] -0.9294 a - [ Rh ] -1.3551 a [ Pd ] -1.9086 a [ Ag ] -2.5003 a [ Cd ] -3.5070 a [ In ] -5.1325 a - [ Sn ] -7.5862 a [ Sb ] -9.2145 a [ Te ] -11.6068 a [ I ] -13.9940 a [ Xe ] -9.6593 a - [ Cs ] -8.1342 a [ Ba ] -7.2079 a [ La ] -6.5722 a [ Ce ] -6.0641 a [ Pr ] -5.6727 a - [ Nd ] -5.3510 a [ Pm ] -5.0783 a [ Sm ] -4.8443 a [ Eu ] -4.6288 a [ Gd ] -4.5094 a - [ Tb ] -4.3489 a [ Dy ] -4.1616 a [ Ho ] -4.0280 a [ Er ] -3.9471 a [ Tm ] -3.9079 a - [ Yb ] -3.8890 a [ Lu ] -3.9056 a [ Hf ] -4.0452 a [ Ta ] -4.0905 a [ W ] -4.1530 a - [ Re ] -4.2681 a [ Os ] -4.4183 a [ Ir ] -4.5860 a [ Pt ] -4.8057 a [ Au ] -5.0625 a - [ Hg ] -5.4327 a [ Tl ] -5.8163 a [ Pb ] -6.4779 a [ Bi ] -7.0419 a [ Po ] -7.7195 a - [ At ] -8.5994 a [ Rn ] -10.2749 a [ Fr ] -10.8938 a [ Ra ] -12.3462 a [ Ac ] -12.3496 a - [ Th ] -13.6049 a [ Pa ] -14.4639 a [ U ] -12.3528 a [ Np ] -17.4143 a [ Pu ] -18.0862 a - [ Am ] -19.7042 a [ Cm ] -24.9307 a [ Bk ] -32.8492 a [ Cf ] -23.6520 a - -save_ - save_dispersion_imag_ti _units.code none