First atomset in PBE400 file s0013/md117.r
-6.42963991 -8.44135056 10.45843843
-0.00040535 0.00001035 0.00007443
11.29794462 -3.65743026 29.53908552
-0.00014067 0.00007133 0.00014714
9.07747955 -13.95920913 13.03400439
0.00005337 -0.00035403 0.00012895
-13.33879667 -18.74947271 2.68965211
0.00023260 0.00020241 -0.00013211
-6.31960745 -5.87681506 25.34511363
-0.00010623 0.00007246 0.00009688
17.23381934 -19.50012180 -4.56578605
0.00060907 -0.00007130 0.00004060
23.88471917 12.56012436 -7.70018219
-0.00037867 -0.00014200 -0.00007230
-0.86173835 5.84800624 26.42570293
0.00004394 0.00002585 -0.00002772
-2.64023637 10.66276532 3.58708123
-0.00015220 0.00009422 -0.00005408
-33.46570191 1.14285199 5.33043281
0.00008675 -0.00004250 -0.00003855
-7.85229256 4.21397025 9.98718003
0.00012191 0.00004179 0.00014545
22.57298561 26.84188566 7.58459635
0.00026621 -0.00005406 -0.00009541
-9.78523142 18.45869735 -9.41874801
-0.00007913 -0.00034137 0.00022509
-18.86277869 22.34134550 7.40313595
-0.00005385 -0.00002769 0.00013081
9.61828674 12.21697426 -25.22272408
-0.00002821 0.00008867 -0.00020888
14.99781562 -7.70240992 6.13269210
-0.00023185 -0.00016121 0.00021347
-5.59075117 -1.45013350 4.23444634
0.00022712 0.00012837 0.00028410
33.71958628 0.74314538 -13.77942684
-0.00015813 -0.00016235 -0.00045019
7.56937997 -30.28308998 6.93621060
0.00015416 -0.00005491 0.00010008
1.06889634 16.79293560 29.63052612
-0.00007264 0.00002030 -0.00008758
-13.51867866 7.28884660 -1.94733696
0.00015942 0.00006964 0.00002939
8.22658567 18.85553597 -8.94742020
0.00018483 0.00002142 0.00040462
2.27966014 -8.26390714 -22.29424988
-0.00030911 -0.00031986 -0.00001647
20.42111412 -9.24582293 -0.52194977
0.00023998 -0.00001167 0.00000092
26.05800202 -21.33158927 -0.59399339
-0.00019070 -0.00000318 0.00014027
5.48982715 12.61920655 14.94881086
-0.00019945 -0.00022292 0.00038576
-7.32777769 -0.99355530 11.14516877
-0.00041900 -0.00038440 -0.00007717
-2.78854928 -1.48250125 -14.73310863
0.00045132 -0.00032446 -0.00001808
24.39026780 -3.87185945 -11.66162998
0.00012573 0.00010620 -0.00017042
-5.29117153 -13.31624528 -2.72822438
-0.00030685 0.00012099 -0.00028204
3.58807843 -18.78235191 -4.93636317
0.00003371 0.00005372 -0.00028896
-14.39265326 -2.20177367 23.11191559
0.00007526 -0.00010967 0.00024739
-2.86157876 -16.16224463 9.64134382
0.00011683 -0.00018472 0.00029456
-6.84899545 7.04338045 5.67583400
0.00024692 0.00022610 -0.00020234
-15.70377567 -10.69788137 3.80690954
0.00022476 -0.00000017 -0.00007197
23.04396929 -2.73765623 20.03129795
0.00008200 -0.00032111 0.00034829
0.31217875 10.59018949 -12.22672000
-0.00024972 0.00000087 -0.00013817
4.24241156 11.69741732 -1.62562838
-0.00017130 0.00020566 0.00005396
-4.96970407 -25.30145834 -1.90572999
-0.00030657 0.00025297 0.00009902
-3.33016589 26.59232309 -0.76133989
0.00003389 0.00048914 -0.00013434
42.81253018 -21.55952011 -9.06074153
-0.00006259 0.00019354 0.00033463
9.27669668 0.37565186 -8.72363610
0.00022652 0.00007553 -0.00007363
14.41153088 20.83183218 -4.83224614
-0.00021357 0.00004497 -0.00020203
-19.66915935 3.69925271 9.99997229
0.00035477 -0.00025012 0.00016243
-2.48504560 13.89896960 -14.96593286
-0.00014018 0.00025485 0.00005633
