mirror of https://gitlab.com/QEF/q-e.git
628 lines
24 KiB
Plaintext
628 lines
24 KiB
Plaintext
snapshot deisa
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starting structure
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&CONTROL
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calculation = 'scf',
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restart_mode='from_scratch',
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prefix='ser',
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nstep=2000,
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tprnfor = .true.,
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outdir = './out',
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max_seconds = 21400
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!disk_io = 'none'
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/
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&SYSTEM
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ibrav=8,
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celldm(1)=19.197998
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celldm(2)=2.0207698
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celldm(3)=3.2144896
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nat=586
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ntyp=5
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ecutwfc=25.0,
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ecutrho=200.0,
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occupations='smearing',
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smearing='gaussian',
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degauss=0.004,
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/
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&ELECTRONS
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diagonalization = 'david'
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electron_maxstep = 5,
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mixing_mode = 'plain',
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mixing_beta = 0.3,
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conv_thr = 1.0d-8,
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/
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ATOMIC_SPECIES
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Au 196.96654 Au.pbe-van_ak.UPF
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O 15.999 O.pbe-van_bm.UPF
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C 12.01 C.pbe-van_bm.UPF
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N 14.01 N.pbe-van_bm.UPF
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H 2.008 H.pbe-van_bm.UPF
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ATOMIC_POSITIONS (angstrom)
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N 2.427420 5.361463 19.019363
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H 1.506816 5.272603 18.739481
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C 3.072931 6.765422 18.854154
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H 4.140863 6.662127 19.293635
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C 3.361068 7.228558 17.348539
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H 3.789167 6.343562 16.776181
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H 4.116256 8.022482 17.314936
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O 2.243203 7.794037 16.582291
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H 1.958272 7.144472 15.829325
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C 2.142876 7.774034 19.591562
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O 0.925679 7.620361 19.670462
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N 2.798214 8.861281 20.042315
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H 3.811434 8.737665 20.103329
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C 2.198683 10.064047 20.524924
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H 1.115156 10.050183 20.324895
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C 2.396770 10.265029 22.061972
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H 1.691567 11.114199 22.326348
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H 3.469025 10.509773 22.304864
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O 2.003125 9.078402 22.813615
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H 2.726733 8.477469 23.039573
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C 2.847586 11.260993 19.792543
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O 4.081690 11.306237 19.527796
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N 1.965422 12.247590 19.626011
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H 0.937770 11.850125 19.716924
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C 2.186226 13.372038 18.724558
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H 3.280882 13.542116 18.617717
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C 1.663860 12.939066 17.369389
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H 0.653539 12.511544 17.362245
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H 2.364881 12.138156 17.006744
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O 1.663928 13.975724 16.317014
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H 2.589692 14.259468 16.256318
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C 1.612344 14.597083 19.321840
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O 0.393377 14.799176 19.486943
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N 2.507257 15.597810 19.632202
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H 3.495791 15.402438 19.391850
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C 2.056292 16.954091 19.829480
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H 1.131582 17.052094 19.318189
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C 2.026060 17.331182 21.394415
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H 1.444225 16.432640 21.751874
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H 1.413363 18.270471 21.444740
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O 3.286665 17.496391 22.018738
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H 3.676113 16.556837 22.150027
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C 2.992517 18.025568 19.184730
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O 4.241893 18.024404 19.016029
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N 2.317843 19.173406 18.798802
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H 1.311004 19.178433 18.966709
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C 2.897604 20.439145 18.354028
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H 3.913470 20.531803 18.772290
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C 3.215639 20.589378 16.848096
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H 3.935161 19.803444 16.567686
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H 3.632520 21.583331 16.741097
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O 12.255581 20.510319 15.962942
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H 11.991257 19.495622 15.872188
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C 1.986467 0.995842 18.883258
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O 0.715717 0.999129 18.904214
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N 2.666565 2.064452 19.318295
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H 3.743689 2.007274 19.391057
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C 2.014688 3.218105 19.956853
