mirror of
https://github.com/triqs/dft_tools
synced 2024-08-17 01:31:44 +02:00
493 lines
20 KiB
Plaintext
493 lines
20 KiB
Plaintext
![]() |
10 : nkpt
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45 : nstsv
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1 0.000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077854488 2.000000000
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2 -2.077854488 2.000000000
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3 -2.077854488 2.000000000
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4 -2.042309194 2.000000000
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|
5 -2.042309194 2.000000000
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||
|
6 -2.042309194 2.000000000
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7 -2.040253576 2.000000000
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8 -2.040253576 2.000000000
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9 -2.040253576 2.000000000
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10 -2.036856363 2.000000000
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|
11 -2.036856363 2.000000000
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12 -2.036856363 2.000000000
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|
13 -0.9336751770E-01 2.000000000
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14 0.1169798380 2.000000000
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15 0.1423364390 2.000000000
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16 0.1423364390 2.000000000
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17 0.1568028826 2.000000000
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18 0.1568028826 2.000000000
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19 0.1568028826 2.000000000
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20 0.2264499079 2.000000000
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|
21 0.2264499079 2.000000000
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22 0.2264499079 2.000000000
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23 0.2569186631 1.999999609
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24 0.2569186631 1.999999609
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25 0.2682724000 1.967205755
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26 0.2772343235 0.1526304440E-01
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27 0.2772343235 0.1526304440E-01
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28 0.2772343235 0.1526304440E-01
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29 0.3014954767 0.4471809058E-12
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30 0.3014954767 0.4471809058E-12
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31 0.3014954767 0.4471809058E-12
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32 0.5160181710 0.000000000
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|
33 0.5160181710 0.000000000
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|
34 0.5345373997 0.000000000
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|
35 0.7174951162 0.000000000
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|
36 0.7174951162 0.000000000
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37 0.7174951162 0.000000000
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|
38 0.7825022987 0.000000000
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|
39 0.7825022987 0.000000000
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40 0.7825022987 0.000000000
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41 0.8528666272 0.000000000
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42 0.8528666272 0.000000000
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43 0.8528666272 0.000000000
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44 1.007307865 0.000000000
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45 1.051216230 0.000000000
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2 0.2500000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077814016 2.000000000
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2 -2.077814016 2.000000000
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3 -2.077808850 2.000000000
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4 -2.041952009 2.000000000
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5 -2.041952009 2.000000000
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6 -2.041766048 2.000000000
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7 -2.040338630 2.000000000
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8 -2.040338630 2.000000000
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9 -2.040261983 2.000000000
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10 -2.037499132 2.000000000
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11 -2.037105688 2.000000000
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12 -2.037105688 2.000000000
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13 -0.6591194751E-01 2.000000000
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14 0.1063563936 2.000000000
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15 0.1350442092 2.000000000
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16 0.1589697350 2.000000000
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17 0.1606355281 2.000000000
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18 0.1606355281 2.000000000
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19 0.1629732386 2.000000000
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20 0.2133119572 2.000000000
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21 0.2133119572 2.000000000
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22 0.2198298060 2.000000000
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23 0.2326758013 2.000000000
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24 0.2469739824 2.000000000
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25 0.2469739824 2.000000000
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26 0.2517277082 1.999999998
