First atomset in PBE400 file s0024/md111.r
-13.12860603 1.96392389 -5.36840095
0.00000950 -0.00016555 0.00031358
-9.83056712 -1.72381708 -4.42680864
-0.00012979 -0.00000024 0.00021249
-17.57049534 -31.58881045 -9.32595501
0.00010843 0.00020867 0.00015821
0.98941710 7.73912742 -18.70435148
0.00001417 0.00012727 -0.00014064
8.45190924 2.06667651 13.51220897
0.00004699 -0.00019395 -0.00008488
3.14766992 -1.88268012 13.53509995
0.00001295 -0.00025449 -0.00011084
-9.92978646 -6.76590294 -15.17066659
0.00000424 0.00036724 -0.00031464
7.22759624 -12.36328785 -13.62059798
-0.00013431 0.00002240 -0.00008223
-2.28675946 15.59672432 -10.31665654
0.00003972 0.00021433 0.00027212
-0.27769544 6.21160395 -14.09014900
-0.00013203 -0.00012670 -0.00021089
-6.92352168 -13.61510277 37.94380175
0.00010420 0.00011329 -0.00008805
3.03866825 -2.58531537 6.96743883
0.00000176 0.00012797 -0.00005017
-0.74228212 -9.84346939 8.57667942
-0.00010482 -0.00012430 -0.00008120
-27.28453543 4.19376127 16.77233079
0.00025608 -0.00028417 -0.00022536
18.69150829 1.78956297 -17.53983883
0.00032057 -0.00024568 0.00018289
5.62075826 19.05864520 18.60975826
0.00004260 0.00023655 0.00025558
13.61635410 -19.50621212 -12.61929847
-0.00019381 0.00040910 -0.00007821
-24.53925928 30.82969525 0.65692058
0.00010421 0.00011480 0.00009606
-14.02591853 3.20706934 -0.55747488
0.00023588 0.00010903 0.00019218
11.32974057 -28.58477267 -1.49181820
-0.00028051 0.00004458 -0.00004066
10.04305325 -1.22962573 2.15502369
-0.00033530 -0.00008601 0.00032290
-0.30667841 17.17414187 4.82875482
0.00000359 -0.00018770 -0.00034938
3.48105962 -11.67945345 6.29345758
0.00008150 0.00011186 -0.00028286
-2.59609132 23.30893549 13.85078364
0.00060337 0.00011923 0.00034955
7.12818320 9.96267760 19.46716527
0.00000743 0.00046624 -0.00013343
0.01306083 1.05458398 8.92255931
0.00030841 -0.00017668 0.00043242
27.86364957 0.41414759 -20.76661079
-0.00035216 -0.00006357 0.00011628
-3.77829715 11.58653042 1.01319970
0.00019234 -0.00029824 0.00014058
6.38709095 13.54139113 2.49635181
0.00030768 -0.00041370 0.00013652
-12.28533810 -10.07574548 -9.09486330
0.00019919 0.00012317 -0.00004311
-9.54393160 -11.71876599 10.34314602
-0.00007966 0.00019071 0.00015089
0.83305823 -9.86570504 -2.01409691
0.00001042 -0.00016253 -0.00024825
2.99942330 -12.43864086 13.82776151
0.00032639 -0.00008307 -0.00005087
10.82446424 -12.90349004 26.45870644
-0.00007614 0.00011858 0.00002623
0.39571744 6.22666569 -4.45281945
-0.00023060 -0.00012129 -0.00001278
-4.10329339 -12.18213918 5.54782176
-0.00017998 -0.00029288 -0.00002905
-21.18998023 25.29495317 -6.14352214
-0.00004085 -0.00011534 0.00003120
21.50318835 11.17414473 -5.58087966
0.00009882 0.00033035 0.00003501
-9.54696058 6.20685508 2.07138701
-0.00025012 -0.00006945 -0.00031974
8.80867565 8.46566459 -8.50381560
-0.00010251 -0.00008714 0.00015169
8.53510685 15.71393294 8.57479437
-0.00017279 -0.00007956 -0.00021635
-6.96179140 -5.25383240 -11.11536450
-0.00024750 -0.00013107 -0.00006633
-2.87770474 2.86451831 -22.43820620
0.00029612 0.00000451 -0.00002390
4.59494432 3.20508186 -13.66991104
-0.00019866 -0.00010068 0.00021725
2.19655761 -2.58099791 -1.05930142
0.00027978 -0.00004090 -0.00026383
-5.57549499 17.90593556 5.06329611
0.00002688 0.00001998 0.00021079
5.74306902 -9.16927951 21.38408655
-0.00005598 0.00029968 0.00025459
-10.17656850 -5.71821372 -7.42384685
