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Added Trail-Needs pseudopotentials

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This commit is contained in:
Anthony Scemama 2016-04-03 17:08:34 +02:00
parent 7587b2bff9
commit 1754dfaca7
2 changed files with 1288 additions and 0 deletions
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data/pseudo/tn_df Normal file
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H GEN 0 2
6
1.00000000 1 34.44662515
-0.89096601 2 40.13885591
-4.35250792 2 24.66307521
-11.58011743 2 20.49225491
12.58011743 2 30.23909011
34.44662515 3 22.28419700
6
-262.22422461 2 17.87367530
258.22981252 2 28.75598991
5613.63467960 2 19.10096571
-4192.30569417 2 18.88256059
-1341.04802395 2 20.95302325
-79.28421640 2 34.10653707
6
-199.48848662 2 37.85954681
197.31066276 2 28.79454664
4870247.22276531 2 40.22839783
-5277181.77014563 2 40.34690459
-196566.81095176 2 39.13989706
603502.35555458 2 40.91315002
He GEN 0 2
6
2.00000000 1 22.64777484
-0.00700692 2 23.54196640
-8.90169316 2 18.71556903
113.56926776 2 15.15150658
-112.56926776 2 13.80465850
45.29554968 3 12.54192267
6
747.63794984 2 13.33611411
-753.70091072 2 23.45392111
-397.08293819 2 12.23651194
10.35341837 2 14.87987639
-1430.53848568 2 18.32138342
1818.26602949 2 21.24054054
6
305.67933642 2 21.32319132
-307.98355807 2 12.22370696
5957.66379729 2 14.11720170
-6099.62872267 2 14.41269814
523.59639310 2 17.66028106
-380.63505659 2 21.52626637
Li GEN 2 2
6
1.00000000 1 0.78732101
-2.23999912 2 0.79224763
0.10376190 2 1.79622268
4.27489122 2 1.83637465
-3.27489122 2 1.91213904
0.78732101 3 0.79291624
6
256.80790655 2 1.78312879
-255.81956741 2 0.95553059
90.30361668 2 0.87617279
272.13155048 2 1.09621549
-180.73373018 2 1.43900642
-180.70146573 2 1.83085147
6
-4.80714862 2 1.53942961
3.36281864 2 0.84742021
-305.38012622 2 0.78976831
-509.40184487 2 0.98031681
436.16121675 2 0.81548364
379.61797456 2 1.02582853
Be GEN 2 2
6
2.00000000 1 1.20639978
-5.40313229 2 1.18425537
1.72394027 2 2.81826911
2.83884922 2 2.37513515
-1.83884922 2 2.82920954
2.41279956 3 1.18219335
6
-1045.63679908 2 2.59240356
1047.85482764 2 1.41685787
-1899.15859219 2 1.48536566
1398.06780686 2 1.70076501
-696.13481389 2 2.03898674
1198.22571139 2 2.57766211
6
630.90931326 2 1.84421403
-632.78437074 2 1.13419132
441.35012255 2 1.13393716
435.97021325 2 1.22419150
-353.63284449 2 1.39760436
-522.69065435 2 1.88595068
B GEN 2 2
6
3.00000000 1 2.72292969
-11.78419674 2 2.41356794
5.22993640 2 4.60628004
0.42834165 2 3.81569642
0.57165835 2 4.75281449
8.16878907 3 2.42655010
6
-260.26050710 2 2.55536939
265.37594882 2 4.54575013
76.89512909 2 2.14992133
-57.25691791 2 2.71845869
4293.37943873 2 3.54567059
-4312.01708538 2 3.65811356
6
236.98381086 2 3.86703012
-239.59777090 2 2.15409783
4347.09682018 2 2.51320631
-4637.07702775 2 2.58243237
786.10765740 2 3.15459528
-495.13181880 2 3.69673537
C GEN 2 2
6
4.00000000 1 6.85914037
-69.31783111 2 7.66877502
58.73619595 2 8.89164866
-5.11066199 2 4.63398124
6.11066199 2 5.40104250
27.43656147 3 6.79273179
6
430.61454744 2 8.62389774
-421.35054055 2 5.03244470
-33212.40034531 2 6.89861917
44.12655159 2 3.96628687
96.39927700 2 5.01313881
33072.87650778 2 6.85964729
6
-104389.58452246 2 4.75057662
104386.03365951 2 8.95366858
690570.92310077 2 7.84605551
105067.78650436 2 4.75435948
-142604.06718444 2 8.80450514
-653033.64724842 2 7.81116996
N GEN 2 2
6
5.00000000 1 11.01983025
-747.65378590 2 7.70260962
731.28815439 2 7.83791198
-3.54162255 2 8.41784728
4.54162255 2 12.53426384
