mirror of
https://github.com/triqs/dft_tools
synced 2024-08-29 23:33:43 +02:00
![Oleg E. Peil](/assets/img/avatar_default.png)
The calculation of the example was redone to generate LOCPROJ in a new format (valid starting from VASP 5.4.2).
1544 lines
82 KiB
Plaintext
1544 lines
82 KiB
Plaintext
1 8 32 5
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ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy
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ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz
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ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2
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ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz
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ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2
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1 1 1 1 -0.0000000000 0.0000000000
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1 1 1 2 0.0000000000 -0.0000000000
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1 1 1 3 0.0000000000 -0.0000000000
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1 1 1 4 -0.0000000000 0.0000000000
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1 1 1 5 -0.0000000000 0.0000000000
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1 1 2 1 0.0000000000 -0.0000000000
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1 1 2 2 -0.0000000000 0.0000000001
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1 1 2 3 0.0000000000 -0.0000000000
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1 1 2 4 0.0000000000 -0.0000000000
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1 1 2 5 -0.0000000000 0.0000000000
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1 1 3 1 0.0000000000 -0.0000000000
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1 1 3 2 -0.0000000000 0.0000000000
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1 1 3 3 -0.0000000000 0.0000000000
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1 1 3 4 -0.0000000000 0.0000000000
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1 1 3 5 0.0000000000 -0.0000000001
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1 1 4 1 -0.0001769945 -0.0001395557
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1 1 4 2 0.0001443255 0.0001137970
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1 1 4 3 0.0000077059 0.0000060759
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1 1 4 4 0.0001442795 0.0001137607
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1 1 4 5 -0.0000007582 -0.0000005978
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1 1 5 1 -0.0002076335 0.0001701916
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1 1 5 2 0.5304833849 -0.4348231323
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1 1 5 3 0.0000000583 -0.0000000478
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1 1 5 4 -0.5299624323 0.4343961213
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1 1 5 5 -0.0005687138 0.0004661596
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1 1 6 1 0.6901258168 -0.4890351057
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1 1 6 2 -0.2729202645 0.1933960260
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1 1 6 3 0.0085320369 -0.0060459491
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1 1 6 4 -0.2734589191 0.1937777260
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1 1 6 5 0.0000018277 -0.0000012951
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1 1 7 1 -0.1148552849 0.4593739853
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1 1 7 2 -0.1450430130 0.5801125044
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1 1 7 3 -0.0015476231 0.0061898571
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1 1 7 4 -0.1451405727 0.5805027031
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1 1 7 5 0.0000010883 -0.0000043527
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1 1 8 1 0.0119198893 0.0017322974
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1 1 8 2 0.0003189034 0.0000463457
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1 1 8 3 -0.9601600431 -0.1395384414
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1 1 8 4 0.0003152139 0.0000458095
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1 1 8 5 -0.0007476848 -0.0001086598
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1 1 9 1 -0.0000076104 -0.0000055296
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1 1 9 2 -0.0004171104 -0.0003030645
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1 1 9 3 0.0006110629 0.0004439868
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1 1 9 4 0.0004106451 0.0002983670
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1 1 9 5 -0.7849601698 -0.5703371953
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1 1 10 1 0.0000000000 -0.0000000001
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1 1 10 2 0.0000000001 -0.0000000003
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1 1 10 3 0.0000000000 -0.0000000001
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1 1 10 4 -0.0000000000 0.0000000001
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1 1 10 5 -0.0000000000 0.0000000000
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1 1 11 1 0.0000000000 -0.0000000001
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1 1 11 2 0.0000000000 -0.0000000000
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1 1 11 3 -0.0000000001 0.0000000002
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1 1 11 4 0.0000000000 -0.0000000001
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1 1 11 5 -0.0000000000 0.0000000001