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H 0.985343 3.221614 19.570765
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C 1.911911 2.965968 21.462467
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H 1.995489 3.855658 22.096791
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H 2.730601 2.302110 21.748328
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O 0.635711 2.322034 21.798494
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H 0.103621 3.031814 22.263800
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C 3.005053 4.417750 19.642045
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O 4.227876 4.263500 19.897426
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N 7.179450 3.282130 19.624159
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H 6.167664 3.318014 19.175787
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C 7.763503 1.962448 19.767672
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H 8.815719 2.065891 19.503877
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C 7.854045 1.486913 21.226295
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H 6.978733 0.891552 21.593015
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H 7.917864 2.277107 21.935181
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O 8.972249 0.587487 21.282018
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H 9.797924 1.091152 21.066272
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C 7.045833 0.871512 19.021744
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O 5.783587 0.837174 18.901991
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N 7.863094 20.453326 18.532837
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H 8.851015 20.685476 18.761230
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C 7.445521 19.274479 17.869249
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H 6.399761 19.358724 17.944181
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C 7.774722 19.448366 16.406128
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H 8.829689 19.651200 16.276532
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H 7.211942 20.322673 16.002313
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O 7.494999 18.212473 15.684383
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H 7.679628 18.262322 14.726308
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C 8.121544 17.945133 18.515745
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O 9.371778 17.734362 18.397368
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N 7.222631 17.186293 19.114667
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H 6.274663 17.543488 19.090008
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C 7.369689 16.080737 20.050305
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H 8.467838 15.868113 20.352994
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C 6.663661 16.496670 21.362082
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H 5.575144 16.634944 21.207986
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H 7.202575 17.387592 21.683504
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O 6.751134 15.544681 22.426257
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H 7.715401 15.430749 22.723337
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C 6.779551 14.806108 19.394443
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O 5.567101 14.696727 19.169596
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N 7.659043 13.830517 19.132289
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H 8.666014 14.046898 19.339621
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C 7.402604 12.535092 18.573266
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H 6.274928 12.510432 18.549559
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C 7.746940 12.508527 16.976951
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H 7.245703 11.634380 16.541756
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H 8.818259 12.302254 16.786976
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O 7.311004 13.657318 16.339663
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H 7.978719 14.344877 16.319343
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C 7.952578 11.418582 19.490912
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O 9.149788 11.570455 19.850858
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N 7.207179 10.339801 19.633790
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H 6.265562 10.365308 19.252677
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C 7.844044 9.214983 20.266104
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H 8.952987 9.174342 20.185245
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C 7.396783 9.144972 21.771136
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H 6.317686 8.838791 21.685303
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H 7.625758 10.203379 22.096051
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O 8.070479 8.228861 22.602526
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H 8.688875 8.675645 23.248810
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C 7.234908 7.864152 19.704171
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O 5.934932 7.823670 19.491494
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N 7.993483 6.780557 19.579761
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H 9.029136 6.674880 19.596113
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C 7.309998 5.634888 19.036878
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H 6.277256 5.587263 19.417092
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C 7.163787 5.804860 17.518087
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H 6.623021 6.750499 17.364679
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H 6.519937 4.978222 17.116760
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O 8.415555 5.861270 16.840953
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H 8.579759 6.786378 16.499739
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C 8.051217 4.346480 19.359465
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O 9.278696 4.243571 19.234314
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Au 3.306187 11.937651 5.978801
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Au 3.873872 11.119332 13.345685
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Au 8.502393 10.324561 5.776443
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Au 9.369926 10.077012 13.795856
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Au 5.337914 13.948048 5.656479
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Au 3.023342 13.767175 13.459194
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Au 10.101830 15.216908 5.456767
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Au 8.367559 12.615950 13.131422
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Au 4.246005 16.861379 5.531911
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Au 2.460721 16.373001 12.837040
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Au 9.138993 18.082719 5.496297
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Au 7.845314 15.385874 12.593143
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Au 3.446181 19.428946 5.291823
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Au 1.811378 19.327873 13.013415
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Au 11.044295 20.075177 4.842430
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Au 6.604764 20.703363 13.096813
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Au 5.633936 0.786791 5.307010
