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Merged
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Jul 20, 2026
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update _dispersion_real|imag_cu|mo #21

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4ffabe3
update _dispersion_real_cu
rowlesmr Jul 18, 2026
985c6fa
update _dispersion_imag_cu
rowlesmr Jul 18, 2026
81250ab
update _dispersion_real_mo
rowlesmr Jul 18, 2026
7e74116
update _dispersion_imag_mo
rowlesmr Jul 18, 2026
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160 changes: 80 additions & 80 deletions templ_enum.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -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_

Expand All @@ -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_

Expand All @@ -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_

Expand All @@ -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_

Expand Down