55.09915125 3 6.76845507
6
189.29450948 2 10.95064006
-174.81483163 2 7.48980682
148422.74289741 2 6.18035270
-167161.90534269 2 6.21695388
34280.43140051 2 6.81408633
-15540.26812247 2 7.23413705
6
-5338.70218681 2 6.15987128
5334.35386770 2 7.49726635
-1839.21100223 2 8.80963870
16010.85000728 2 6.52067091
-16722.95522386 2 6.97790252
2552.31199840 2 8.37871646
O GEN 2 2
6
6.00000000 1 8.86932353
-28.04199287 2 6.05326172
11.15704031 2 5.51480979
180.82432510 2 10.77878397
-179.82432510 2 10.23693413
53.21594115 3 7.90462675
6
-9212.20980516 2 7.28893859
9226.86567950 2 6.05971190
58203.26727502 2 10.83143357
-5120.48607364 2 5.75281092
-93321.50266843 2 10.51155711
40239.72318888 2 9.72227746
6
10001.55649464 2 7.43321349
-10012.86801601 2 5.85047476
8554.95973537 2 5.79011164
-20342.33136146 2 8.08750969
11739.44079236 2 8.43229920
48.92837040 2 4.71055456
F GEN 2 2
6
7.00000000 1 16.52048840
-10.46754024 2 13.26693551
-11.21567917 2 18.77563836
-32.41582195 2 10.96778594
33.41582195 2 21.09729680
115.64341877 3 13.46927525
6
1201.43391413 2 19.92490215
-1182.60889584 2 11.77163137
-8770.99026936 2 12.30043337
5336.21358848 2 11.63810105
8729.77565724 2 14.12189391
-5293.99672165 2 16.53091209
6
92.58757506 2 8.66992000
-108.46085404 2 9.40009036
-319.30686222 2 9.08633595
524.57586653 2 9.90194004
-443.63347077 2 13.57164540
239.36118945 2 16.47995554
Ne GEN 2 2
6
8.00000000 1 21.64664513
1794.02959527 2 14.45731213
-1828.03241002 2 14.11697591
23.90491418 2 14.10774236
-22.90491418 2 20.42359560
173.17316107 3 11.93940404
6
-5911.13460210 2 12.24993716
5941.26076308 2 20.24332306
2840.09993994 2 12.20646543
1742.40556167 2 11.50431394
8834.09207695 2 16.82066882
-13415.59681607 2 18.72208419
6
53626.32637171 2 20.56468824
-53639.90888359 2 19.92390926
-576.65341012 2 13.02834964
1907.80575476 2 15.43385134
5623.71426075 2 18.06950435
-6953.86800222 2 22.66963993
K GEN 18 2
6
1.00000000 1 0.50008727
1416.76952428 2 0.63134777
-1419.89095139 2 0.60241926
-302.74307268 2 0.68724573
303.74307268 2 0.55624069
0.50008727 3 0.50008691
6
-854959.33457742 2 0.55297829
854960.96236303 2 0.59508099
-2735051.37932036 2 0.55136787
-797902.82136562 2 0.59254779
-90621.33409241 2 0.60683509
3623576.53510235 2 0.55188848
6
5366450.44923246 2 0.56834617
-5366449.39460951 2 0.57395202
506392.75510780 2 0.65188562
1065012.45735119 2 0.60395254
-764583.36396565 2 0.55451976
-806820.84832728 2 0.64359720
Ca GEN 18 2
6
2.00000000 1 0.74758765
308735.40641498 2 0.72269274
-308740.90975833 2 0.72197603
7202.81432103 2 0.70435779
-7201.81432103 2 0.73462875
1.49517531 3 0.98521314
6
3358.40551562 2 0.85820603
-3354.33378202 2 0.50055931
645.82930380 2 0.77593512
-4032.30085432 2 0.85197466
3315.68514964 2 0.50005881
71.78714429 2 1.01826143
6
3797.10880911 2 0.54666026
-3794.15970380 2 0.55760964
1988.78457523 2 0.66771019
13912.48066729 2 0.71662858
-408.96685813 2 0.50701325
-15491.29677996 2 0.71335086
Sc GEN 18 2
6
3.00000000 1 6.99258598
-124.50237230 2 4.24128187
97.21802227 2 1.68870852
-87.09390293 2 1.51321231
88.09390293 2 5.62659050
20.97775795 3 2.67617421
6
375.73920548 2 5.45654024
-350.54708476 2 5.82486421
-11.58800164 2 0.51173797
12.31935173 2 0.56805032
20.80334597 2 0.78399590
-20.53480959 2 1.25273408
6
6092.78689761 2 1.30970450
-6068.65474455 2 6.97688197
6074.16548241 2 6.96312742
-2.71306889 2 0.50000000
562.44223581 2 1.09627007
-6632.89448781 2 1.28901234
Ti GEN 18 2
6
4.00000000 1 4.58962911
29.78882355 2 12.99080675
-64.03604684 2 6.47044482
4.09908827 2 7.32890448
-3.09908827 2 0.86508310