0.00006511 0.00020846 -0.00007071
-9.36809734 14.16790596 1.38400986
0.00003654 0.00020176 0.00014242
10.12949565 -3.14324863 -10.77251443
0.00003098 -0.00012395 -0.00008305
-16.71859841 -4.76251478 4.66274265
0.00029358 0.00015453 -0.00010226
17.02028517 1.56139674 -26.42052619
-0.00014863 -0.00024224 -0.00031797
-10.70083416 9.98275067 -3.31880999
-0.00020019 0.00026098 -0.00002815
5.65776333 -17.18626663 3.12030628
0.00001558 -0.00015683 -0.00024563
12.88237052 -18.26354811 -7.84990473
-0.00024436 -0.00012209 -0.00021541
-1.22477356 -5.44059764 -25.92169536
0.00046367 0.00036490 -0.00000645
-7.42102298 -0.53516185 -12.93216749
-0.00001076 -0.00002934 0.00015912
22.50618084 -4.47244797 16.21922506
-0.00016396 0.00010307 0.00005535
-4.63460991 5.21821733 -11.88621777
0.00023735 0.00022202 -0.00004665
14.28147822 -0.98381068 -18.04713696
-0.00005949 0.00015554 0.00007782
17.91515173 -5.38785956 0.05310336
0.00011655 -0.00014688 -0.00013470
11.62092364 7.92506152 -15.70177168
0.00016079 -0.00005435 -0.00004135
-6.53086423 -15.96973550 20.84600194
0.00010941 0.00005192 0.00001216
-6.28663562 -16.69950771 6.05593053
0.00009530 0.00003373 0.00011399
-13.65090553 2.82065934 -3.74021175
-0.00015394 0.00099448 0.00020630
-14.44935246 2.23745264 -6.69047815
-0.00011267 0.00097996 -0.00032868
-8.30699149 -0.67105061 -3.96691312
0.00009879 -0.00107017 0.00018124
-11.29194080 -0.38811780 -4.65898059
-0.00044210 0.00024167 0.00078390
-17.50691140 -30.44937867 -7.90130673
-0.00010008 0.00075839 0.00039686
-15.73585520 -32.17574548 -9.63397645
0.00011315 0.00026302 0.00039451
2.02752517 9.24988216 -18.34187029
0.00060778 0.00064623 -0.00088232
0.35151728 7.74733262 -20.48752694
-0.00075634 0.00056053 -0.00052687
7.43755508 2.44651473 11.94524523
-0.00074514 0.00054687 -0.00063123
8.82505239 0.14744545 13.47514171
-0.00005289 -0.00020796 -0.00056252
4.66590624 -2.83749046 13.20468689
0.00009410 -0.00057288 -0.00037491
2.19904090 -3.20651996 14.60250824
0.00061732 -0.00104399 -0.00184072
-8.86007279 -6.40298188 -16.67382686
0.00048159 -0.00036519 -0.00065622
-9.69795857 -8.54492537 -14.46889726
-0.00007410 -0.00144245 0.00072691
6.89216327 -12.87033236 -11.87965805
0.00017789 0.00015132 -0.00016927
7.53950102 -10.39462388 -13.84667271
-0.00076525 0.00046422 -0.00017947
-4.05612805 16.14086461 -10.73774313
-0.00073515 0.00053674 -0.00066407
-2.44373334 13.93355124 -9.67678361
0.00103129 0.00036436 0.00050711
1.14671000 7.19446819 -13.46029985
0.00008523 -0.00018480 0.00077871
-0.24277518 6.48715820 -16.07548247
0.00092000 -0.00070386 -0.00086547
-6.42948134 -15.04878104 37.20435237
0.00028844 -0.00062947 0.00036255
-5.16620106 -13.03945860 38.75372625
-0.00062501 -0.00018425 0.00030759
2.07077447 -1.43022072 8.05830816
-0.00054421 0.00000211 0.00024161
1.69292350 -3.86351262 6.33226927
0.00029092 -0.00027188 -0.00054953
-1.12140001 -8.92353951 10.17587342
-0.00043541 -0.00011928 0.00037167
1.11508618 -9.99219565 8.43267015
0.00028979 0.00059033 0.00031600
-27.61554922 5.37683834 15.33090575
0.00071948 -0.00028485 -0.00020443
-25.63045840 4.80715945 17.62410448
0.00050415 -0.00058573 -0.00001488
19.85359243 1.24941023 -16.32342323
-0.00040062 -0.00016844 0.00032190
17.01818542 0.91935856 -17.62768285
-0.00077045 0.00040781 -0.00024814
7.26722738 19.93172123 19.22493809
-0.00061573 -0.00092687 -0.00013922
5.62626311 17.32168526 19.40392768