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Au 5.979700 3.007609 13.048341
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Au 10.433519 2.141685 5.387339
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Au 8.640085 2.295416 13.390030
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Au 4.966273 3.414605 5.640762
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Au 5.092053 5.798298 13.675469
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Au 9.760829 4.898777 5.689817
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Au 10.613968 4.177165 13.713146
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Au 3.615343 8.944203 5.952765
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Au 4.524257 8.563354 13.696953
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Au 8.961031 7.521405 6.241008
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Au 9.765803 7.175376 13.573814
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Au 4.001700 13.363942 8.250558
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Au 9.355373 11.235857 8.250822
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Au 3.196070 16.307913 8.335014
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Au 7.530559 17.560210 8.513241
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Au 2.416370 18.214220 10.573010
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Au 7.132724 19.647443 10.454686
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Au 1.985525 -1.594527 7.953372
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Au 6.757220 -0.149838 7.847536
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Au 3.834216 4.331869 8.139960
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Au 10.536549 2.960433 10.735467
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Au 4.391031 6.159091 5.870266
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Au 10.859876 8.446247 8.592723
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Au 5.259713 9.997847 8.315435
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Au 7.863041 9.078772 8.602672
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Au 2.168626 12.850482 10.693768
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Au 7.947127 11.342380 10.605289
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Au -1.616466 14.678629 7.842033
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Au 3.930065 14.888819 10.515488
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Au -0.540724 18.229143 10.462094
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Au 5.682038 16.990233 10.516864
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Au 1.282752 20.803430 10.736525
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Au 6.115328 22.699895 9.189529
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Au 1.251652 1.636692 13.218154
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Au 7.935538 3.619269 10.867867
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Au 4.545265 6.803682 11.243636
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Au 10.026423 5.737125 10.228039
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Au 3.437783 9.665789 10.739171
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Au 9.210590 8.528323 11.391382
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Au 2.382440 10.880356 8.385180
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Au 6.005577 11.120020 6.099135
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Au 1.113447 13.985355 7.949032
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Au 6.785425 12.583406 8.245848
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Au 0.177986 16.754961 8.141812
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Au 6.002614 15.541611 7.977449
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Au -0.666271 19.550445 7.694657
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Au 4.706897 18.503150 8.142552
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Au 1.111441 1.132529 7.796418
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Au 4.044426 0.615623 7.981471
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Au 0.636917 3.973770 8.114982
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Au 7.762127 4.168513 8.264581
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Au 3.440249 7.642163 8.804394
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Au 6.149513 6.632281 8.706814
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Au 0.529870 12.264101 5.935990
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Au 1.057613 11.927703 13.132745
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Au 8.014809 13.216566 5.445390
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Au 5.796393 13.187726 13.062734
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Au 2.568493 14.665241 5.604514
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Au 0.336057 14.522205 12.972034
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Au 7.148917 16.113175 5.435018
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Au 4.974306 15.915369 12.840692
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Au 1.648910 17.398493 5.493651
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Au -0.097544 17.204603 12.804073
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Au 6.352452 18.709265 5.713577
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Au 4.482590 18.828277 12.447460
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Au 2.885465 1.431318 5.349397
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Au -0.794538 -0.245149 12.649924
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Au 8.348984 0.298603 5.107892
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Au 4.034054 1.068318 13.253450
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Au 2.304677 4.167205 5.584775
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Au 3.168199 3.549783 13.588101
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Au 7.823670 2.994898 5.605942
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Au 7.959510 5.138155 13.399661
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Au 1.618969 6.803417 6.251803
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Au 2.286844 6.208834 13.409610
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Au 7.053347 5.477723 5.923449
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Au 7.170719 7.730377 13.811467
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Au 1.125168 9.662878 5.848517
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Au 1.782702 9.214877 13.325788
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Au 6.415848 8.259765 6.404576
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Au 6.515704 10.501518 13.597203
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Au 4.857887 11.855153 10.468074
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Au 1.322974 15.645912 10.247724
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Au 4.430699 20.509102 10.449023
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Au 2.883480 2.383720 9.738709
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Au 5.164059 4.035594 10.661805
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Au 7.350110 6.624767 11.106579
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Au 6.200314 9.134442 11.024027
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Au 9.413477 13.839672 10.457702
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Au 6.895124 14.150034 10.518981