18.35851644 3 11.66884823
6
204.54741131 2 6.98984163
-173.26765359 2 1.14387234
-179.62280834 2 7.98041969
81.98571631 2 1.30274954
-105.23530836 2 0.79373704
203.87378660 2 0.87617820
6
47.21398743 2 4.46327869
-17.03315162 2 12.03758238
-1.80345968 2 1.82986618
-67.65022794 2 0.85432599
83.23157126 2 0.75234069
-12.77614240 2 0.56466795
V GEN 18 2
6
5.00000000 1 4.80344323
22.35774108 2 18.78787979
-64.07198704 2 7.13216682
4.33388926 2 9.27213879
-3.33388926 2 0.97989891
24.01721615 3 16.08839186
6
180.61077610 2 8.25076842
-142.94184574 2 0.97905818
-150.64642751 2 9.92043295
-6.71407277 2 0.62363714
176.09329684 2 0.95148528
-17.73131270 2 1.07801133
6
57.45110361 2 5.32960287
-20.81111514 2 14.24980571
-8.29286428 2 1.85925508
-5.73287020 2 0.58593750
29.10022105 2 0.79878530
-14.07269455 2 1.00225258
Cr GEN 18 2
6
6.00000000 1 12.84308988
-3.09604991 2 0.99382054
-44.89504234 2 7.58819115
-170.55613293 2 14.51774012
171.55613293 2 16.43682827
77.05853926 3 12.82491986
6
-18202.34922306 2 1.98782159
18244.42867028 2 31.32646602
30868.09979612 2 30.37846452
17868.98085600 2 1.97809129
-49114.96837018 2 30.73273877
378.88775116 2 2.67913288
6
29.20236180 2 19.25203633
12.37319603 2 0.97567458
4072.48148684 2 17.43196546
-17623.52674725 2 16.30880219
0.00000000 2 1.00000000
13552.04578438 2 15.92770430
Mn GEN 18 2
6
7.00000000 1 15.05016398
76.06668034 2 15.84783194
-134.18719488 2 9.80426007
5.15310013 2 22.40715541
-4.15310013 2 1.28870598
105.35114786 3 9.24698903
6
5.29793560 2 36.81344701
46.23395617 2 10.22325416
-60.32817992 2 19.40077237
47.36691946 2 10.31192728
-593.48022661 2 0.82035751
607.44155846 2 0.82499832
6
43.56050065 2 39.11191097
6.67450664 2 5.89010993
273.74198710 2 12.39309544
-27.45450618 2 46.10455298
-256.40166892 2 15.13448958
11.11513392 2 0.96513012
Fe GEN 18 2
6
8.00000000 1 15.22430826
44.74166498 2 23.61492800
-111.48295214 2 10.92989564
4.87905385 2 34.25190536
-3.87905385 2 1.33822720
121.79446608 3 12.33553803
6
-19.50464924 2 30.77395752
78.13974335 2 10.21396062
-93.51149367 2 7.16717891
-5331.00729306 2 2.86167947
2973.12062964 2 2.65030718
2452.39961633 2 3.20024669
6
24692.89537881 2 35.68878072
-24635.37117467 2 1.90446408
67.20321584 2 9.50100295
-24719.85685234 2 35.67756831
155.45498669 2 2.48480944
24498.19947049 2 1.90126047
Co GEN 18 2
6
9.00000000 1 16.99448342
49.13807967 2 27.18614115
-125.28324533 2 12.21218102
5.11388765 2 39.14513799
-4.11388765 2 1.47717612
152.95035078 3 13.67966454
6
-14.42629264 2 42.14707531
80.80701231 2 9.38147677
-241.37463154 2 5.80599555
-2375.49390008 2 3.20236619
1470.87516654 2 3.85735739
1146.99509265 2 2.77670509
6
136.98013925 2 35.88691706
-71.59603354 2 2.32679268
69.29537053 2 14.47120857
-182.97334302 2 33.48566094
53.73921710 2 5.03596368
60.93980797 2 1.71252673
Ni GEN 18 2
6
10.00000000 1 22.08639324
-144.93688782 2 14.51813938
58.56151708 2 31.72005545
5.46467869 2 46.47610840
-4.46467869 2 1.64348434
220.86393239 3 17.23929992
6
-1037.96291767 2 23.63013626
1112.68285967 2 22.54579447
-202.88667032 2 10.67846148
-1992.46747856 2 2.78611652
261.70081349 2 7.26891690
1934.65478930 2 2.71695433
6
-53.30731307 2 26.78098186
127.09013633 2 3.54449677
-4806.85555998 2 9.97427088
4887.04372410 2 10.06368893
-212.17359382 2 2.46160888
132.98697057 2 1.97486742
Cu GEN 18 2
6
11.00000000 1 2.82733696
-34.48196386 2 1.92614044
-60.25585479 2 16.36117816
95.74606505 2 26.07073787
-94.74606505 2 15.23964803
31.10070652 3 2.17204001
6
-45.62927216 2 31.69953680
125.91417027 2 1.14930323
-14.54702824 2 1.62190112