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27 0.2557178291 1.999999882
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28 0.2600958983 1.999990625
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29 0.2772724958 0.1469559974E-01
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30 0.3671346940 0.000000000
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31 0.3671346940 0.000000000
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32 0.5155586952 0.000000000
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33 0.5341016119 0.000000000
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34 0.6132610373 0.000000000
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35 0.6132610373 0.000000000
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36 0.6361612084 0.000000000
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37 0.6813621961 0.000000000
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38 0.7013879436 0.000000000
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39 0.7863923912 0.000000000
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40 0.7863923912 0.000000000
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41 0.8573530822 0.000000000
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42 1.022612476 0.000000000
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43 1.022612476 0.000000000
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44 1.043098160 0.000000000
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45 1.069533808 0.000000000
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3 0.5000000000 0.000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077809029 2.000000000
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2 -2.077807286 2.000000000
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3 -2.077807286 2.000000000
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4 -2.041451889 2.000000000
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5 -2.041451889 2.000000000
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6 -2.041054118 2.000000000
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7 -2.040586597 2.000000000
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8 -2.040586597 2.000000000
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9 -2.040279385 2.000000000
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10 -2.038359215 2.000000000
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11 -2.037406318 2.000000000
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12 -2.037406318 2.000000000
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13 -0.1228611983E-02 2.000000000
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14 0.2690838346E-01 2.000000000
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15 0.1484944119 2.000000000
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16 0.1652591214 2.000000000
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17 0.1652591214 2.000000000
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18 0.1710104432 2.000000000
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19 0.1829075317 2.000000000
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20 0.2022011472 2.000000000
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21 0.2022011472 2.000000000
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22 0.2109193846 2.000000000
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23 0.2141299255 2.000000000
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24 0.2331118171 2.000000000
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25 0.2331118171 2.000000000
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26 0.2336274957 2.000000000
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27 0.2392918719 2.000000000
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28 0.2586029972 1.999997893
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29 0.2775559258 0.1108877344E-01
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30 0.4724326112 0.000000000
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31 0.4724326112 0.000000000
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32 0.4780024559 0.000000000
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33 0.4780024559 0.000000000
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34 0.5147362115 0.000000000
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35 0.5508582205 0.000000000
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36 0.5922785371 0.000000000
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37 0.6482937068 0.000000000
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38 0.8631855101 0.000000000
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39 0.8799320056 0.000000000
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40 0.8799320056 0.000000000
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41 0.8859685800 0.000000000
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42 0.9091861356 0.000000000
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43 0.9091861356 0.000000000
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44 0.9618649981 0.000000000
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45 1.017827688 0.000000000
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4 0.2500000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077836691 2.000000000
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2 -2.077789537 2.000000000
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3 -2.077778394 2.000000000
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4 -2.042209169 2.000000000
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5 -2.041593269 2.000000000
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6 -2.041123522 2.000000000
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7 -2.040852045 2.000000000
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8 -2.040379886 2.000000000
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9 -2.039607188 2.000000000
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10 -2.038513373 2.000000000