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1 1 12 1 0.0000000001 -0.0000000002
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1 1 12 2 0.0000000000 -0.0000000001
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1 1 12 3 -0.0000000000 0.0000000000
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1 1 12 4 0.0000000001 -0.0000000002
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1 1 12 5 -0.0000000000 0.0000000000
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1 1 13 1 0.0000415822 0.0000458128
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1 1 13 2 0.0000015336 0.0000016897
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1 1 13 3 -0.0925860330 -0.1020060118
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1 1 13 4 0.0000015203 0.0000016749
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1 1 13 5 -0.0000523253 -0.0000576490
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1 1 14 1 -0.0000000008 0.0000000371
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1 1 14 2 -0.0000004735 0.0000213309
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1 1 14 3 0.0000017426 -0.0000785046
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1 1 14 4 0.0000004710 -0.0000212189
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1 1 14 5 -0.0030617233 0.1379311470
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1 1 15 1 -0.0001022040 0.0017696093
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1 1 15 2 0.0000169904 -0.0002941793
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1 1 15 3 -0.0000419322 0.0007260348
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1 1 15 4 0.0000169090 -0.0002927703
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1 1 15 5 0.0000000670 -0.0000011594
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1 1 16 1 0.0000171714 -0.0000569200
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1 1 16 2 -0.0392853025 0.1302236505
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1 1 16 3 -0.0000000279 0.0000000925
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1 1 16 4 0.0392663955 -0.1301609771
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1 1 16 5 0.0000027193 -0.0000090140
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1 1 17 1 -0.0543813924 0.1818989140
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1 1 17 2 -0.0068223485 0.0228198972
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1 1 17 3 0.0002097112 -0.0007014577
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1 1 17 4 -0.0068019077 0.0227515252
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1 1 17 5 -0.0000000211 0.0000000707
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1 1 18 1 -0.0098387734 0.0324343242
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1 1 18 2 0.0389310811 -0.1283395048
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1 1 18 3 0.0000371478 -0.0001224608
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1 1 18 4 0.0389543518 -0.1284162189
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1 1 18 5 0.0000000677 -0.0000002230
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1 1 19 1 0.0000000000 -0.0000000001
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1 1 19 2 -0.0000000000 0.0000000002
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1 1 19 3 0.0000000000 -0.0000000000
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1 1 19 4 -0.0000000001 0.0000000001
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1 1 19 5 0.0000000001 0.0000000000
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1 1 20 1 0.0000000000 -0.0000000001
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1 1 20 2 0.0000000000 -0.0000000001
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1 1 20 3 -0.0000000000 0.0000000000
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1 1 20 4 0.0000000001 -0.0000000002
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1 1 20 5 0.0000000000 -0.0000000001
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1 1 21 1 0.0000000001 -0.0000000002
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1 1 21 2 0.0000000001 -0.0000000000
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1 1 21 3 -0.0000000000 0.0000000000
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1 1 21 4 0.0000000000 -0.0000000002
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1 1 21 5 -0.0000000000 0.0000000000
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1 1 22 1 -0.0000637325 0.0002329280
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1 1 22 2 0.0000192779 -0.0000704565
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1 1 22 3 0.0000080117 -0.0000292810
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1 1 22 4 0.0000192369 -0.0000703067
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1 1 22 5 -0.0000000559 0.0000002042
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1 1 23 1 -0.0000000000 0.0000000000
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1 1 23 2 -0.0000000010 0.0000000000
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1 1 23 3 -0.0000000000 -0.0000000000
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1 1 23 4 0.0000000011 -0.0000000001
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1 1 23 5 -0.0000000004 -0.0000000000
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1 1 24 1 0.0000000001 0.0000000000
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1 1 24 2 -0.0000000003 -0.0000000000
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1 1 24 3 -0.0000000001 0.0000000001
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1 1 24 4 0.0000000002 -0.0000000002
