1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203
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'dynamical Born effective charge'
3 200
0.100000000000E-01
1 1.32180528062 0.00000000000
2 1.26271786012 0.102412602739
3 1.14476174602 0.103030969731
4 1.08587874599 0.367035793079E-02
5 1.14185434687 -0.905953077722E-01
6 1.24510263316 -0.781438941792E-01
7 1.26776276713 0.295552226099E-01
8 1.15292783491 0.106317163942
9 0.987053614673 0.276590960451E-01
10 0.936250213599 -0.200331471098
11 1.09640471007 -0.424807163286
12 1.39353339791 -0.468212475914
13 1.63230566163 -0.284656665513
14 1.65790680267 -0.816078005627E-02
15 1.48960980242 0.157155096233
16 1.30405463565 0.112090319780
17 1.27881215293 -0.531073036141E-01
18 1.43406439217 -0.142799498161
19 1.61534930943 -0.356455247631E-01
20 1.63539286032 0.201434318446
21 1.44889140408 0.370019435589
22 1.20148579909 0.319688505392
23 1.10498743052 0.896645858408E-01
24 1.24744485049 -0.117357061285
25 1.50812275155 -0.110437748305
26 1.65689611876 0.118712579953
27 1.55412788235 0.381916727452
28 1.27621533984 0.453539394933
29 1.05528557182 0.265650785684
30 1.08357362673 -0.300711821729E-01
31 1.35075129690 -0.187292076633
32 1.65269173113 -0.686778373722E-01
33 1.76072388696 0.245450718803
34 1.60395312011 0.531230278493
35 1.31206979384 0.607222912198
36 1.09225790123 0.470239765981
37 1.05627788275 0.271893995379
38 1.14769637524 0.170651283995
39 1.22076900411 0.198379111355
40 1.18593853720 0.255629872634
41 1.08557539217 0.225956354362
42 1.03804140217 0.933855183656E-01
43 1.11349806278 -0.464943322595E-01
44 1.26385159906 -0.848873828634E-01
45 1.37109614451 -0.745501865323E-02
46 1.36274892551 0.929672276811E-01
47 1.28075068539 0.108182196741
48 1.23807533563 0.198347679491E-01
49 1.30684170219 -0.841765927386E-01
50 1.44722670616 -0.970722722259E-01
51 1.54603463610 0.115662852134E-02
52 1.52729560793 0.122663221114
53 1.42740790936 0.156111509386
54 1.36123752333 0.751162147368E-01
55 1.41085339226 -0.347550763728E-01
56 1.54419826293 -0.581764861636E-01
57 1.64375764536 0.364505195085E-01
58 1.62011201477 0.162171536616
59 1.50228541136 0.193627107951
60 1.41635665949 0.881601979000E-01
61 1.46911922015 -0.677550652591E-01
62 1.64532060606 -0.133901357602
63 1.81693856811 -0.453481674456E-01
64 1.85855430768 0.125810012143
65 1.76201787873 0.235473160092
66 1.64261926367 0.199611499933
67 1.63054510098 0.695618802911E-01
68 1.75013969448 -0.202643111329E-01
69 1.90145706188 0.181193950991E-01
70 1.96089111324 0.143975463302
71 1.90280305944 0.231939854415
72 1.82304755054 0.199025970406
73 1.84055105531 0.889261253244E-01
74 1.97404446209 0.281011630460E-01
75 2.11891141758 0.946793401069E-01
76 2.15247990057 0.231531299913
77 2.06584843127 0.296713591043
78 1.98594377454 0.208816393569
79 2.05444849508 0.424879696750E-01
80 2.27668665534 -0.326171541627E-01
81 2.49791929413 0.760942792856E-01
82 2.55084159777 0.269350127606
83 2.44443638552 0.331075794700
84 2.40017650611 0.148479048763
85 2.66646574444 -0.125880979321
86 3.25677169833 -0.150166269774
87 3.85999900452 0.319395133732
88 4.04554880609 1.17002795905
89 3.62068300508 1.95520451213
90 2.83071683904 2.22258355802
91 2.19623598606 1.88770139059
92 2.09297007431 1.31768358447
93 2.43183376751 1.01804272250
94 2.74517054057 1.17269917405
95 2.64120590048 1.45448511490
96 2.23685043354 1.32114234540
97 2.14557284876 0.581793540748
98 2.95409300389 -0.269973189568