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11 -2.037416564 2.000000000
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12 -2.036726862 2.000000000
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13 -0.3955185273E-01 2.000000000
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14 0.1216360183 2.000000000
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15 0.1221572759 2.000000000
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16 0.1539455288 2.000000000
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17 0.1590036105 2.000000000
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18 0.1653514909 2.000000000
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19 0.1762058850 2.000000000
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20 0.1923646159 2.000000000
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21 0.2054918275 2.000000000
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22 0.2138828823 2.000000000
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23 0.2334919162 2.000000000
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24 0.2358144465 2.000000000
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25 0.2410881638 2.000000000
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26 0.2498401552 2.000000000
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27 0.2507513539 1.999999999
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28 0.2653787070 1.998155570
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29 0.2735550388 0.4670465895
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30 0.3116670327 0.1710143799E-16
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31 0.4100305500 0.000000000
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32 0.4661030291 0.000000000
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33 0.5396567661 0.000000000
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34 0.6414421651 0.000000000
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35 0.6447511992 0.000000000
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36 0.6605914658 0.000000000
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37 0.6657495547 0.000000000
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38 0.7102248234 0.000000000
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39 0.7276547069 0.000000000
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40 0.8407709668 0.000000000
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41 0.8701847210 0.000000000
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42 0.9011463568 0.000000000
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43 0.9864255180 0.000000000
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44 1.055633473 0.000000000
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45 1.089789859 0.000000000
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5 0.5000000000 0.2500000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077827438 2.000000000
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2 -2.077810410 2.000000000
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3 -2.077767368 2.000000000
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4 -2.042112019 2.000000000
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5 -2.041228003 2.000000000
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6 -2.041073773 2.000000000
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7 -2.040627160 2.000000000
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8 -2.040570464 2.000000000
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9 -2.039312827 2.000000000
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10 -2.039160963 2.000000000
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11 -2.037777686 2.000000000
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12 -2.036695275 2.000000000
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13 0.2051371642E-01 2.000000000
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14 0.5094742429E-01 2.000000000
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15 0.1408128156 2.000000000
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16 0.1578462248 2.000000000
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17 0.1632892337 2.000000000
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18 0.1750268886 2.000000000
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|
19 0.1865890695 2.000000000
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|
20 0.1868663653 2.000000000
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21 0.2035352349 2.000000000
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|
22 0.2071833856 2.000000000
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|
23 0.2211068809 2.000000000
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24 0.2228815940 2.000000000
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25 0.2382933139 2.000000000
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26 0.2385880626 2.000000000
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27 0.2505851871 1.999999999
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28 0.2527769439 1.999999994
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|
29 0.2604643346 1.999986449
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|
30 0.3574903112 0.000000000
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|
31 0.3628279830 0.000000000
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|
32 0.4977593528 0.000000000
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|
33 0.5172401682 0.000000000
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34 0.5538508030 0.000000000
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|
35 0.6332212736 0.000000000
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|
36 0.6959807837 0.000000000
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|
37 0.7064349719 0.000000000
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|
38 0.7735701742 0.000000000
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|