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1 1 24 5 0.0000000001 0.0000000003
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1 1 25 1 -0.0000000000 -0.0000000000
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1 1 25 2 -0.0000000007 -0.0000000000
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1 1 25 3 -0.0000000000 0.0000000000
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1 1 25 4 0.0000000008 -0.0000000001
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1 1 25 5 -0.0000000003 -0.0000000001
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1 1 26 1 -0.0000901934 0.0000217369
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1 1 26 2 0.0000018548 -0.0000004470
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1 1 26 3 0.1309052691 -0.0315485536
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1 1 26 4 0.0000018562 -0.0000004473
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1 1 26 5 0.0000788170 -0.0000189952
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1 1 27 1 0.0000000205 -0.0000000584
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1 1 27 2 -0.0000000443 0.0000001266
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1 1 27 3 -0.0000269613 0.0000767952
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1 1 27 4 0.0000000471 -0.0000001345
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1 1 27 5 0.0446256459 -0.1271094586
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1 1 28 1 0.0000881285 0.0000179363
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1 1 28 2 -0.0000424688 -0.0000086434
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1 1 28 3 0.0000146432 0.0000029802
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1 1 28 4 -0.0000424438 -0.0000086384
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1 1 28 5 0.0000000625 0.0000000127
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1 1 29 1 -0.0000000003 0.0000000000
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1 1 29 2 -0.0000000065 0.0000000003
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1 1 29 3 -0.0000000001 0.0000000000
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1 1 29 4 0.0000000067 -0.0000000003
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1 1 29 5 -0.0000000026 0.0000000002
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1 1 30 1 0.0000000037 -0.0000000022
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1 1 30 2 -0.0000000201 -0.0000000074
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1 1 30 3 0.0000000024 -0.0000000008
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1 1 30 4 0.0000000201 0.0000000078
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1 1 30 5 -0.0000000299 -0.0000000101
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1 1 31 1 -0.0000000139 0.0000000134
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1 1 31 2 0.0000000434 -0.0000000336
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1 1 31 3 -0.0000000135 0.0000000036
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1 1 31 4 -0.0000000370 0.0000000438
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1 1 31 5 0.0000001029 0.0000000149
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1 1 32 1 0.0000000384 -0.0000000313
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1 1 32 2 -0.0000004837 -0.0000000166
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1 1 32 3 0.0000000031 -0.0000000004
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1 1 32 4 0.0000005626 0.0000000066
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1 1 32 5 -0.0000002442 0.0000000210
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1 2 1 1 -0.0000000000 0.0000000000
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1 2 1 2 0.0000000000 -0.0000000001
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1 2 1 3 0.0000000000 -0.0000000000
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1 2 1 4 -0.0000000000 0.0000000000
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1 2 1 5 -0.0000000000 0.0000000000
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1 2 2 1 0.0000000000 -0.0000000000
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1 2 2 2 -0.0000000000 0.0000000000
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1 2 2 3 -0.0000000000 0.0000000001
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1 2 2 4 -0.0000000000 0.0000000000
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1 2 2 5 0.0000000000 -0.0000000001
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1 2 3 1 -0.0000000000 0.0000000000
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1 2 3 2 0.0000000000 -0.0000000000
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1 2 3 3 -0.0000000000 0.0000000000
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1 2 3 4 0.0000000000 -0.0000000000
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1 2 3 5 -0.0000000000 0.0000000000
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1 2 4 1 -0.0021351046 0.0030149083
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1 2 4 2 -0.5140706276 0.7259015552
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1 2 4 3 -0.2529485577 0.3571800090
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1 2 4 4 0.0027065039 -0.0038217616
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1 2 4 5 0.3915941618 -0.5529567258
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1 2 5 1 0.4342048123 -0.6139830036
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1 2 5 2 -0.0028407097 0.0040168774
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1 2 5 3 0.0002889821 -0.0004086323
