First atomset in PBE400 file s0030/md057.r
-0.83558533 16.63106056 0.10806040
0.00003060 0.00018410 0.00003774
10.80728478 1.43491864 10.95538753
0.00011934 -0.00013318 -0.00021700
2.00870103 16.89307311 -15.77264388
0.00017100 0.00031137 -0.00013456
8.83241210 -10.62436318 -2.25392194
-0.00014631 0.00006105 -0.00015755
-0.84929772 12.97552581 -31.36562223
0.00060188 -0.00018856 0.00022561
-4.26565283 8.12631483 4.17120767
-0.00016826 0.00010879 -0.00012971
-15.38020923 20.55169519 10.76901097
0.00005228 0.00022799 -0.00017864
3.15456944 -11.64562925 9.06345951
-0.00014495 -0.00031875 -0.00004024
-25.54792938 5.42351382 11.42833173
-0.00024945 -0.00048685 0.00013130
-8.48230740 -5.13384748 -1.99973268
-0.00024057 0.00024071 0.00005616
-11.28638980 3.49423212 1.46963274
-0.00017413 -0.00016279 0.00019722
-16.36783324 22.45143896 18.38731024
-0.00002920 -0.00007024 0.00006563
-9.39888018 9.70915799 -8.33832364
0.00001463 -0.00014328 0.00013602
-9.14856920 16.78537491 -9.64055873
-0.00007581 0.00009145 -0.00042410
22.64847642 10.76553506 -3.19302290
-0.00012886 0.00003813 -0.00024982
-29.54146638 16.06115376 7.05728884
-0.00009284 -0.00001720 -0.00000295
-18.56662031 -0.35450515 13.56679314
-0.00011801 -0.00045481 0.00024308
4.06251145 -12.90221238 -0.42604837
0.00022316 -0.00024073 -0.00012436
-13.05318477 16.37643473 -12.94030516
-0.00008266 0.00016163 0.00010285
16.80330826 -27.05787351 -12.42741679
0.00010617 -0.00002175 0.00016791
28.10182563 4.39439087 -8.97426374
0.00019089 -0.00011092 0.00017741
18.09023134 -12.73701115 -14.89038404
0.00027893 0.00034593 0.00005289
3.10840069 -4.46837949 -4.93510665
0.00003116 0.00019806 0.00022593
0.07189942 -3.08831238 10.82682480
-0.00026107 -0.00007821 -0.00006509
10.93208021 11.12859535 -21.04225784
0.00041966 -0.00013556 -0.00031312
5.27581897 0.81458376 6.11420124
-0.00025423 0.00000022 -0.00004920
14.24777719 8.02321824 0.76373565
-0.00019816 -0.00000132 0.00024036
-16.90835282 4.81270915 9.28504399
-0.00005489 0.00000346 -0.00008751
-2.33845407 0.41719668 4.62304438
-0.00015581 0.00010167 0.00004269
-9.22804982 -1.06769768 -15.84289439
0.00013500 -0.00017292 -0.00016152
-0.51612731 -19.53411117 0.09142883
0.00009826 0.00015080 0.00010421
12.62725304 -4.01596975 -20.78859649
-0.00024173 -0.00036964 -0.00007507
-16.08608181 -21.04519245 2.25370156
-0.00006491 0.00005837 -0.00006778
-6.88497541 26.63526440 5.49041314
-0.00016373 -0.00006056 -0.00049533
12.33822180 -20.67137124 -4.08865821
-0.00023328 0.00031901 0.00013484
-10.86578928 15.33483472 5.74624739
-0.00014997 -0.00007474 0.00032954
7.47818689 -2.55763795 1.51519359
0.00026016 0.00018458 0.00020703
-1.77310195 -5.04260623 5.06765148
-0.00037510 -0.00025183 -0.00000695
-18.35191872 -13.10570677 4.85547675
-0.00002183 0.00009668 0.00035315
16.19403075 -10.15436472 -1.80361765
0.00025009 -0.00011189 0.00014372
12.07596418 -3.52277936 -5.79333592
0.00010498 -0.00002123 -0.00030589
0.50892605 -0.27219208 19.16117429
-0.00012005 0.00029773 -0.00009926
-8.80450179 24.33596326 -8.20722744
-0.00035253 -0.00018488 -0.00030387
13.63699859 -15.69547384 -13.45610713
0.00031584 0.00005788 -0.00012891
-3.10678808 -11.25749052 1.05932879
0.00008972 -0.00028554 0.00014252
5.44055988 5.26941356 -1.13516305
0.00021782 0.00032794 0.00000501
-8.37819709 7.01928304 -4.16638150
0.00025556 0.00005712 -0.00019811
6.11963153 -4.40348444 -17.02176582
