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dft_tools/python/converters/plovasp/test/_proj_shell/projshells.out

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pars: {'ion_list': array([1]), 'user_index': 1, 'lshell': 2}
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10 22
2015-11-30 20:18:17 +01:00
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10 22
2015-11-30 20:18:17 +01:00
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5 -0.062946 0.168890
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5 -0.000000 -0.000000
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10 21
2015-11-30 20:18:17 +01:00
1 0.027815 -0.191103
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3 -0.000000 0.000000
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5 0.000000 -0.000000
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5 -0.436703 -0.367232
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4 0.013185 -0.048271
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1 -0.030240 -0.502397
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4 -0.416630 -0.130093
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5 0.048166 -0.097269
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10 21
2015-11-30 20:18:17 +01:00
1 -0.181157 -0.066905
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3 -0.000000 -0.000000
4 -0.181157 -0.066905
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4 -0.049757 -0.003333
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5 -0.000000 -0.000000
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4 -0.041825 -0.160819
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4 -0.003046 -0.003493
5 -0.047915 -0.054947
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1 0.225240 0.288221
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10 22
2015-11-30 20:18:17 +01:00
1 -0.000000 0.000000
2 0.206567 -0.282984
3 -0.063939 0.087592
4 -0.000000 0.000000
5 0.106267 -0.145579
1 -0.000000 0.000000
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5 -0.135293 -0.012492
1 -0.000000 0.000000
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5 -0.064894 0.008882
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3 -0.053829 0.005172
4 -0.000000 0.000000
5 -0.029822 0.002866
1 -0.344780 -0.427776
2 -0.000000 -0.000000
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5 -0.000000 -0.000000
1 -0.473084 -0.278133
2 -0.000000 -0.000000
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10 21
2015-11-30 20:18:17 +01:00
1 -0.192383 0.016815
2 -0.192383 0.016815
3 -0.000000 -0.000000
4 0.192383 -0.016815
5 0.000000 -0.000000
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2 -0.063669 -0.021398
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4 -0.045103 -0.015164
5 -0.540692 -0.181745
1 -0.063803 -0.017846
2 0.015570 0.004349
3 -0.549335 -0.153654
4 -0.048233 -0.013498
5 -0.162363 -0.045477
1 0.344409 0.011845
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4 -0.344409 -0.011845
5 -0.000000 -0.000000
1 -0.493511 0.034977
2 0.166930 -0.011559
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4 -0.326581 0.023418
5 0.019509 -0.001449
1 -0.065456 -0.065258
2 0.337183 0.334108
3 0.013854 0.013812
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5 -0.074409 -0.073681
1 -0.002555 0.016539
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4 -0.003221 0.020849
5 0.010975 -0.071039
1 -0.014395 0.002965
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5 -0.080165 0.016511
1 0.000000 -0.000000
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5 0.038533 -0.014046
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10 21
2015-11-30 20:18:17 +01:00
1 -0.039328 0.189070
2 0.039328 -0.189070
3 0.000000 -0.000000
4 0.039328 -0.189070
5 -0.000000 0.000000
1 0.008706 -0.017308
2 0.030135 -0.059971
3 -0.074954 0.149018
4 -0.021429 0.042663
5 0.256316 -0.510183
1 -0.018895 0.063565
2 -0.004674 0.015698
3 0.162678 -0.547285
4 -0.014220 0.047868
5 0.047452 -0.159915
1 -0.059241 0.339483
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4 0.059241 -0.339483
5 -0.000000 0.000000
1 0.095286 0.494206
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3 0.020168 0.104602
4 0.047626 0.246557
5 -0.000004 -0.000134
1 0.000111 -0.000621
2 -0.143683 0.411185
3 0.000024 -0.000132
4 0.143794 -0.411806
5 0.035130 -0.100569
1 -0.006922 -0.021125
2 -0.003834 -0.011702
3 -0.033855 -0.103316
4 -0.003088 -0.009423
5 0.002108 0.006435
1 -0.001156 0.000763
2 0.015490 -0.010223