-32.00102632 -15.34914685 23.87923928
-0.00002957 0.00039664 -0.00024068
-16.15585412 -7.12357483 -4.14332851
0.00002411 0.00007694 -0.00020010
-15.08245565 5.48966942 -6.85671706
-0.00001689 0.00014034 -0.00027009
-9.05923865 11.45662921 17.72320421
0.00001859 -0.00026283 -0.00015640
-18.86176774 8.95882560 -37.72810311
-0.00003844 0.00031139 -0.00031309
-24.83712666 17.26863985 -7.58191093
-0.00019881 -0.00018268 -0.00041129
-7.19263860 7.70350133 -9.96507180
0.00004282 -0.00034900 0.00011598
24.56731199 1.10922540 14.41850579
-0.00021128 0.00025821 -0.00003852
-6.14017803 -8.14671237 -30.65939048
-0.00000614 -0.00022230 -0.00005067
-0.03429413 -14.64009078 -4.38382845
0.00013848 0.00001638 0.00023196
-19.02881421 19.54758166 21.80742338
-0.00037888 -0.00020193 -0.00022352
13.08289364 17.13507619 -0.59720246
0.00010035 0.00015538 -0.00017667
12.00045403 1.93465426 -4.02834488
0.00020709 -0.00005091 0.00021157
-12.67445343 -17.57728013 -14.70396410
0.00047252 -0.00002595 -0.00013300
6.94697123 1.29716565 -20.98366787
-0.00042676 -0.00013625 -0.00018503
4.37055251 8.03120068 27.46121154
0.00014033 0.00002736 -0.00009846
13.54120921 -12.36790598 -12.59030344
-0.00019801 0.00018123 0.00016644
-10.93531095 -12.47753943 5.51120473
0.00031674 0.00020193 -0.00008257
5.39617750 -6.75579791 -12.09675422
0.00004235 0.00023125 0.00019485
-4.79478902 -8.84065570 9.67081537
0.00048725 0.00039184 -0.00069239
-6.34722047 -7.99716721 12.24206893
0.00036317 -0.00052461 -0.00035746
11.25292889 -2.69918292 31.06466307
-0.00051682 -0.00021628 -0.00025924
11.72922813 -2.39879867 28.27952232
0.00090531 0.00001694 -0.00053660
7.71880734 -12.90804157 14.13175986
0.00052169 0.00050123 0.00084397
10.51035885 -12.66378594 13.01444903
-0.00061284 0.00076454 0.00060097
-13.57416302 -17.85859160 1.17782889
-0.00099704 -0.00046196 -0.00039529
-13.19418859 -17.93035681 4.39649290
-0.00070979 0.00034194 0.00070976
-6.76615415 -6.74882932 27.04817893
0.00015554 0.00003526 -0.00077623
-7.89594537 -6.35614323 24.46147758
0.00032375 -0.00046416 -0.00070485
18.41008323 -19.33078204 -3.16238904
-0.00038457 0.00062982 0.00043077
17.54772799 -17.96442809 -5.59681849
0.00072351 0.00008846 0.00072214
22.77771955 14.23362031 -7.58543416
0.00022370 0.00022321 -0.00019421
23.68590054 11.49470379 -6.10543342
0.00016428 -0.00030095 0.00049380
-0.62336552 5.20993965 28.30614148
-0.00091039 -0.00012066 -0.00030045
-1.33200569 7.52907082 26.84442426
0.00139795 0.00097483 0.00038902
-3.15598062 11.58125204 5.22867824
0.00152281 -0.00090430 -0.00055226
-2.89779775 12.12045710 2.35004325
-0.00029204 0.00029012 0.00036778
-34.22143069 2.07229289 6.77291882
0.00020489 -0.00064411 0.00021537
-33.71318752 2.19990412 3.79822651
0.00045443 0.00116077 -0.00044337
-6.57863873 4.62786988 8.65066009
-0.00062755 -0.00038309 0.00017354
-9.31941252 4.85634002 9.10735731
-0.00028665 0.00033120 0.00010240
24.15860499 26.97703339 8.62703378
0.00006343 0.00052678 0.00080866
21.47649787 28.18680969 8.30421902
-0.00010084 -0.00079123 -0.00003180
-9.04583684 18.85964895 -11.10410575
-0.00000264 0.00034507 -0.00077765
-11.66501116 18.64050252 -9.41802767
-0.00016898 0.00054486 -0.00011055