-0.00015215 0.00004571 0.00023259
0.58972035 -16.63406244 -18.53145632
0.00003665 -0.00004209 0.00014046
-6.94541998 4.62382344 12.14095517
0.00023535 -0.00011753 -0.00002225
2.67603137 -7.15770476 14.37407391
0.00010856 0.00017865 0.00006738
0.77786991 2.13328026 31.71403589
0.00002812 0.00017711 -0.00019777
9.61313850 -12.94953555 -6.73549917
-0.00038649 0.00006938 0.00011446
-16.82035607 -10.00829757 12.76033845
-0.00019524 0.00020611 -0.00019285
-23.51040126 4.33735899 16.18725298
-0.00000364 0.00002062 -0.00038479
-3.60874019 -2.45943619 15.10265939
-0.00029072 0.00008831 0.00023337
8.11734624 5.58164960 -29.27261409
0.00021025 0.00025059 -0.00009441
27.63219430 -6.44279780 23.55435362
-0.00009614 0.00043515 0.00017234
20.23278394 -4.18380537 20.16011498
0.00018525 0.00009879 -0.00002817
17.20965750 -9.91579825 -6.63680105
0.00003872 -0.00004887 0.00032788
20.23024049 -17.26054870 -3.48813092
-0.00002223 0.00038162 -0.00011852
-39.64079174 -8.16010796 3.50163311
0.00019385 -0.00021897 -0.00005416
-1.03561454 10.51446533 11.28962290
-0.00021090 0.00014734 0.00029749
-13.77172263 -15.66425259 6.13721050
-0.00004917 -0.00014076 0.00026641
1.18225269 16.21631764 0.14715885
-0.00017833 0.00067802 0.00007864
-1.63151958 14.99682800 0.48707078
0.00078955 -0.00004243 -0.00000984
11.65527372 1.84328525 12.51946394
-0.00020288 -0.00075920 0.00056337
9.80062637 2.91418440 10.64013959
0.00015851 0.00042881 0.00077337
0.47035143 17.40718205 -16.78768794
-0.00110414 0.00062553 -0.00060816
3.61325573 17.55515175 -16.43627846
0.00023945 -0.00003030 0.00036589
8.40905803 -8.74722752 -2.35441017
0.00096407 0.00080997 -0.00038817
9.35579227 -11.02624701 -0.49133443
0.00015046 -0.00003220 -0.00078042
-1.00865018 11.89232095 -29.80925425
0.00062246 0.00021763 -0.00026138
0.42037584 14.34956690 -31.31817166
0.00020409 0.00105018 0.00035238
-2.52942453 7.81905179 4.70960147
0.00072113 -0.00094557 -0.00044810
-4.87778363 9.03951541 5.64544196
0.00010546 0.00045054 -0.00015809
-14.22807580 18.98891370 10.86305771
0.00159863 0.00025901 -0.00079797
-14.34129066 22.05423082 10.94779878
0.00034504 -0.00030028 -0.00024840
4.38776267 -11.91844634 10.44123998
0.00042340 -0.00034761 -0.00031198
2.88080190 -9.85907008 8.69847268
0.00087995 0.00028964 -0.00000996
-24.41165650 4.38986807 10.25597477
0.00082964 -0.00091131 -0.00027451
-24.87133580 7.14005367 11.29922527
-0.00166543 -0.00095684 -0.00087551
-9.83611570 -4.50498533 -3.16491454
0.00091617 -0.00003938 0.00023193
-9.11804822 -5.06469964 -0.30561434
-0.00101271 0.00000270 -0.00079645
-10.07538277 2.94460141 2.92026304
0.00074851 0.00072047 0.00068617
-10.31523179 5.20153511 1.19498341
0.00057265 -0.00058896 -0.00085980
-17.92085316 21.42343815 18.67548597
0.00086941 -0.00135383 0.00073512
-15.67356996 22.22534960 20.01262882
-0.00009569 -0.00034698 -0.00082896
-8.29739881 11.07092796 -7.72848627
-0.00012390 -0.00005637 -0.00002112
-11.32968914 10.03288128 -7.82003932
0.00059945 -0.00016823 0.00031331
-8.18615131 17.63962636 -10.95623159
0.00002769 -0.00065432 0.00073989
-8.19324207 15.39404585 -8.63689531
-0.00035206 -0.00078697 0.00029130
21.77027430 9.20452494 -3.44095773
0.00069253 0.00074807 -0.00049076
24.35327279 10.34974968 -2.72706073
-0.00004611 0.00038977 0.00031245
-29.59516909 17.41801044 8.42105533
0.00006993 -0.00070761 -0.00004065
-28.81518187 14.37181191 7.68127088
0.00020049 -0.00015024 0.00071211