4.20903863 2 5.04037704
108.15433753 2 13.02666762
-96.81611101 2 1.08245080
6
95.22440516 2 11.30741812
-15.05535618 2 0.88219501
50.51809351 2 1.10244974
-44.11033096 2 1.38963093
24.77977412 2 1.74927941
-30.18619193 2 36.48037929
Zn GEN 18 2
6
12.00000000 1 31.07239014
-200.01988966 2 17.28158695
92.10229536 2 34.39655496
5.98135501 2 49.89939973
-4.98135501 2 1.96865590
372.86868168 3 19.34259724
6
-36.14038802 2 38.52109994
128.37782465 2 12.00212013
-1.61496737 2 1.07625274
-1.83786181 2 49.67118376
65.46563590 2 2.17772473
-61.01291439 2 3.24812913
6
-65.64354860 2 18.09701361
156.02859885 2 36.00255883
172.20201747 2 14.96596000
-192.17040837 2 36.71242576
4.39165632 2 5.39429237
16.57829500 2 1.49031308
Ga GEN 28 2
6
3.00000000 1 1.13608798
164.07678897 2 1.26217688
-167.28328999 2 1.14858151
-669.79177234 2 1.15353581
670.79177234 2 1.12952095
3.40826394 3 1.10744970
6
2326.37321481 2 0.75031475
-2323.38047364 2 0.75000124
386.83516033 2 2.39556890
3373.92258044 2 1.92296729
-3444.97340674 2 2.01243025
-314.78429931 2 1.54022372
6
-49.00749762 2 0.97248539
49.23559677 2 1.12030491
13.15736344 2 1.17799318
125.85888665 2 1.43966818
-194.32447492 2 1.61975153
56.31063114 2 1.96345236
Ge GEN 28 2
6
4.00000000 1 1.37803409
19.62241898 2 1.39153725
-23.72148814 2 1.27769848
2.49161805 2 1.59279926
-1.49161805 2 0.64699203
5.51213636 3 0.92923210
6
-2.74466220 2 0.87224298
6.62035166 2 1.17293014
-2420.40847648 2 1.99495027
-82306.43955717 2 2.42954180
6740.23721390 2 2.16484262
77987.61073589 2 2.43883104
6
-2107.38453991 2 1.16911036
2108.21076604 2 1.46731756
1481.43044167 2 1.13494844
-5605.67944848 2 1.57427397
1698.46708565 2 1.69705377
2426.78290985 2 1.49642085
As GEN 28 2
6
5.00000000 1 1.43022249
-9.34297986 2 1.49610460
4.21498088 2 6.47107540
10.09813510 2 3.25241162
-9.09813510 2 5.07144325
7.15111245 3 1.33657021
6
13218.94379269 2 1.93743539
-13214.39886844 2 1.06114866
-12968.43207956 2 1.94924972
13915.97822491 2 1.06566409
-954.00698285 2 1.23265097
7.46088753 2 4.89271387
6
1464.46500602 2 1.99905491
-1463.07044815 2 1.47578217
368.93680276 2 1.30626554
-20015.22902646 2 1.76510607
-4931.41969774 2 1.62454622
24578.71284776 2 1.71245824
Se GEN 28 2
6
6.00000000 1 1.51096144
18985.66456772 2 2.92355341
-18994.15945825 2 2.92032845
-67662.27071451 2 3.11248219
67663.27071451 2 3.11189793
9.06576863 3 1.65761092
6
9.98441274 2 1.51889669
-2.50844675 2 1.97738476
-180236.05319146 2 2.70806322
388717.66809223 2 2.76186155
-395809.31847294 2 2.85646715
187328.70401255 2 2.90992434
6
-0.64003892 2 1.60286011
4.75615253 2 1.39335643
-1221.08696720 2 2.09669307
-10412.15615824 2 2.41527013
11345.50935270 2 2.36453165
288.73492615 2 3.03391531
Br GEN 28 2
6
7.00000000 1 1.41289916
-7.52651514 2 1.15658370
-0.55005317 2 2.42725255
32.50767838 2 2.88316202
-31.50767838 2 2.65601102
9.89029412 3 1.40346702
6
28526.73706896 2 2.34791729
-28520.73498833 2 2.45113975
-99003.29767895 2 2.50553756
749850.19071550 2 2.81179865
-1128475.81390516 2 2.78141408
477629.92118992 2 2.68265676
6
17.76908748 2 1.31119911
-15.01578842 2 1.60289186
-18723.09651802 2 2.55330648
-655.15159005 2 2.02749820
16349.83148583 2 2.49321553
3029.41777740 2 2.76331597
Kr GEN 28 2
6
8.00000000 1 8.52108317
-122698.81335772 2 3.24264497
122687.31930993 2 3.40822193
-118092.31104849 2 3.40804203
118093.31104849 2 3.23631062
68.16866536 3 4.68396906
6
-494.70169718 2 5.76331362
503.25343741 2 2.73098609
-367021.57369848 2 3.66759371
-1529686.47073208 2 3.83008505
1834642.13235417 2 3.78655002
62066.91317383 2 4.17980892