3 -0.005652 0.003730
4 -0.016645 0.010986
5 -0.090740 0.059888
1 0.000000 0.000000
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3 -0.000000 0.000000
4 -0.000000 0.000000
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1 -0.327693 -0.162547
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4 0.327698 0.162549
5 0.000000 0.000000
1 0.004936 -0.001553
2 0.438728 -0.138031
3 -0.000383 0.000121
4 -0.433792 0.136478
5 0.039122 -0.012308
1 -0.284411 0.444966
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10 23
2015-11-30 20:18:17 +01:00
1 -0.000000 -0.000000
2 0.000000 -0.000000
3 -0.170188 -0.306497
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.000000 -0.000000
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3 -0.000000 0.000000
4 -0.090510 -0.137008
5 0.000000 0.000000
1 0.000000 0.000000
2 0.132387 0.097145
3 0.000000 -0.000000
4 0.000016 0.000012
5 -0.000000 -0.000000
1 0.000000 0.000000
2 0.002538 0.002662
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4 0.506570 0.234606
5 -0.000000 -0.000000
1 0.000000 0.000000
2 -0.069652 -0.553897
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4 0.001765 0.003227
5 -0.000000 -0.000000
1 0.000000 -0.000000
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3 -0.047786 0.142749
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1 -0.000000 -0.000000
2 -0.000000 0.000000
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5 -0.000000 -0.000000
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3 0.000000 0.000000
4 -0.000039 -0.000002
5 0.000000 0.000000
1 -0.654417 0.720345
2 -0.000000 0.000000
3 -0.000000 0.000000
4 -0.000000 0.000000
5 0.000000 -0.000000
1 -0.000000 -0.000000
2 0.714249 0.258929
3 0.000000 0.000000
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1 -0.000000 0.000000
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4 0.757402 -0.059487
5 -0.000000 0.000000
1 -0.000000 0.000000
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4 -0.000000 0.000000
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10 22
2015-11-30 20:18:17 +01:00
1 0.000000 -0.000000
2 -0.000000 0.000000
3 0.075085 -0.078248
4 -0.242578 0.252796
5 0.124792 -0.130049
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2 -0.000000 0.000000
3 -0.032650 0.074945
4 -0.218195 0.500850
5 -0.054265 0.124561
1 0.000000 -0.000000
2 -0.000000 0.000000
3 -0.034080 -0.488849
4 -0.000000 -0.000001
5 0.018880 0.270823
1 0.134733 -0.291498
2 -0.134733 0.291498
3 -0.000000 -0.000000
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.035023 -0.415811
2 -0.035023 -0.415811
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4 -0.000000 0.000000
5 0.000000 -0.000000
1 0.000000 -0.000000
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3 -0.039039 0.005394
4 -0.003122 0.000431
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1 0.118338 -0.231160
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3 -0.000000 0.000000
4 -0.000000 0.000000
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1 -0.000000 -0.000000
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3 -0.107982 -0.105279
4 -0.000000 -0.000000
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3 -0.053358 -0.008791
4 0.000000 0.000000
5 0.029560 0.004870
1 -0.398173 -0.378581
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4 -0.000000 -0.000000
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1 -0.278797 -0.472693
2 -0.278795 -0.472690
3 -0.000000 -0.000000
4 -0.000000 -0.000000
5 -0.000000 -0.000000
1 -0.000000 -0.000000
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3 -0.011117 -0.018784
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5 -0.018476 -0.031219
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10 22
2015-11-30 20:18:17 +01:00
1 0.000000 0.000000
2 -0.000000 -0.000000
3 0.073726 0.079530
4 0.238186 0.256938
5 0.122533 0.132180
1 0.000000 0.000000
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3 -0.032660 -0.074940
4 0.218265 0.500820
5 -0.054282 -0.124554
1 0.000000 0.000000
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3 -0.142248 -0.468935
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5 0.078805 0.259791
1 0.257353 -0.192076
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5 -0.000000 0.000000
1 0.242856 -0.339332
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3 -0.000000 0.000000
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3 -0.018102 -0.035006
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5 -0.030086 -0.058181
1 -0.003759 0.259663