-20.07565309 -1.18742361 13.02176778
-0.00049303 0.00126912 -0.00017856
-17.19696793 -1.48308529 13.01740438
-0.00014486 0.00026968 0.00086283
4.15208922 -12.74025049 1.48023192
-0.00017862 0.00057166 0.00012449
5.36947599 -11.75209535 -1.24017093
-0.00012452 0.00000441 -0.00037188
-14.33983053 15.14356690 -12.31246142
-0.00036575 0.00024995 -0.00030039
-11.50967374 16.30301181 -11.75732663
-0.00073417 0.00023733 -0.00044942
18.07766471 -26.45213803 -11.09448795
0.00001906 -0.00023032 -0.00016760
16.10817801 -25.65448162 -13.63120670
-0.00018867 -0.00005329 -0.00005345
27.91376057 2.52290920 -9.45161406
-0.00054834 -0.00008911 0.00036012
26.38647212 4.83777992 -8.22320241
-0.00035798 0.00015546 0.00169188
16.52389165 -13.33314880 -14.29583514
-0.00042563 0.00064948 0.00063620
19.56131943 -12.78815358 -13.61050338
-0.00083846 -0.00016571 -0.00014519
1.92966635 -2.91501944 -4.53101696
0.00013951 -0.00026197 -0.00062096
3.16675604 -5.33701829 -3.33257645
-0.00023614 0.00106008 0.00001880
0.22323832 -1.37283522 10.30516287
0.00094221 -0.00023417 0.00026385
1.05066975 -4.32052269 9.58911222
0.00093838 -0.00041279 0.00040487
12.35650447 10.20329699 -21.93502793
0.00105314 -0.00016977 0.00024776
11.60045507 12.69736540 -20.19993810
-0.00011150 0.00013093 0.00099972
5.72829260 1.48374769 4.42114208
-0.00249064 -0.00017318 -0.00011351
5.95697136 2.16929782 7.24211267
0.00063121 -0.00040180 -0.00004096
14.68215513 8.34409215 -1.06837256
0.00088984 0.00047354 0.00025067
15.80702259 8.23043167 1.71766220
-0.00015824 -0.00003866 -0.00037579
-17.62034467 4.91137589 11.07109841
-0.00025812 -0.00083072 -0.00067411
-16.54265902 6.50141272 8.72216797
-0.00068037 0.00059169 0.00069112
-1.55008997 1.00483429 3.04509221
0.00085062 0.00120372 -0.00044841
-1.80438222 -1.38100860 4.58591870
-0.00031337 0.00045541 0.00001849
-8.56508861 0.48653291 -16.58193204
0.00014995 -0.00044910 -0.00106867
-10.81373116 -0.31527478 -14.98892035
0.00121883 -0.00099642 0.00069070
0.20437447 -20.66519696 -1.21821150
-0.00071513 -0.00047989 0.00041806
0.81414015 -18.53000635 0.86362756
0.00069709 -0.00062569 0.00072392
12.34703474 -5.57708440 -19.64537734
0.00023568 -0.00016358 -0.00063029
12.87566715 -2.77636648 -19.40128763
-0.00088607 -0.00032926 0.00024359
-14.28881054 -20.62848317 2.54979257
0.00039434 0.00033473 0.00075853
-16.74099462 -19.51676262 1.12815502
-0.00137466 -0.00035336 0.00063130
-6.49489491 28.39892684 5.63211694
-0.00106316 -0.00048808 -0.00033194
-5.25256769 25.92286193 4.55169986
0.00099922 0.00082846 0.00015393
12.21021935 -20.95528274 -2.32276773
0.00017011 -0.00092012 -0.00129910
13.39595402 -21.97707158 -4.95688549
-0.00014916 -0.00070082 0.00022241
-11.69640084 15.71997159 7.49648861
0.00019291 -0.00110662 0.00038373
-9.01772462 15.47783226 6.09932070
0.00071268 -0.00005867 0.00076362
7.31096801 -0.84669723 2.46857985
0.00034507 -0.00007619 0.00011993
9.14495007 -2.81078279 2.22553160
0.00039981 -0.00033499 -0.00096492
-1.83034667 -5.39381672 3.27707685
-0.00007207 -0.00041148 -0.00001566
-3.44015109 -5.85972611 5.59550972
-0.00042399 0.00120425 -0.00061980
-18.83115781 -12.29456099 6.45638267
0.00053321 0.00063142 -0.00097214
-17.09174519 -14.44288833 5.17323543
0.00009639 0.00061445 -0.00027899
15.93952169 -8.24574451 -2.05574690
0.00058651 0.00023761 -0.00098160
17.41790569 -10.47802741 -0.44300614
-0.00076109 0.00004084 0.00006725