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1 2 5 4 -0.4355946645 0.6159483103
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1 2 5 5 0.0030708773 -0.0043423436
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1 2 6 1 0.0000000001 -0.0000000001
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1 2 6 2 -0.0000000003 0.0000000004
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1 2 6 3 0.0000000001 -0.0000000001
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1 2 6 4 -0.0000000000 0.0000000000
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1 2 6 5 0.0000000001 -0.0000000001
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1 2 7 1 -0.0036382198 0.0051318232
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1 2 7 2 0.2323990764 -0.3278061894
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1 2 7 3 -0.2272636813 0.3205625535
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1 2 7 4 -0.0036928276 0.0052088491
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1 2 7 5 0.3202378865 -0.4517055872
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1 2 8 1 0.0033037996 -0.0046674959
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1 2 8 2 0.0074531154 -0.0105295084
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1 2 8 3 0.4470846650 -0.6316260393
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1 2 8 4 0.0064536351 -0.0091174765
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1 2 8 5 0.2471482938 -0.3491627206
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1 2 9 1 -0.3564859646 0.5038323465
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1 2 9 2 -0.0026877042 0.0037986133
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1 2 9 3 0.0082162127 -0.0116122208
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1 2 9 4 -0.3548054533 0.5014572293
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1 2 9 5 0.0004151595 -0.0005867574
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1 2 10 1 -0.0001233800 0.0001698028
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1 2 10 2 -0.0066073458 0.0090934191
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1 2 10 3 -0.0110202332 0.0151666951
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1 2 10 4 0.0004883820 -0.0006721402
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1 2 10 5 0.0164879185 -0.0226916463
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1 2 11 1 0.0000000000 -0.0000000000
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1 2 11 2 -0.0000000001 0.0000000001
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1 2 11 3 -0.0000000000 0.0000000000
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1 2 11 4 -0.0000000000 0.0000000000
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1 2 11 5 0.0000000001 -0.0000000001
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1 2 12 1 -0.0000000001 0.0000000001
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1 2 12 2 0.0000000001 -0.0000000002
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1 2 12 3 0.0000000001 -0.0000000001
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1 2 12 4 0.0000000001 -0.0000000002
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1 2 12 5 -0.0000000002 0.0000000002
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1 2 13 1 -0.0693831378 0.0982953517
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1 2 13 2 -0.0001397083 0.0001979253
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1 2 13 3 0.0001723386 -0.0002441528
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1 2 13 4 0.0691472495 -0.0979611680
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1 2 13 5 0.0000151040 -0.0000213979
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1 2 14 1 -0.0000643324 0.0000908739
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1 2 14 2 -0.0333836800 0.0471567265
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1 2 14 3 -0.0485670250 0.0686042378
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1 2 14 4 0.0000600652 -0.0000848462
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1 2 14 5 0.0754690776 -0.1066052232
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1 2 15 1 -0.0000000000 0.0000000000
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1 2 15 2 0.0000000001 -0.0000000001
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1 2 15 3 0.0000000000 -0.0000000000
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1 2 15 4 -0.0000000000 0.0000000001
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1 2 15 5 -0.0000000001 0.0000000002
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1 2 16 1 -0.0004019338 0.0005716588
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1 2 16 2 0.0577071015 -0.0820751386
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1 2 16 3 0.0190979969 -0.0271625277
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1 2 16 4 0.0000406449 -0.0000578081
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1 2 16 5 -0.0293148295 0.0416936326
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1 2 17 1 0.0000841747 -0.0001192628
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1 2 17 2 -0.0000502889 0.0000712517
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1 2 17 3 -0.0555958111 0.0787708359
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1 2 17 4 -0.0000697907 0.0000988829
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|
1 2 17 5 -0.0288851755 0.0409259147
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1 2 18 1 0.0000000000 -0.0000000001
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1 2 18 2 0.0000000000 -0.0000000001