6
-73.83484449 2 5.20603747
79.00632901 2 4.70236432
1062.70264892 2 4.15470411
-40873.21549348 2 3.08586486
43280.45283221 2 3.10363880
-3468.93856436 2 3.63224008

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@ -0,0 +1,644 @@
H GEN 0 2
6
1.00000000 1 33.97261756
-5.73227574 2 41.31028903
-0.09126064 2 25.25940941
-20.89980944 2 22.55290552
21.89980945 2 32.44131356
33.97261756 3 21.12884239
6
-792.10375913 2 18.05333002
788.69064150 2 28.72271273
243.76232429 2 17.34000000
1971.45741618 2 20.31094085
-1795.56663560 2 22.08154655
-418.65661775 2 30.98799599
6
20.17177614 2 43.35000000
-21.74798121 2 30.58059209
81.48044293 2 43.35000000
-250.69197995 2 42.07548166
88.72115024 2 36.90496619
81.48044293 2 43.35000000
He GEN 0 2
6
2.00000000 1 20.98762121
-33.61186426 2 22.14709418
24.51669349 2 23.61790706
130.14113834 2 15.38761786
-129.14113834 2 14.22621787
41.97524242 3 12.59257273
6
1056.41263785 2 13.17618363
-1062.28560366 2 23.62254131
-463.87351954 2 12.04168890
-676.20404915 2 15.14280380
-595.21618656 2 19.81607243
1736.29130578 2 22.34342328
6
428.21432838 2 21.71652417
-430.31401911 2 12.32378638
7327.65357096 2 14.04426129
-7501.20178041 2 14.34477832
827.37705616 2 17.58948890
-652.83515208 2 21.22706329
Li GEN 2 2
6
1.00000000 1 0.78732101
-2.23995793 2 0.79224763
0.10336496 2 1.79622268
4.26591073 2 1.83637465
-3.26591073 2 1.91213904
0.78732101 3 0.79291624
6
256.06005883 2 1.78312879
-255.07112703 2 0.95553059
89.99417499 2 0.87617279
271.48958394 2 1.09621549
-180.35430387 2 1.43900642
-180.12948429 2 1.83085147
6
-6.15265886 2 1.51120608
4.70876577 2 0.76936375
-145.31681550 2 0.76874061
-238.21930857 2 0.99080928
219.67347903 2 0.80457655
164.85986038 2 1.07164892
Be GEN 2 2
6
2.00000000 1 1.20639978
-5.40210132 2 1.18425537
1.72285109 2 2.81826911
2.83477794 2 2.37513515
-1.83477794 2 2.82920954
2.41279956 3 1.18219335
6
-1045.56923435 2 2.59240549
1047.78889524 2 1.41686040
-1899.02207714 2 1.48536195
1398.02036098 2 1.70076266
-696.17508584 2 2.03898393
1198.17691383 2 2.57766021
6
630.77503458 2 1.84421403
-632.64959849 2 1.13419132
441.30858401 2 1.13393716
435.76647651 2 1.22419150
-353.48689426 2 1.39760436
-522.59133089 2 1.88595068
B GEN 2 2
6
3.00000000 1 2.72292969
-11.77602579 2 2.41356794
5.22133296 2 4.60628004
0.40709712 2 3.81569642
0.59290288 2 4.75281449
8.16878906 3 2.42655010
6
-259.65579181 2 2.54943794
264.77623108 2 4.54559309
79.19161122 2 2.15270531
-59.67150303 2 2.71820746
4276.39654293 2 3.54458188
-4294.91608677 2 3.65732479
6
236.40878048 2 3.85965228
-239.02058908 2 2.15130911
4065.68265375 2 2.50786619
-4354.92616892 2 2.58144728
782.08428825 2 3.14947869
-491.84514677 2 3.69136935
C GEN 2 2
6
4.00000000 1 6.85924392
-68.83281650 2 7.67473342
58.31001518 2 8.89832626
-5.23010100 2 4.63334409
6.23010100 2 5.40036758
27.43697568 3 6.78357071
6
15927.37261280 2 7.83879438
-15918.16480090 2 5.19308059
2266.75441213 2 7.53204263
199.75030501 2 9.76960112
15915.92435302 2 5.19521204
-18381.42723477 2 7.82847044
6
-153360.42295057 2 4.77965478
153356.81223147 2 7.75552602
-369415.66050006 2 7.39994991
152547.92039307 2 4.77641318
-50035.07991665 2 8.01352516
266903.80850142 2 7.30461659
N GEN 2 2
6
5.00000000 1 11.01983025
-745.67280403 2 7.70260962
729.30210222 2 7.83791198
-3.61639106 2 8.41784728
4.61639106 2 12.53426384
55.09915126 3 6.76845507
6
190.73305357 2 10.95092720
-176.25003778 2 7.48977970
138618.50426238 2 6.17989888
-156031.83911197 2 6.21713643
33624.66842989 2 6.84042808
-16210.33273520 2 7.23938652
6
-6963.78021671 2 6.00000000