99 4.59184865866 -0.323344417107
100 6.16632022324 1.00983772022
101 6.51216249186 3.36362834175
102 5.10738215636 5.47831214531
103 2.63391704717 6.02734053860
104 0.654792131728 4.64468133821
105 0.543715596694 2.34399831057
106 2.42694518840 0.921055534839
107 4.96302745147 1.70071403938
108 6.19723736910 4.53224980177
109 4.91506961590 7.80220868616
110 1.51536098783 9.49608528032
111 -2.24130596013 8.55580927293
112 -4.42458790115 5.55646452935
113 -4.19475434594 2.23759872407
114 -2.23671852066 0.274111074738
115 -0.117073963704 0.205451991672
116 0.887979584226 1.26687404538
117 0.604720875241 2.14999226490
118 -0.128614001767 2.03719718022
119 -0.275409263927 1.12076709230
120 0.560170040464 0.289888559895
121 1.90224382368 0.331814747612
122 2.87463803723 1.31927601740
123 2.91951577144 2.62835233941
124 2.17717164968 3.48733014021
125 1.28260616178 3.55926262711
126 0.822932406891 3.10477439895
127 0.929214346326 2.66734392133
128 1.29677094451 2.60935624132
129 1.53795479837 2.89360165370
130 1.51663947509 3.24023527428
131 1.38573278701 3.45559579844
132 1.34493928376 3.61335939799
133 1.37855102937 3.93988087151
134 1.22355640267 4.53421053436
135 0.594168320411 5.19046077519
136 -0.536613456271 5.48604416464
137 -1.83639344581 5.06801796819
138 -2.77452067523 3.91572577360
139 -2.92462549651 2.39281268699
140 -2.20441837388 1.06752501312
141 -0.919382511687 0.428589799299
142 0.387281165922 0.656752428078
143 1.18488213843 1.54775083245
144 1.19729733245 2.60266439063
145 0.547650537109 3.25321557732
146 -0.267473766494 3.15271218461
147 -0.611572571949 2.40984403606
148 -0.882652895964E-01 1.60679832248
149 1.13014822319 1.50708007426
150 2.28144235752 2.54984565804
151 2.41980332323 4.43866115342
152 1.06933909423 6.16980779915
153 -1.31327170866 6.60001228895
154 -3.47312575123 5.24622611138
155 -4.11462796759 2.74916470175
156 -2.81753260186 0.579273053498
157 -0.435013591074 0.848931497828E-01
158 1.40523996489 1.51585790162
159 1.42818650083 3.76474242068
160 -0.324114172996 5.10149021368
161 -2.44147055049 4.43745118664
162 -3.12559184769 2.20262871545
163 -1.53783105079 0.140882952914
164 1.47587737024 0.102902132826
165 3.86120060491 2.67893461237
166 3.73860367172 6.67239799966
167 0.717784920727 9.82521532377
168 -3.79916116881 10.2956454231
169 -7.53618894859 7.84341131999
170 -8.81335685983 3.90463756570
171 -7.52966741183 0.558434294997
172 -5.02143692594 -0.828808672310
173 -2.99932155606 -0.325882459650
174 -2.39883206184 0.894523692463
175 -2.94924625137 1.56839488768
176 -3.65210183656 1.22146968907
177 -3.67667896205 0.313183041905
178 -2.94716234515 -0.331732383138
179 -2.03912816873 -0.251740652470
180 -1.58890124910 0.348340546485
181 -1.76342644153 0.881116928297
182 -2.20242521169 0.920427893848
183 -2.40076115187 0.521958717014
184 -2.14593949025 0.945962915542E-01
185 -1.63956930727 0.185742792665E-02
186 -1.25239301952 0.271171605767
187 -1.18112660721 0.640572798542
188 -1.32083196425 0.847236233016
189 -1.43242309840 0.862495582800
190 -1.40816343378 0.864625165251
191 -1.36955449686 1.00698571776
192 -1.51467717521 1.22801111154
193 -1.87918364273 1.29406347008
194 -2.25426815211 1.03288048729
195 -2.35038744240 0.529578237662
196 -2.05913021444 0.904882344658E-01
197 -1.56913484906 -0.341426020196E-02
198 -1.22253066400 0.264910792315
199 -1.23370414943 0.632825179047
200 -1.51698023852 0.781344072784
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