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Au 7.375405 18.074358 12.581607
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Au -1.416141 1.256155 9.186513
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Au 12.577215 4.997061 10.396264
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Au 11.678566 7.553155 11.142404
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Au 10.784575 10.576925 10.612962
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O 8.178642 8.722848 16.779568
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H 7.814198 8.882607 15.913834
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H 8.924147 9.327697 16.833703
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O 9.511004 15.333486 16.787664
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H 10.359010 14.946287 16.459522
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H 9.757707 15.928916 17.530100
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O 4.729975 14.395943 16.760729
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H 4.860295 14.468864 17.770717
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H 5.450788 13.879995 16.402953
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O 15.400109 12.700619 31.311351
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H 14.521834 12.305800 31.585835
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H 15.422864 12.576262 30.339941
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O 10.639210 -1.334881 33.509711
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H 10.360492 -1.276174 32.526553
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H 11.044348 -0.411982 33.517543
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O 3.718257 -5.619489 -0.369993
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H 4.414919 -6.340493 -0.733984
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H 3.669700 -5.662141 0.586106
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O 1.128253 17.984081 16.129262
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H 0.207791 17.698960 16.321407
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H 1.720434 17.244767 16.311723
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O 0.775260 9.945723 16.555091
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H 1.591029 9.367703 16.362365
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H 0.709558 10.552742 15.843771
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O 0.391134 4.348777 16.752686
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H -0.435163 4.846399 16.739986
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H 0.792945 4.752354 15.974584
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O 9.575564 1.539720 16.208163
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H 10.412404 0.996948 16.210491
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H 9.891324 2.458472 16.530431
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O 5.094858 3.185984 16.562341
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H 5.717863 2.539716 16.084653
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H 4.310708 3.153710 15.970403
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O 3.968584 9.605833 3.038746
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H 3.550196 10.500512 3.272849
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H 4.874297 9.644145 3.501808
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O 6.780980 15.751536 26.443663
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H 6.740657 14.948827 25.840560
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H 6.638102 16.434068 25.712764
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O 3.289698 11.255860 27.530011
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H 4.060185 11.766939 27.851168
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H 2.524666 11.886903 27.768193
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O 7.338098 5.427398 25.915068
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H 6.388648 5.785122 26.008256
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H 7.524209 5.250007 24.913389
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O 5.837405 10.278787 24.477612
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H 6.292497 9.912703 25.287676
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H 6.106861 9.792738 23.700939
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O -1.984419 9.349076 29.941259
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H -1.400160 9.890900 29.417585
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H -2.859307 9.336323 29.323127
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O 8.721737 8.950765 2.089027
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H 9.507512 8.372533 2.073485
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H 8.379253 8.798997 1.206693
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O 11.368310 6.218465 22.519604
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H 10.722873 5.469574 22.451499
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H 10.967564 7.052342 22.131982
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O 8.018196 11.922305 31.449466
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H 7.043134 11.800383 31.482063
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H 8.328241 11.055354 31.122435
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O 8.720202 14.598830 30.812760
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H 8.534567 13.594240 30.929126
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H 9.664942 14.731388 31.111851
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O 1.000568 2.949516 2.615987
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H 1.715079 3.304377 3.193901
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H 0.590265 3.735757 2.133869
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O 4.717174 -3.581459 30.341052
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H 5.419566 -3.896727 31.009297
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H 3.883392 -3.681638 30.784661
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O 9.628958 0.375113 28.207675
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H 10.262965 1.095576 28.113375
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H 9.767496 -0.240855 27.491328
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O 4.504561 -4.430804 2.372973
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H 4.091454 -3.530833 2.205652
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H 5.437029 -4.363086 2.070500
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O 4.983710 16.770731 15.272842
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H 5.857037 17.249107 15.503405
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H 5.025890 15.928863 15.852556
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O 7.420385 5.203466 2.828610
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H 8.331522 5.527624 2.709593
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H 7.440970 4.396725 2.208356
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O 0.987196 17.823264 24.248425
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H 2.004067 17.605825 24.581542
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H 1.111129 18.760754 23.865883
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K_POINTS {automatic}
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4 2 1 1 1 1
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