6959.42174113 2 6.82157159
-1881.92821431 2 8.95497565
13576.39988827 2 6.21477468
-14307.35309373 2 6.69426410
2613.87687182 2 8.63240466
O GEN 2 2
6
6.00000000 1 8.86965578
-28.03502457 2 6.05347085
11.15565054 2 5.51487970
180.73182495 2 10.77996678
-179.73182495 2 10.23800841
53.21793471 3 7.90307811
6
-9301.89903913 2 7.28355994
9316.57793048 2 6.06026884
59864.04331135 2 10.82203807
-5153.55178109 2 5.75221581
-94673.29831259 2 10.51025188
39963.80850689 2 9.71187643
6
1682.75815189 2 6.93414347
-1694.05800561 2 5.70161443
848.47217112 2 5.90927487
-8787.11179775 2 8.69956320
7632.94108771 2 8.89513889
306.69604455 2 4.97067782
F GEN 2 2
6
7.00000000 1 16.52363418
-6.34751135 2 13.25777643
-15.15415075 2 18.76649923
-34.29784879 2 10.97564997
35.29784879 2 21.10568925
115.66543928 3 13.45706123
6
3851.10542697 2 18.85020393
-3832.40250429 2 12.48878559
-237433.87385812 2 13.23599298
4380.91891820 2 11.79852686
240164.95590264 2 13.28196243
-7110.99868861 2 17.38283172
6
-154.12048513 2 8.59949907
138.11297468 2 9.44224375
90.42851925 2 8.92886754
24.83173716 2 10.18592724
-424.59591732 2 14.47166344
310.33244840 2 16.45175456
Ne GEN 2 2
6
8.00000000 1 21.65168713
1792.30188007 2 14.45374325
-1826.14661180 2 14.11313946
24.26469360 2 14.10779016
-23.26469360 2 20.42281751
173.21349705 3 11.94458523
6
-3233.03788910 2 12.39056574
3263.09949012 2 20.60119535
1065.47298248 2 11.30677784
846.05067282 2 12.27737462
-34052.05079344 2 17.82669542
32141.52790433 2 17.34318949
6
64989.42116117 2 20.31242587
-65003.08394100 2 20.05277414
-486.55828399 2 12.87396775
2895.04182579 2 15.84533388
-261.91821074 2 19.42277681
-2145.56672184 2 23.82700477
K GEN 18 2
6
1.00000000 1 0.68724959
7665.13435390 2 0.62381187
-7668.26785841 2 0.59278246
-3877.60874288 2 0.63961163
3878.60874288 2 0.57860350
0.68724959 3 0.50008691
6
477943.00813868 2 0.60446875
-477941.36080643 2 0.55281419
-533027.54468668 2 0.57763214
644866.44840953 2 0.56624742
-347063.87255621 2 0.60823749
235225.96911606 2 0.54903924
6
5177368.01138896 2 0.56835236
-5177366.94506877 2 0.57395949
479730.23987439 2 0.65183506
1027151.48932830 2 0.60393420
-737636.25038898 2 0.55451546
-769244.47868615 2 0.64345811
Ca GEN 18 2
6
2.00000000 1 1.02097432
-10036.20006734 2 0.76570985
10030.67757963 2 0.83608195
-8136.00883920 2 0.84362927
8137.00883920 2 0.75729596
2.04194863 3 0.94514267
6
-34706.02643508 2 0.85912364
34710.12533681 2 0.50000000
860.68953329 2 0.79227941
33806.87817612 2 0.85997136
-34747.30927870 2 0.50004940
80.74228959 2 1.01833438
6
514.89542915 2 0.50045897
-511.93073005 2 0.57886998
-1374495660.24999190 2 0.50000000
687246875.87136328 2 0.50000000
595.96081232 2 0.56402502
687248189.41960287 2 0.50000000
Sc GEN 18 2
6
3.00000000 1 8.57059896
39.59298139 2 7.59719947
-67.37349200 2 5.06179469
3.54689568 2 11.85222547
-2.54689568 2 0.70815643
25.71179688 3 5.04858060
6
414.99811890 2 5.58945823
-389.30527335 2 5.93611719
8.74915776 2 0.56803113
-23.92388226 2 0.60868170
42.12589000 2 0.76957270
-25.95178014 2 1.21300456
6
87.05758924 2 1.12946939
-62.19670511 2 8.56362761
66.37833241 2 7.27494713
16.41391965 2 0.74327556
43.70031508 2 2.03252459
-125.49197853 2 1.19227023
Ti GEN 18 2
6
4.00000000 1 4.77516915
28.34758957 2 10.86929502
-63.21363466 2 5.37319310
5.17935660 2 6.86168513
-4.17935660 2 0.95669336
19.10067660 3 3.52162434
6
211.66189616 2 7.01854391
-179.82099411 2 1.03880358
-185.28466640 2 8.02474194
43.44334388 2 1.22490803
-44.06205312 2 0.73917909
186.90335758 2 0.89595855
6
49.26886952 2 4.65596397