10.50609065 -2.65581444 -6.40648108
0.00005377 -0.00064014 0.00018739
12.32252673 -4.85889657 -7.10219052
-0.00001691 0.00058742 0.00026414
-1.15256020 -1.16162893 19.40056682
0.00027099 -0.00003631 0.00007362
0.35479843 0.74405695 17.60115404
0.00028189 0.00014119 -0.00058570
-7.48430407 25.38792090 -9.06142900
-0.00024191 -0.00031656 0.00054434
-8.19456952 22.53981688 -8.31851417
-0.00008323 0.00054305 -0.00023047
14.28623952 -17.36104388 -13.30212969
0.00012423 -0.00130948 0.00076306
13.29254477 -15.24430974 -11.69287987
-0.00076031 0.00062603 0.00024420
-2.28022018 -12.14029177 -0.44634060
-0.00018170 -0.00038321 -0.00034539
-3.92255662 -12.61174530 2.08117253
-0.00061413 0.00044794 -0.00036071
5.43007230 7.07483880 -1.07035601
0.00093559 0.00068526 -0.00007582
6.14046764 4.64775750 -2.82653111
0.00015199 -0.00000966 0.00028832
-8.80491922 8.17645608 -5.64876458
-0.00089046 -0.00075324 0.00017140
-9.31607663 5.39854324 -4.31576218
0.00094201 -0.00074005 -0.00001332
7.17350546 -3.89216859 -15.52227216
-0.00006108 -0.00014656 -0.00101595
5.68213034 -2.63375156 -17.55636294
-0.00003097 0.00025743 -0.00017026
1.21492565 -17.56847769 -17.03913375
0.00019976 0.00013125 -0.00092447
2.01238071 -15.37764328 -18.87522463
-0.00056721 0.00017051 0.00009877
-5.18491016 5.07033455 11.49481702
0.00071146 0.00039482 0.00014275
-7.17579021 5.99596996 13.36767006
-0.00023854 0.00045025 -0.00021983
2.81800776 -5.96838766 15.91401832
0.00040286 0.00070043 -0.00013548
1.71066047 -6.17080652 13.15055211
0.00052358 -0.00039754 0.00004675
2.54250133 1.65145324 31.33480975
0.00140989 0.00100575 0.00081079
-0.38687489 1.77538239 30.42874394
0.00028917 0.00025246 0.00063050
8.90475515 -14.77386208 -6.39431806
0.00005475 -0.00034282 0.00056523
9.93987413 -12.18064727 -5.07322095
-0.00005978 -0.00032921 -0.00020432
-15.74527522 -10.86384403 13.85334786
-0.00109423 -0.00091066 -0.00023724
-17.86542232 -8.88080778 13.74181981
-0.00025939 -0.00096065 -0.00110614
-24.38843157 4.68036048 14.55545871
-0.00035609 -0.00015346 0.00000066
-24.88249578 4.51349580 17.50864062
0.00034438 -0.00054668 0.00023033
-1.94649786 -2.52867221 14.37539595
-0.00066460 0.00035239 -0.00054791
-3.40256713 -3.12599398 16.93485076
0.00146677 0.00073568 -0.00061552
9.60472056 4.32778788 -29.34483178
-0.00014566 0.00037864 0.00051190
6.71487023 4.97000140 -30.44271251
0.00053696 -0.00077521 -0.00012050
28.80557374 -7.64340977 24.64587708
-0.00020070 -0.00047888 0.00025645
28.39462286 -4.83252701 24.05193454
-0.00022572 -0.00024235 0.00068288
21.19874836 -5.60214321 20.99262902
-0.00073026 -0.00030656 0.00068158
18.43621907 -4.43212400 20.60035164
-0.00058355 -0.00037598 0.00004971
19.09309209 -10.26515109 -6.99637925
0.00011719 -0.00080557 -0.00046753
17.01465446 -10.07204004 -4.72370884
-0.00001399 -0.00066013 -0.00085981
18.40616762 -17.08348560 -3.39482103
-0.00031258 -0.00004298 -0.00044639
20.99434466 -18.10451033 -2.00972982
-0.00023699 0.00030027 0.00089976
-40.02339173 -6.68765944 4.64965432
-0.00015046 -0.00058094 0.00005373
-39.56620665 -9.69802723 4.44062129
0.00021634 -0.00075693 0.00001545
0.49379826 11.16996921 10.28052708
0.00042496 -0.00122600 0.00018967
-1.14513479 11.59817435 12.95288202
-0.00067110 -0.00103261 0.00014086
-13.51253647 -14.52510608 4.67052225
0.00060666 0.00048661 -0.00028641
-12.42021755 -15.50660716 7.29066406
-0.00115317 0.00005458 -0.00027609