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5 -0.020518 -0.021830
1 0.272774 -0.476927
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1 -0.009454 -0.548705
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10 22
2015-11-30 20:18:17 +01:00
1 -0.000000 0.000000
2 -0.312479 0.158451
3 0.096722 -0.049046
4 0.000000 -0.000000
5 -0.160753 0.081514
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2 -0.413634 0.356885
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5 0.001634 -0.029914
1 -0.364938 0.410713
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5 -0.000000 0.000000
1 -0.510648 -0.201011
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10 21
2015-11-30 20:18:17 +01:00
1 0.088801 -0.171489
2 -0.088801 0.171489
3 -0.000000 0.000000
4 -0.088801 0.171489
5 0.000000 -0.000000
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2 -0.066208 -0.011050
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4 0.047070 0.007855
5 -0.563091 -0.093972
1 0.065211 0.012001
2 0.016080 0.002960
3 -0.561450 -0.103325
4 0.049131 0.009041
5 -0.164296 -0.030224
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4 -0.190734 0.287017
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3 0.000026 0.000011
4 0.319796 -0.296216
5 0.078143 -0.072401
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2 0.009504 -0.007831
3 0.083907 -0.069137
4 0.007653 -0.006306
5 -0.005227 0.004306
1 -0.001380 0.000114
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4 -0.019877 0.001639
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4 -0.082857 0.356290
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5 -0.039727 0.010185
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10 21
2015-11-30 20:18:17 +01:00
1 0.178214 -0.074390
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3 0.000000 -0.000000
4 -0.178214 0.074390
5 -0.000000 0.000000
1 -0.000988 -0.019568
2 0.003239 0.067092
3 -0.008509 -0.168480
4 0.002251 0.047524
5 0.027292 0.569742
1 -0.055702 -0.035864
2 0.013608 0.008709
3 -0.479586 -0.308785
4 -0.042094 -0.027155
5 -0.141600 -0.091691
1 0.309494 -0.151563
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4 -0.309494 0.151563
5 -0.000000 -0.000000
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5 0.003999 -0.019087
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3 -0.000221 -0.019500
4 -0.003628 -0.382428
5 0.001014 0.104723
1 -0.016426 0.003204
2 -0.004280 0.000835
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4 -0.020706 0.004039
5 0.070552 -0.013763
1 0.014581 0.001845
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5 -0.000000 0.000000
1 -0.309685 -0.194678
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5 -0.000000 -0.000000
1 -0.002287 -0.001111
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1 -0.319950 -0.420163
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10 22
2015-11-30 20:18:17 +01:00
1 -0.000000 -0.000000
2 -0.350048 -0.014718
3 -0.108351 -0.004556
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5 -0.133188 0.026854
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5 -0.232755 -0.139738
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5 -0.010050 0.028223
1 -0.264458 0.481588
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10 21
2015-11-30 20:18:17 +01:00
1 0.120732 -0.150725
2 -0.120732 0.150725
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4 -0.046098 0.012418
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1 -0.043493 0.050058
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4 0.032751 -0.037696
5 -0.109405 0.125928
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4 -0.375068 0.291240
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5 -0.044523 0.067593
1 0.000000 -0.000000
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5 -0.014458 0.038376
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10 21
2015-11-30 20:18:17 +01:00
1 0.191384 0.025813
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3 -0.000000 -0.000000
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3 -0.115069 -0.122561
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5 0.390539 0.415964
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4 0.048754 0.011291
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1 -0.331987 -0.092426
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4 -0.331987 -0.092426
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1 -0.000000 0.000000
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