39 0.7796651855 0.000000000
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40 0.7869195107 0.000000000
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41 0.8151432071 0.000000000
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42 0.9417966624 0.000000000
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43 0.9822932998 0.000000000
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44 1.108614231 0.000000000
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45 1.179579020 0.000000000
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6 0.5000000000 0.5000000000 0.000000000 : k-point, vkl
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(state, eigenvalue and occupancy below)
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1 -2.077843196 2.000000000
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2 -2.077843196 2.000000000
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3 -2.077745599 2.000000000
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4 -2.042680099 2.000000000
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5 -2.040609863 2.000000000
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6 -2.040609863 2.000000000
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7 -2.040557903 2.000000000
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8 -2.040557903 2.000000000
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9 -2.040358535 2.000000000
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10 -2.038591306 2.000000000
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11 -2.038296632 2.000000000
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12 -2.036316964 2.000000000
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13 0.6679301451E-01 2.000000000
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14 0.9179247206E-01 2.000000000
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15 0.9179247206E-01 2.000000000
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16 0.1511073335 2.000000000
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17 0.1613985944 2.000000000
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18 0.1801293667 2.000000000
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|
19 0.1858914326 2.000000000
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20 0.1858914326 2.000000000
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|
21 0.2056358061 2.000000000
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|
22 0.2056358061 2.000000000
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23 0.2260937843 2.000000000
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24 0.2294105755 2.000000000
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25 0.2294105755 2.000000000
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26 0.2313430249 2.000000000
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27 0.2413460590 2.000000000
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28 0.2438595435 2.000000000
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|
29 0.2541794469 1.999999975
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30 0.3082291375 0.5322204184E-15
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31 0.3082291375 0.5322204184E-15
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|
32 0.5679639569 0.000000000
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|
33 0.5777099643 0.000000000
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|
34 0.5777099643 0.000000000
|
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|
35 0.5861757813 0.000000000
|
||
|
36 0.6829516878 0.000000000
|
||
|
37 0.6893482806 0.000000000
|
||
|
38 0.6915998931 0.000000000
|
||
|
39 0.6915998931 0.000000000
|
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|
40 0.9211963693 0.000000000
|
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|
41 0.9922241715 0.000000000
|
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|
42 0.9922241715 0.000000000
|
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|
43 1.053259575 0.000000000
|
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|
44 1.087375030 0.000000000
|
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45 1.106508754 0.000000000
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|
|
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|
|
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|
7 0.2500000000 0.2500000000 0.2500000000 : k-point, vkl
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|
(state, eigenvalue and occupancy below)
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1 -2.077827871 2.000000000
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2 -2.077827871 2.000000000
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|
3 -2.077767711 2.000000000
|
||
|
4 -2.042468549 2.000000000
|
||
|
5 -2.041620857 2.000000000
|
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|
6 -2.041620857 2.000000000
|
||
|
7 -2.039966575 2.000000000
|
||
|
8 -2.039966575 2.000000000
|
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|
9 -2.039698823 2.000000000
|
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|
10 -2.039421146 2.000000000
|
||
|
11 -2.036841330 2.000000000
|
||
|
12 -2.036841330 2.000000000
|
||
|
13 -0.1472263205E-01 2.000000000
|
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|
14 0.1197971287 2.000000000
|
||
|
15 0.1398194567 2.000000000
|
||
|
16 0.1398194567 2.000000000
|
||
|
17 0.1611330934 2.000000000
|
||
|
18 0.1755111238 2.000000000
|
||
|
19 0.1755111238 2.000000000
|
||
|
20 0.1888386540 2.000000000
|
||
|
21 0.2015458168 2.000000000
|
||
|
22 0.2015458168 2.000000000
|
||
|
23 0.2335043677 2.000000000
|
||
|
24 0.2338161592 2.000000000
|
||
|
25 0.2338161592 2.000000000
|
||
|
26 0.2440125026 2.000000000
|
||
|
27 0.2440125026 2.000000000
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||
|
28 0.2721058320 1.129609004
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||
|
29 0.2924685804 0.3722326933E-08
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||
|
30 0.3218002975 0.6795346482E-21
