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Update atomic masses in share/pseudopotentials/elements

Merged Update atomic masses in share/pseudopotentials/elements
53-update-atomic-masses-in-share-pseudopotentials-elements into develop
Merged Micael Oliveira requested to merge 53-update-atomic-masses-in-share-pseudopotentials-elements into develop
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share/pseudopotentials/elements.dat
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@@ -2,122 +2,122 @@
#van der Waals radii from : Alvarez S., Dalton Trans., 2013, 42, 8617-8636
#symbol z mass vdw radius [b]
H 1 1.00784 2.267671
D 1 2.01410178 2.267671
T 1 3.0160492 2.267671
He 2 4.0026022 2.702308
D 1 2.01410177812 2.267671
T 1 3.0160492779 2.267671
He 2 4.002602 2.702308
Li 3 6.938 4.006219
Be 4 9.01218315 3.741657
Be 4 9.0121831 3.741657
B 5 10.806 3.609377
C 6 12.0096 3.344815
N 7 14.00643 3.136945
O 8 15.99903 2.834589
F 9 18.9984031636 2.759000
Ne 10 20.17976 2.985767
Na 11 22.989769282 4.724315
F 9 18.998403163 2.759000
Ne 10 20.1797 2.985767
Na 11 22.98976928 4.724315
Mg 12 24.304 4.743212
Al 13 26.98153857 4.251883
Al 13 26.9815385 4.251883
Si 14 28.084 4.138500
P 15 30.9737619985 3.590479
P 15 30.973761998 3.590479
S 16 32.059 3.571582
Cl 17 35.446 3.439301
Ar 18 39.9481 3.458199
K 19 39.09831 5.158952
Ca 20 40.0784 4.951082
Sc 21 44.9559085 4.875493
Ti 22 47.8671 4.648726
V 23 50.94151 4.573137
Cr 24 51.99616 4.629829
Mn 25 54.9380443 4.629829
Fe 26 55.8452 4.610931
Co 27 58.9331944 4.535342
Ni 28 58.69344 4.535342
Cu 29 63.5463 4.497548
Zn 30 65.382 4.516445
Ga 31 69.7231 4.384164
Ge 32 72.6308 4.327473
As 33 74.9215956 3.552685
Se 34 78.9718 3.439301
Ar 18 39.948 3.458199
K 19 39.0983 5.158952
Ca 20 40.078 4.951082
Sc 21 44.955908 4.875493
Ti 22 47.867 4.648726
V 23 50.9415 4.573137
Cr 24 51.9961 4.629829
Mn 25 54.938044 4.629829
Fe 26 55.845 4.610931
Co 27 58.933194 4.535342
Ni 28 58.6934 4.535342
Cu 29 63.546 4.497548
Zn 30 65.38 4.516445
Ga 31 69.723 4.384164
Ge 32 72.630 4.327473
As 33 74.921595 3.552685
Se 34 78.971 3.439301
Br 35 79.901 3.514890
Kr 36 83.7982 4.251883
Rb 37 85.46783 6.066020
Sr 38 87.621 5.366822
Y 39 88.905842 5.196746
Zr 40 91.2242 4.762109
Nb 41 92.906372 4.837699
Mo 42 95.951 4.629829
Kr 36 83.798 4.251883
Rb 37 85.4678 6.066020
Sr 38 87.62 5.366822
Y 39 88.90584 5.196746
Zr 40 91.224 4.762109
Nb 41 92.90637 4.837699
Mo 42 95.95 4.629829
Tc 43 98 4.610931
Ru 44 101.072 4.648726
Rh 45 102.905502 4.610931
Pd 46 106.421 4.062911
Ag 47 107.86822 4.781007
Cd 48 112.4144 4.705418
In 49 114.8181 4.592034
Sn 50 118.7107 4.573137
Sb 51 121.7601 4.667623
Te 52 127.603 3.760555
I 53 126.904473 3.855041
Xe 54 131.2936 3.892836
Cs 55 132.905451966 6.576246
Ba 56 137.3277 5.725870
La 57 138.905477 5.631383
Ce 58 140.1161 5.442411
Pr 59 140.907662 5.518000
Nd 60 144.2423 5.574692
Ru 44 101.07 4.648726
Rh 45 102.90550 4.610931
Pd 46 106.42 4.062911
Ag 47 107.8682 4.781007
Cd 48 112.414 4.705418
In 49 114.818 4.592034
Sn 50 118.710 4.573137
Sb 51 121.760 4.667623
Te 52 127.60 3.760555
I 53 126.90447 3.855041
Xe 54 131.293 3.892836
Cs 55 132.90545196 6.576246
Ba 56 137.327 5.725870
La 57 138.90547 5.631383
Ce 58 140.116 5.442411
Pr 59 140.90766 5.518000
Nd 60 144.242 5.574692
Pm 61 145 -1.