-18.32131307 2 12.03001514
-5.50633295 2 2.16547114
-342.25486254 2 0.92182600
304.90681508 2 0.90099079
43.85505055 2 0.99684289
V GEN 18 2
6
5.00000000 1 7.54069430
35.58763613 2 13.63949328
-78.03044429 2 6.35551182
6.53716910 2 2.59423528
-5.53716910 2 1.16176108
37.70347150 3 6.00940761
6
194.57815114 2 8.18606241
-156.25972501 2 0.95585889
-162.29334861 2 9.81441300
-7.74379387 2 0.70017858
244.84040986 2 0.97854682
-73.80312462 2 1.14925292
6
58.91069981 2 5.48333809
-21.55840127 2 14.40777862
-10.12891199 2 2.12080402
2.52953175 2 0.69388688
109.28174657 2 1.01378564
-100.68144081 2 1.02780261
Cr GEN 18 2
6
6.00000000 1 5.86829616
-3.09900314 2 0.98487638
-44.94655388 2 6.96616660
135.46731129 2 13.59887742
-134.46731129 2 11.34882544
35.20977696 3 8.91110617
6
-526.12421414 2 1.73784849
568.24328209 2 32.55674074
-4019.88240027 2 29.55364033
495.64908693 2 1.64707294
3445.48735974 2 29.05037955
79.74580069 2 3.85284016
6
31.31844062 2 19.50625909
10.30743573 2 0.86978393
-81.88780266 2 15.20370471
461.22634080 2 10.28610919
1.00599253 2 29.84121604
-379.34381792 2 10.93761710
Mn GEN 18 2
6
7.00000000 1 15.05016398
76.91199595 2 15.84783194
-135.08366030 2 9.80426007
5.12036990 2 21.62193241
-4.12036990 2 1.26331891
105.35114786 3 9.24698903
6
4.45077705 2 37.07900996
46.93892122 2 10.09409180
-59.63952162 2 18.98557107
47.25376130 2 10.16267391
2270.38024432 2 0.79460121
-2256.99438460 2 0.79345224
6
43.65884288 2 39.18960573
6.58957965 2 5.88646925
273.41973132 2 12.35978155
-27.85882166 2 45.92825074
-255.64090683 2 15.10051906
11.08093098 2 0.96083847
Fe GEN 18 2
6
8.00000000 1 20.13246747
61.79343671 2 20.09868712
-128.55600523 2 10.70685691
4.84472314 2 28.79726611
-3.84472314 2 1.31374323
161.05973977 3 11.74858936
6
-20.21006220 2 30.42214774
78.68908034 2 10.18491881
-104.38370168 2 6.69228251
11879.61125830 2 2.98725076
4067.63536025 2 2.63900793
-15841.86182474 2 2.88538957
6
52.35701571 2 38.26448010
4.85142656 2 5.90250183
2169.08154283 2 14.09502191
-40.04038813 2 42.65213493
-2140.34005623 2 14.44188153
12.29991314 2 1.06050818
Co GEN 18 2
6
9.00000000 1 18.31609159
47.84627034 2 26.91264651
-123.98809879 2 11.91957078
5.09540361 2 38.50128360
-4.09540361 2 1.45636943
164.84482431 3 13.41744556
6
-22.55314559 2 34.07535172
88.75521276 2 10.45260699
-158.32924566 2 5.91087540
-53402.80058080 2 3.13684604
49767.17959800 2 3.16692544
3794.95155282 2 2.81533596
6
61.92019742 2 38.11279103
2.85881103 2 5.82898971
-387.27158530 2 15.59733227
-64.65478412 2 38.57519906
439.30094674 2 13.98109833
13.62664636 2 1.17046441
Ni GEN 18 2
6
10.00000000 1 19.84291404
-195.32353012 2 16.02128656
108.98533897 2 26.59513762
6.08469364 2 39.39261550
-5.08469364 2 1.73812596
198.42914037 3 16.63287860
6
636.14358475 2 21.00974643
-561.54325704 2 22.88188409
-146.65571659 2 11.08963477
1590.91833845 2 2.66405882
203.15470938 2 6.84512029
-1646.41568069 2 2.74451213
6
67.70992628 2 28.31556957
5.37743585 2 4.16521410
374.49405320 2 17.37825451
-389.83846114 2 21.96153313
1.91671522 2 49.74424984
14.42906054 2 1.27579002
Cu GEN 18 2
6
11.00000000 1 35.47715926
-18105.91023962 2 21.73013363
18011.23386368 2 21.83870561
6.01228206 2 18.42008793
-5.01228206 2 1.78198604
390.24875182 3 20.58922180
6
-51.41016015 2 31.92243640
131.47547623 2 14.07215286
-100490.54220540 2 4.21909683
20675.75763691 2 3.56801887
263590.56712535 2 4.06536588
-183774.78117039 2 3.92650866
6
68.62159615 2 31.47726702
10.70810140 2 4.95987737
233.01753836 2 17.95562228
-258.78181256 2 26.97191776
12.01106739 2 46.85069031