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||
|
31 0.3218002975 0.6795346482E-21
|
||
|
32 0.5029885005 0.000000000
|
||
|
33 0.5044963397 0.000000000
|
||
|
34 0.5044963397 0.000000000
|
||
|
35 0.6871497541 0.000000000
|
||
|
36 0.6871497541 0.000000000
|
||
|
37 0.7022424981 0.000000000
|
||
|
38 0.7233693891 0.000000000
|
||
|
39 0.8507727447 0.000000000
|
||
|
40 0.8507727447 0.000000000
|
||
|
41 0.9029693285 0.000000000
|
||
|
42 0.9721798319 0.000000000
|
||
|
43 0.9859719108 0.000000000
|
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|
44 0.9859719108 0.000000000
|
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|
45 1.123843930 0.000000000
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|
|
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|
|
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|
8 0.5000000000 0.2500000000 0.2500000000 : k-point, vkl
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|
(state, eigenvalue and occupancy below)
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|
1 -2.077849980 2.000000000
|
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|
2 -2.077833278 2.000000000
|
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|
3 -2.077806651 2.000000000
|
||
|
4 -2.042163868 2.000000000
|
||
|
5 -2.042024896 2.000000000
|
||
|
6 -2.041930219 2.000000000
|
||
|
7 -2.040547689 2.000000000
|
||
|
8 -2.039858060 2.000000000
|
||
|
9 -2.039261756 2.000000000
|
||
|
10 -2.039088136 2.000000000
|
||
|
11 -2.037008886 2.000000000
|
||
|
12 -2.036690943 2.000000000
|
||
|
13 0.3846017331E-01 2.000000000
|
||
|
14 0.7247080524E-01 2.000000000
|
||
|
15 0.1279844032 2.000000000
|
||
|
16 0.1670040618 2.000000000
|
||
|
17 0.1683838813 2.000000000
|
||
|
18 0.1713154092 2.000000000
|
||
|
19 0.1852675034 2.000000000
|
||
|
20 0.1912563881 2.000000000
|
||
|
21 0.1954873041 2.000000000
|
||
|
22 0.2000820665 2.000000000
|
||
|
23 0.2238868681 2.000000000
|
||
|
24 0.2300587214 2.000000000
|
||
|
25 0.2400648656 2.000000000
|
||
|
26 0.2417117166 2.000000000
|
||
|
27 0.2417350911 2.000000000
|
||
|
28 0.2527580062 1.999999994
|
||
|
29 0.2669824629 1.990863565
|
||
|
30 0.3359889213 0.000000000
|
||
|
31 0.3491224824 0.000000000
|
||
|
32 0.4168921353 0.000000000
|
||
|
33 0.4325224740 0.000000000
|
||
|
34 0.5640455210 0.000000000
|
||
|
35 0.6096870749 0.000000000
|
||
|
36 0.7206532508 0.000000000
|
||
|
37 0.7419377634 0.000000000
|
||
|
38 0.7937340329 0.000000000
|
||
|
39 0.8527888806 0.000000000
|
||
|
40 0.9349641884 0.000000000
|
||
|
41 0.9454415321 0.000000000
|
||
|
42 0.9813493601 0.000000000
|
||
|
43 0.9947272450 0.000000000
|
||
|
44 1.033212037 0.000000000
|
||
|
45 1.069567250 0.000000000
|
||
|
|
||
|
|
||
|
9 0.5000000000 0.5000000000 0.2500000000 : k-point, vkl
|
||
|
(state, eigenvalue and occupancy below)
|
||
|
1 -2.077883712 2.000000000
|
||
|
2 -2.077883712 2.000000000
|
||
|
3 -2.077832454 2.000000000
|
||
|
4 -2.042650340 2.000000000
|
||
|
5 -2.042010226 2.000000000
|
||
|
6 -2.042010226 2.000000000
|
||
|
7 -2.041629164 2.000000000
|
||
|
8 -2.039188577 2.000000000
|
||
|
9 -2.039188577 2.000000000
|
||
|
10 -2.038603895 2.000000000
|
||
|
11 -2.037067520 2.000000000
|
||
|
12 -2.036310528 2.000000000
|
||
|
13 0.6665342734E-01 2.000000000
|
||
|
14 0.1097034506 2.000000000
|
||
|
15 0.1097034506 2.000000000
|
||
|
16 0.1383937438 2.000000000
|
||
|
17 0.1750950984 2.000000000
|
||
|
18 0.1833582333 2.000000000
|
||
|
19 0.1833582333 2.000000000
|
||
|
20 0.2039469823 2.000000000
|
||
|
21 0.2039469823 2.000000000
|
||
|
22 0.2054887378 2.000000000
|
||
|
23 0.2105549469 2.000000000
|
||
|
24 0.2366182854 2.000000000
|
||
|
25 0.2366182854 2.000000000
|
||
|
26 0.2392304397 2.000000000
|
||
|
27 0.2435569995 2.000000000
|
||
|
28 0.2494023291 2.000000000
|
||
|
29 0.2602990362 1.999988514
|
||
|
30 0.2939028142 0.8870225750E-09
|
||
|
31 0.2939028142 0.8870225750E-09
|
||
|
32 0.4454850977 0.000000000
|
||
|
33 0.4690676478 0.000000000
|
||
|
34 0.4690676478 0.000000000
|
||
|
35 0.5078986577 0.000000000
|
||
|
36 0.7697477021 0.000000000
|
||
|
37 0.8707507372 0.000000000
|
||
|
38 0.8707507372 0.000000000
|
||
|
39 0.9101977299 0.000000000
|
||
|
40 0.9591036845 0.000000000
|
||
|
41 1.003947074 0.000000000
|
||
|
42 1.003947074 0.000000000
|
||
|
43 1.062109715 0.000000000
|
||
|
44 1.113443484 0.000000000
|
||
|
45 1.113443484 0.000000000
|
||
|
|
||
|
|
||
|
10 0.5000000000 0.5000000000 0.5000000000 : k-point, vkl
|
||
|
(state, eigenvalue and occupancy below)
|
||
|
1 -2.077882356 2.000000000
|
||
|
2 -2.077882356 2.000000000
|
||
|
3 -2.077882356 2.000000000
|
||
|
4 -2.042583005 2.000000000
|
||
|
5 -2.042583005 2.000000000
|
||
|
6 -2.042583005 2.000000000
|
||
|
7 -2.042408519 2.000000000
|
||
|
8 -2.038575520 2.000000000
|
||
|
9 -2.038575520 2.000000000
|
||
|
10 -2.038575520 2.000000000
|
||
|
11 -2.036266788 2.000000000
|
||
|
12 -2.036266788 2.000000000
|
||
|
13 0.6647443787E-01 2.000000000
|
||
|
14 0.1305128939 2.000000000
|
||
|
15 0.1305128939 2.000000000
|
||
|
16 0.1305128939 2.000000000
|
||
|
17 0.1974163015 2.000000000
|
||
|
18 0.1974163015 2.000000000
|
||
|
19 0.1974163015 2.000000000
|
||
|
20 0.2023300000 2.000000000
|
||
|
21 0.2023300000 2.000000000
|
||
|
22 0.2023300000 2.000000000
|
||
|
23 0.2292260797 2.000000000
|
||
|
24 0.2292260797 2.000000000
|
||
|
25 0.2292260797 2.000000000
|
||
|
26 0.2378334497 2.000000000
|
||
|
27 0.2378334497 2.000000000
|
||
|
28 0.2648973638 1.998859827
|
||
|
29 0.2702459085 1.785780153
|
||
|
30 0.2702459085 1.785780153
|
||
|
31 0.2702459085 1.785780153
|
||
|
32 0.3948299049 0.000000000
|
||
|
33 0.4209269691 0.000000000
|
||
|
34 0.4209269691 0.000000000
|
||
|
35 0.4209269691 0.000000000
|
||
|
36 1.004472864 0.000000000
|
||
|
37 1.004472864 0.000000000
|
||
|
38 1.004472864 0.000000000
|
||
|
39 1.028673894 0.000000000
|
||
|
40 1.028673894 0.000000000
|
||
|
41 1.098951821 0.000000000
|
||
|
42 1.098951821 0.000000000
|
||
|
43 1.098951821 0.000000000
|
||
|
44 1.115317029 0.000000000
|
||
|
45 1.144244408 0.000000000
|
||
|
|