Sm 62 150.362 5.480205
Eu 63 151.9641 5.423514
Gd 64 157.253 5.347925
Tb 65 158.925352 5.272336
Dy 66 162.5001 5.423514
Ho 67 164.930332 5.310130
Er 68 167.2593 5.347925
Tm 69 168.934222 5.272336
Yb 70 173.0545 5.291233
Lu 71 174.96681 5.177849
Hf 72 178.492 4.969979
Ta 73 180.947882 4.781007
W 74 183.841 4.856596
Re 75 186.2071 4.705418
Os 76 190.233 4.686520
Ir 77 192.2173 4.554240
Pt 78 195.0849 4.327473
Au 79 196.9665695 4.384164
Hg 80 200.5923 4.629829
Sm 62 150.36 5.480205
Eu 63 151.964 5.423514
Gd 64 157.25 5.347925
Tb 65 158.92535 5.272336
Dy 66 162.500 5.423514
Ho 67 164.93033 5.310130
Er 68 167.259 5.347925
Tm 69 168.93422 5.272336
Yb 70 173.054 5.291233
Lu 71 174.9668 5.177849
Hf 72 178.49 4.969979
Ta 73 180.94788 4.781007
W 74 183.84 4.856596
Re 75 186.207 4.705418
Os 76 190.23 4.686520
Ir 77 192.217 4.554240
Pt 78 195.084 4.327473
Au 79 196.966569 4.384164
Hg 80 200.592 4.629829
Tl 81 204.382 4.667623
Pb 82 207.21 4.913288
Bi 83 208.980401 4.799904
Pb 82 207.2 4.913288
Bi 83 208.98040 4.799904
Po 84 209 -1.
At 85 210 -1.
Rn 86 222 -1.
Fr 87 223 -1.
Ra 88 226 -1.
Ac 89 227 5.291233
Th 90 232.03774 5.536897
Pa 91 231.035882 5.442411
U 92 238.028913 5.121157
Th 90 232.0377 5.536897
Pa 91 231.03588 5.442411
U 92 238.02891 5.121157
Np 93 237 5.329027
Pu 94 244 5.310130
Am 95 243 -1
Cm 96 247 -1
Bk 97 247 -1
Cf 98 251 -1
Es 99 252 -1
Fm 100 257 -1
Md 101 258 -1
No 102 259 -1
Lr 103 255 -1
Rf 104 267 -1
Db 105 268 -1
Sg 106 269 -1
Bh 107 270 -1
Hs 108 270 -1
Mt 109 278 -1
Ds 110 281 -1
Rg 111 282 -1
Cn 112 285 -1
Nh 113 286 -1
Fl 114 289 -1
Mc 115 290 -1
Lv 116 293 -1
Ts 117 294 -1
Og 118 294 -1
Am 95 243 -1
Cm 96 247 -1
Bk 97 247 -1
Cf 98 251 -1
Es 99 252 -1
Fm 100 257 -1
Md 101 258 -1
No 102 259 -1
Lr 103 255 -1
Rf 104 267 -1
Db 105 268 -1
Sg 106 269 -1
Bh 107 270 -1
Hs 108 270 -1
Mt 109 278 -1
Ds 110 281 -1
Rg 111 282 -1
Cn 112 285 -1
Nh 113 286 -1
Fl 114 289 -1
Mc 115 290 -1
Lv 116 293 -1
Ts 117 294 -1
Og 118 294 -1