-19.49342151 23.56949784 8.58544913
0.00141296 0.00038199 0.00101045
-18.98048008 20.58047968 8.11190947
0.00038982 0.00044687 0.00070904
11.24876163 13.03993032 -25.55122960
0.00088707 0.00018545 0.00083126
8.31875338 13.39940760 -26.21344366
-0.00027772 0.00008920 0.00021891
15.69771049 -7.67613130 7.90657637
0.00088783 0.00033093 -0.00005293
13.90538732 -6.26313254 5.91184494
-0.00027485 -0.00074887 -0.00071179
-7.26832597 -0.63520033 4.74318698
-0.00056828 0.00096941 -0.00009373
-5.91052875 -3.12663215 3.32840522
0.00024462 0.00005320 0.00118209
33.44111134 -0.06465591 -12.10230253
0.00067437 0.00045964 -0.00081263
32.09394326 0.40116472 -14.56272093
-0.00047043 0.00149329 0.00003819
7.45879596 -31.68208236 5.60567702
0.00025664 -0.00004027 0.00001933
9.00593690 -29.22184638 6.50418689
-0.00036204 0.00041746 0.00001404
1.54366513 15.58787478 28.22020092
-0.00000393 -0.00007685 0.00069933
0.67899409 18.47330900 29.06795547
-0.00028040 -0.00028383 -0.00049537
-13.65233631 9.03057726 -2.54529437
-0.00033587 0.00089256 0.00061141
-13.29072515 6.50062324 -3.69700543
0.00029128 -0.00017177 -0.00023365
7.18376913 17.90431967 -10.38420594
0.00025626 0.00021262 -0.00116684
7.98448090 17.94811376 -7.20572816
0.00104195 0.00081597 0.00007732
2.84042421 -6.52634972 -22.81407635
-0.00009672 -0.00002424 -0.00059770
3.21568762 -9.40766372 -23.39055080
-0.00020421 -0.00026523 -0.00085627
22.06086601 -8.45076420 -0.36415669
0.00101558 0.00001513 0.00040763
19.38769279 -7.82021812 0.30533115
-0.00055074 -0.00099670 0.00019676
27.02489242 -22.31108745 0.87182901
-0.00031340 -0.00096484 -0.00002340
24.38382186 -21.01210744 0.14237290
0.00053164 0.00049252 -0.00006701
3.68052788 12.77839913 15.45373438
-0.00016006 -0.00011087 0.00036647
5.75524949 14.01597054 13.75556722
0.00074288 -0.00077563 -0.00046176
-5.79977493 -1.80030982 10.34727170
-0.00050814 -0.00022117 0.00057843
-7.53324778 0.62496974 10.38497868
-0.00035744 0.00000927 -0.00012597
-1.76326062 -0.01414925 -15.06952202
0.00009366 0.00012199 0.00033390
-3.71363388 -1.74212012 -16.48951510
0.00036115 0.00055160 -0.00057240
23.25956407 -4.83008105 -10.56835745
-0.00052442 -0.00040081 -0.00099005
23.20688961 -3.31579541 -13.08268896
0.00004740 -0.00021344 0.00002227
-4.67736491 -11.71570013 -1.96836004
0.00015754 0.00020033 -0.00058402
-6.05257456 -14.39741847 -1.35004024
-0.00046769 0.00068324 0.00004718
3.25501663 -19.81435538 -3.49461368
0.00113331 -0.00077338 -0.00005655
2.93483086 -19.67841807 -6.41986754
-0.00048166 0.00059530 0.00087209
-15.28882495 -0.78153999 23.85916462
0.00032151 -0.00043188 -0.00075694
-13.72143230 -1.19049682 21.87524925
0.00032608 -0.00028950 0.00010463
-3.89588173 -15.22254632 8.53280208
-0.00053360 0.00015164 -0.00114839
-1.24553693 -15.39399997 10.14642781
-0.00075044 0.00033457 0.00047256
-8.39228580 8.01478091 5.68660547
-0.00048341 -0.00025955 -0.00045641
-6.19054571 7.56029503 3.96146052
-0.00051169 -0.00078094 0.00093658
-14.37318593 -11.71944709 4.84813969
-0.00006161 -0.00020399 -0.00001070
-14.73446129 -10.42553894 2.19000343
0.00168564 0.00085642 0.00057452
23.59747673 -1.06328869 19.32654346
0.00056853 -0.00113797 -0.00068983
21.61222244 -2.30737902 21.04596850