0.00001003 0.00011744 0.00016870
12.96274269 -18.14793993 -13.63777337
-0.00038381 -0.00190115 0.00024224
13.53944794 -19.03966038 -10.83738261
-0.00021947 0.00065510 -0.00072996
-25.05149429 28.99980418 0.79656397
0.00020182 -0.00002179 0.00060520
-25.77605821 32.21107999 0.92019760
-0.00091119 0.00114143 -0.00083498
-15.35399647 4.16640108 0.37285118
-0.00053101 -0.00069316 0.00022656
-13.83847133 1.56582338 0.33880074
-0.00105902 -0.00053806 -0.00016044
12.44861721 -27.12149863 -1.90152915
-0.00066800 0.00015659 -0.00043617
12.32430498 -30.01116010 -0.55940284
0.00102100 0.00002308 -0.00009521
10.51519271 -2.70688080 0.98723269
-0.00014714 -0.00011107 -0.00053229
11.37077926 -1.26886219 3.54734464
0.00028323 -0.00064622 0.00078628
-0.31671015 17.03630058 2.95322341
0.00150262 -0.00080370 -0.00032819
-0.37235147 15.54597643 5.84564254
0.00005077 0.00006468 0.00072448
4.20705520 -10.57010869 4.89551528
0.00003611 -0.00032658 -0.00080395
4.76776741 -11.93013119 7.61800907
0.00151970 -0.00116980 -0.00090211
-2.70213268 24.89694847 14.88834775
0.00001740 0.00038476 0.00024152
-4.16833379 23.24983658 12.97537042
-0.00092670 -0.00007763 0.00009897
6.07287013 8.47616792 20.00767847
0.00000791 -0.00029385 0.00011052
7.90991326 9.36033907 17.76464544
0.00059184 -0.00003953 -0.00035919
-0.00475248 2.83686817 9.46209741
0.00001464 -0.00028089 0.00134098
-0.78373451 0.48295057 10.57285805
-0.00072168 -0.00005387 -0.00033357
28.16303282 2.25316658 -20.68465381
0.00066043 0.00025626 0.00021364
27.51561881 -0.22148515 -19.01346449
-0.00096207 0.00019772 0.00076433
-3.57456347 11.37269662 3.14272668
-0.00043142 0.00010598 0.00010551
-5.45156986 11.14994893 0.42210798
0.00009319 0.00030270 0.00146821
6.43232452 15.11053523 3.31505661
0.00003456 -0.00085795 0.00042083
6.35498495 14.06238513 0.59230627
-0.00114276 0.00104001 0.00029801
-13.20343724 -11.61261796 -8.81713164
-0.00016665 -0.00049594 -0.00047460
-11.16343010 -10.58121845 -10.66366995
0.00010341 0.00077309 0.00077212
-10.40542587 -13.24765351 9.87125431
0.00023820 -0.00109454 0.00049500
-7.91891316 -11.93315728 11.27475452
-0.00067549 -0.00038644 0.00079770
0.05622148 -8.12043801 -2.45124451
0.00034084 -0.00050628 0.00056109
-0.31551618 -10.81123490 -0.94764026
-0.00103973 -0.00007181 0.00016741
4.27966476 -11.00420394 13.95899869
-0.00030201 0.00034484 0.00036739
3.02925218 -12.82439176 15.55806954
0.00035976 0.00001934 -0.00080567
11.20317352 -13.96713285 24.87339001
-0.00107722 0.00035751 0.00056887
9.12308087 -11.91075177 26.20325830
0.00027029 -0.00076314 0.00099437
1.59982833 4.88268062 -4.99389476
0.00066397 -0.00086945 -0.00026908
0.36822116 6.39421821 -2.67395143
-0.00032711 0.00013135 0.00039549
-4.47247373 -13.95006857 6.02752474
-0.00065657 -0.00027873 -0.00046956
-3.01540092 -11.21184511 6.68151896
0.00005847 -0.00110219 -0.00037345
-21.33466633 24.09602165 -4.75130497
0.00042728 0.00047489 0.00002076
-20.57934132 24.40305215 -7.57790696
0.00022855 -0.00032229 -0.00076132
22.54196053 11.92267622 -4.26635603
0.00040325 -0.00055300 0.00037477
22.01933868 9.40549263 -5.63945338
0.00080447 -0.00013862 -0.00010128
-10.59837782 4.85334614 1.29991586
-0.00126061 -0.00000102 -0.00063576
-8.33964647 6.59106994 0.80256037
-0.00054622 0.00049034 0.00112116
7.52606492 7.39167090 -9.27011811
-0.00060318 -0.00008099 0.00046058
10.25432735 7.29442943 -8.16736297
-0.00024183 -0.00047094 -0.00024514