14.75422657 2 1.35614623
Zn GEN 18 2
6
12.00000000 1 26.60492300
-196.98442222 2 17.93401272
89.18558790 2 36.25784521
6.19159911 2 49.96784160
-5.19159911 2 1.99109193
319.25907600 3 19.77027094
6
-177.37971474 2 32.01501166
269.42130045 2 23.08836163
60361.29701582 2 4.67975974
1343973.13568915 2 5.29114502
-619902.07009680 2 5.11539109
-784431.36064381 2 5.38368747
6
46.22045015 2 19.08371294
43.98275320 2 50.00000000
103.59052598 2 16.88459979
-129.86700605 2 37.83300205
11.83058445 2 5.11918008
15.44716451 2 1.45112568
Ga GEN 28 2
6
3.00000000 1 1.29464779
1852.96920182 2 1.20541500
-1856.15440251 2 1.17879070
-513.51787928 2 1.21964580
514.51787928 2 1.12868888
3.88394338 3 1.06946118
6
-10.41248284 2 0.75266853
13.44253658 2 0.82344143
-163070.82529640 2 1.96346903
118782.06261627 2 1.90761481
72439.51450979 2 2.00432013
-28149.75180125 2 1.83309310
6
-55.43707314 2 0.98715132
55.68679311 2 1.18143237
95.35935510 2 1.24163917
-111.55606197 2 1.48647971
6.22134153 2 1.87957113
10.97737885 2 2.24689865
Ge GEN 28 2
6
4.00000000 1 0.64699203
1042.65966555 2 1.17600365
-1045.50742663 2 1.40672708
-522.21837337 2 1.06148136
523.21837337 2 1.52689039
2.58796812 3 0.70634661
6
298.52031462 2 1.37488700
-295.91758286 2 3.05395101
-65778.83466330 2 1.99750874
253302.61962618 2 2.10159773
25864.29161720 2 2.35028323
-213387.07659768 2 2.16152517
6
-1416.87913796 2 1.43279054
1416.49405157 2 1.27947333
-4677.12774504 2 1.39756889
6758.57740664 2 1.50728327
-2630.12555402 2 1.70834188
549.67778384 2 1.92912262
As GEN 28 2
6
5.00000000 1 1.90897798
-8.55267316 2 1.59326524
3.44617934 2 1.10844459
-8.94709126 2 1.02625257
9.94709126 2 1.90897549
9.54488990 3 1.18318262
6
-299.57003383 2 1.31601774
303.89084920 2 0.88992491
34018.91875930 2 0.82417957
-44808.38727678 2 0.87058735
19528.43031171 2 0.91644709
-8737.95845690 2 0.77833472
6
46094.50987530 2 1.90902784
-46093.10097169 2 1.56895782
-1934.82978262 2 1.41134047
-240427.05172601 2 1.84187044
36043.17172862 2 1.53235052
206319.71069040 2 1.81590910
Se GEN 28 2
6
6.00000000 1 1.73885845
-4868.76631948 2 3.10952817
4860.07291481 2 2.76656612
247376.94576273 2 2.93723435
-247375.94576273 2 2.93039894
10.43315069 3 1.80783830
6
43.48906338 2 1.54256367
-36.07303722 2 1.99876644
-1338.16209913 2 2.22244851
88855.15492433 2 3.01653570
-93322.17292948 2 3.00370283
5806.18068397 2 2.62760372
6
101.24952978 2 1.51703915
-96.89194467 2 1.50669503
-561.81915381 2 2.17759706
1474.30831735 2 2.47900419
-87533.83638244 2 3.02701983
86622.34849171 2 3.03071493
Br GEN 28 2
6
7.00000000 1 1.29861066
-8.22129971 2 1.15959643
0.21335410 2 2.29768788
-14617.16154553 2 2.88622041
14618.16154553 2 2.88664159
9.09027461 3 1.38987227
6
1993.56030565 2 1.99554365
-1988.14839885 2 2.18330258
62338.94920254 2 2.78298975
91516.94063906 2 2.50252605
-109846.25447802 2 2.70576408
-44008.63516555 2 2.38434210
6
17.36412726 2 1.29580803
-14.67327121 2 1.60078690
-6128.76923065 2 2.16344915
12563.02678529 2 2.26961184
757.63553722 2 2.83383736
-7190.89195704 2 2.41971949
Kr GEN 28 2
6
8.00000000 1 6.82429532
2245.94610147 2 4.82301962
-2257.24927570 2 3.38163452
1889.52842356 2 3.29088128
-1888.52842356 2 4.98656184
54.59436254 3 3.01373570
6
-2003.10975854 2 6.01573226
2010.79212346 2 4.07497664
13467772.94730707 2 4.47273823
-18464141.82809087 2 4.45030979
-2607955.84552628 2 4.28291762
7604325.72641131 2 4.35368575
6
-6512.57971257 2 5.33963561
6517.54562224 2 4.41831473
55170.14413687 2 3.66247372
-35314.20447418 2 3.56293692
-27094.88743738 2 3.99199621
7239.94695795 2 5.23539786