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1 2 18 3 -0.0000000001 0.0000000001
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1 2 18 4 -0.0000000000 0.0000000000
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1 2 18 5 -0.0000000000 0.0000000000
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|
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1 2 19 1 -0.0000000000 0.0000000000
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1 2 19 2 0.0000000000 -0.0000000001
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1 2 19 3 0.0000000001 -0.0000000001
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1 2 19 4 -0.0000000001 0.0000000001
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1 2 19 5 -0.0000000000 0.0000000000
|
|
|
|
1 2 20 1 -0.0000741038 0.0001045187
|
|
1 2 20 2 -0.0773137892 0.1090461533
|
|
1 2 20 3 0.0055945934 -0.0078908160
|
|
1 2 20 4 0.0000197470 -0.0000278518
|
|
1 2 20 5 -0.0087072528 0.0122810230
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|
|
|
1 2 21 1 -0.0000000000 0.0000000001
|
|
1 2 21 2 -0.0000000001 0.0000000002
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1 2 21 3 0.0000000000 -0.0000000000
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1 2 21 4 -0.0000000001 0.0000000001
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1 2 21 5 0.0000000000 -0.0000000000
|
|
|
|
1 2 22 1 -0.0396341754 0.0560060353
|
|
1 2 22 2 0.0000298683 -0.0000422062
|
|
1 2 22 3 0.0000012542 -0.0000017722
|
|
1 2 22 4 0.0395764518 -0.0559244676
|
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1 2 22 5 0.0001021376 -0.0001443281
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|
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1 2 23 1 -0.0000000000 0.0000000000
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1 2 23 2 0.0000000000 -0.0000000000
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1 2 23 3 0.0000000001 -0.0000000001
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1 2 23 4 -0.0000000000 0.0000000000
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1 2 23 5 0.0000000000 -0.0000000001
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1 2 24 1 0.0000011447 -0.0000016164
|
|
1 2 24 2 0.0000365248 -0.0000515734
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|
1 2 24 3 -0.0721840005 0.1019245608
|
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1 2 24 4 -0.0000861846 0.0001216936
|
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1 2 24 5 -0.0373750522 0.0527739631
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|
|
|
1 2 25 1 -0.0445133760 0.0724589242
|
|
1 2 25 2 -0.0000405311 0.0000659766
|
|
1 2 25 3 0.0001079517 -0.0001757239
|
|
1 2 25 4 -0.0444409089 0.0723409622
|
|
1 2 25 5 0.0001112448 -0.0001810844
|
|
|
|
1 2 26 1 0.0000000002 -0.0000000003
|
|
1 2 26 2 0.0000000000 -0.0000000000
|
|
1 2 26 3 -0.0000000001 0.0000000002
|
|
1 2 26 4 0.0000000002 -0.0000000003
|
|
1 2 26 5 -0.0000000000 0.0000000000
|
|
|
|
1 2 27 1 -0.0000848777 0.0001198168
|
|
1 2 27 2 -0.0323342018 0.0456442694
|
|
1 2 27 3 0.0047577041 -0.0067161678
|
|
1 2 27 4 -0.0001047018 0.0001478013
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|
1 2 27 5 -0.0073322904 0.0103505583
|
|
|
|
1 2 28 1 0.0000000000 -0.0000000001
|
|
1 2 28 2 -0.0000000008 0.0000000011
|
|
1 2 28 3 0.0000000001 -0.0000000001
|
|
1 2 28 4 0.0000000000 -0.0000000000
|
|
1 2 28 5 -0.0000000001 0.0000000002
|
|
|
|
1 2 29 1 0.0000000001 -0.0000000001
|
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1 2 29 2 0.0000000000 -0.0000000000
|
|
1 2 29 3 0.0000000001 -0.0000000001
|
|
1 2 29 4 0.0000000000 -0.0000000000
|
|
1 2 29 5 -0.0000000001 0.0000000002
|
|
|
|
1 2 30 1 -0.0518176452 0.0731228652
|
|
1 2 30 2 -0.0000675975 0.0000953907
|
|
1 2 30 3 0.0001174052 -0.0001656772
|
|
1 2 30 4 -0.0518161347 0.0731207337
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1 2 30 5 -0.0000151049 0.0000213155
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1 2 31 1 0.0000174783 -0.0000247558
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|
1 2 31 2 -0.0171012973 0.0242218227
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|
1 2 31 3 -0.0341872549 0.0484219186
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1 2 31 4 -0.0000526697 0.0000746000
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1 2 31 5 0.0531341122 -0.0752577434
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1 2 32 1 0.0000000000 -0.0000000000
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1 2 32 2 0.0000000000 -0.0000000001
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1 2 32 3 0.0000000000 -0.0000000000
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1 2 32 4 0.0000000000 -0.0000000000
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1 2 32 5 -0.0000000000 0.0000000000
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1 3 1 1 0.0000000000 0.0000000000
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1 3 1 2 0.0000000000 0.0000000000
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1 3 1 3 -0.0000000000 -0.0000000001
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1 3 1 4 -0.0000000000 -0.0000000000
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1 3 1 5 0.0000000000 0.0000000000
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1 3 2 1 -0.0000000000 -0.0000000000
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1 3 2 2 0.0000000001 0.0000000001
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1 3 2 3 -0.0000000000 -0.0000000000
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1 3 2 4 -0.0000000000 -0.0000000000
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