10.50747664 16.02219521 8.41361601
0.00070188 0.00034809 -0.00043786
7.71603245 16.48170119 7.07614936
-0.00096460 0.00005045 0.00006682
-7.71934049 -5.64865372 -12.72162612
-0.00036113 0.00060574 -0.00022574
-8.11624041 -5.64004810 -9.56381981
-0.00074527 0.00062233 -0.00106648
-3.80973749 1.75759026 -23.68668062
-0.00046137 -0.00044346 0.00017366
-3.39216080 2.53539480 -20.69064321
-0.00041525 -0.00150529 0.00076549
3.99934687 1.53718968 -14.15986151
0.00084119 0.00007278 0.00058809
5.06699444 3.94574453 -15.29134987
0.00018172 -0.00027479 0.00029346
3.11530186 -1.41030120 -0.03593054
-0.00124117 0.00022468 0.00030083
3.71568492 -3.16753468 -2.08572169
-0.00080746 -0.00062807 -0.00050296
-3.69614424 17.94548700 5.27272298
-0.00018172 -0.00042659 -0.00010334
-5.64994765 17.92426105 3.22418068
0.00074182 -0.00059012 -0.00056038
6.23078290 -10.73198802 20.39323565
-0.00077589 -0.00021614 0.00059822
3.65173854 -9.49010057 21.54482418
-0.00058927 -0.00001388 -0.00137289
-10.37907386 -4.39796551 -6.01862532
0.00015039 -0.00026487 -0.00069587
-11.34342359 -7.19541806 -7.31695501
-0.00025897 -0.00021461 0.00029976
-8.89346947 15.14360993 3.00782975
-0.00059036 0.00008055 0.00028616
-10.49790402 13.00200016 2.38736854
-0.00039485 0.00058308 0.00082064
11.57533376 -3.88933688 -9.92442110
0.00015051 -0.00107077 0.00004449
9.87625570 -4.19593806 -12.23093661
0.00069799 0.00012228 0.00141516
-15.73494159 -3.41242891 3.68169867
-0.00074420 0.00048359 -0.00048299
-17.96679707 -3.76944782 5.73960488
0.00025563 0.00093233 0.00047403
15.99902341 2.86714631 -25.52940498
-0.00017916 0.00017612 0.00048582
17.77871484 2.70734865 -27.69783885
0.00041616 0.00056919 -0.00071385
-12.58212311 9.54518737 -3.30975988
-0.00075407 0.00024205 -0.00011801
-10.51123295 11.53238272 -4.10276046
0.00027134 -0.00043551 -0.00048500
4.13375340 -16.51650262 3.85684102
-0.00006474 -0.00035483 -0.00095431
6.97782574 -16.91341158 4.31644781
-0.00087564 -0.00003876 -0.00034963
12.03079721 -19.58959138 -6.85695451
0.00021296 0.00043566 0.00002253
14.28099037 -17.65266092 -6.78698710
-0.00003400 -0.00078237 -0.00005827
-1.44795762 -4.94069254 -27.71063022
-0.00025459 0.00088220 0.00028032
-0.12304506 -3.92618932 -25.51512629
0.00010682 0.00027093 0.00097135
-8.61691610 0.73947999 -12.37534806
-0.00139035 0.00008330 -0.00048728
-7.40968726 -2.07370913 -11.86716480
-0.00002100 -0.00138306 0.00035718
22.12197609 -5.92465400 15.03094015
0.00090142 0.00112079 0.00047181
21.71058069 -2.90741407 15.50346818
-0.00030792 -0.00071492 -0.00041935
-3.21408321 5.90844808 -12.81159650
-0.00007620 -0.00017580 0.00055481
-6.07208339 4.61921175 -12.86066901
0.00020190 -0.00081387 -0.00034179
14.52163990 -0.90996628 -16.17932184
0.00038543 0.00004648 0.00058095
15.39043381 -2.30341431 -18.65772582
-0.00030504 0.00124187 -0.00062290
19.71907995 -5.86009473 -0.57234309
0.00091235 0.00114382 -0.00096459
16.84141130 -6.56878351 -0.81774776
0.00075965 0.00032925 -0.00063465
9.93510533 8.73765300 -15.31123760
0.00045594 0.00056016 0.00018175
11.86530969 8.77295339 -17.44434643
0.00024617 0.00022127 -0.00046673
-4.72260997 -15.86411298 20.72989921
-0.00049550 0.00070885 -0.00025655
-7.53395872 -14.94146132 19.59448461
0.00017324 0.00061196 0.00041603
-5.28174582 -18.24711265 6.06011264
-0.00037204 0.00048856 -0.00075954
-8.04524927 -17.15097074 5.37987628
-0.00129545 -0.00054229 0.00047165