-0.00013156 0.00078920 0.00049679
2.10209031 10.24133309 -12.77861853
-0.00074523 -0.00084268 0.00038973
0.57798422 11.58938105 -10.52709893
-0.00015101 0.00017894 0.00097058
5.56424475 10.47330312 -0.99794638
0.00008483 -0.00010122 0.00022298
2.81430097 10.63898738 -2.05885062
0.00054186 0.00025972 0.00056889
-5.88144077 -25.96477137 -0.44460324
-0.00055491 -0.00041408 0.00051865
-6.15166722 -24.97833263 -3.31435234
-0.00041715 -0.00026674 -0.00084063
-4.30732529 25.06009019 -0.63377860
0.00013362 -0.00080821 -0.00009413
-2.95886854 27.18820544 0.97122650
0.00051496 0.00052674 0.00065875
41.43215439 -22.67603711 -9.82552947
-0.00146038 -0.00073279 -0.00013447
42.28289019 -20.93813929 -7.42648869
0.00036983 -0.00094276 0.00020854
8.49975764 -1.34426470 -8.94894660
0.00022635 -0.00072875 0.00024781
8.02767571 1.72358179 -8.30324148
0.00103814 -0.00037737 -0.00039843
13.36734904 22.37023950 -4.89160105
0.00049992 -0.00083049 -0.00031324
14.23261430 20.01589443 -6.56414381
0.00015980 -0.00034958 0.00003761
-19.32105049 5.56934506 10.18335159
0.00018097 -0.00046646 0.00015089
-20.38220598 3.38551489 11.73543575
0.00030512 0.00007577 0.00054767
-1.19499498 12.71866779 -14.21778150
0.00095611 -0.00014252 -0.00110313
-1.44248913 15.21552884 -15.77334015
-0.00144633 0.00039077 -0.00013427
-33.53799783 -15.67528485 22.71518170
0.00053600 -0.00075244 0.00165114
-32.80544575 -15.30519675 25.49785382
-0.00128932 0.00065541 0.00053389
-17.26417776 -8.16159886 -5.16752752
-0.00062277 0.00039098 0.00016256
-17.21770518 -5.80959389 -3.32332270
-0.00101661 0.00016747 -0.00059457
-14.71075606 7.00871772 -7.79574765
0.00000896 -0.00080186 -0.00056313
-16.77762468 5.54705902 -6.14239814
-0.00078436 0.00098045 0.00037409
-7.84391535 10.74209140 19.11654301
-0.00058830 0.00046930 0.00037047
-8.98684238 10.14241410 16.44606982
0.00021243 0.00065585 -0.00033200
-17.22382176 9.55211625 -37.05389390
-0.00042268 0.00032866 -0.00100268
-18.87044371 8.95853501 -39.58930614
-0.00018402 0.00013110 -0.00000832
-26.63878811 16.74265309 -7.29271562
-0.00041359 -0.00070969 -0.00024073
-24.47649038 18.38769654 -6.01685630
-0.00016250 -0.00048078 -0.00072011
-5.42533444 8.23220223 -9.82393676
-0.00056863 0.00082205 0.00129805
-7.07713660 6.23346955 -10.97952075
0.00046682 0.00038370 -0.00076994
22.67561684 1.37603480 14.34440852
0.00068560 0.00042022 0.00015340
24.80397318 -0.56625779 13.72470428
-0.00029931 -0.00025200 -0.00024577
-7.33677322 -6.90983892 -31.36010454
-0.00012110 -0.00098905 0.00081101
-7.30864250 -9.71268605 -30.21009336
-0.00017258 0.00102762 -0.00012025
1.16990928 -15.95351472 -4.41090027
-0.00037702 -0.00023325 -0.00052807
-1.42608661 -14.74786985 -3.25660112
-0.00057363 0.00059677 -0.00080636
-17.55695480 20.78513966 22.17741011
-0.00023347 0.00000671 0.00095059
-20.50697906 20.52756289 21.31597670
-0.00059643 0.00014213 0.00039602
11.41044961 17.83771217 -0.07877543
0.00006235 -0.00060942 -0.00056830
13.14171101 17.84635134 -2.39337567
0.00050595 0.00041026 -0.00103299
13.49927688 3.04979728 -4.42262593
-0.00113435 0.00010168 -0.00040422
10.82696360 2.26642369 -5.45559032
-0.00028366 -0.00026943 0.00071801
-13.10923348 -19.21617920 -13.95510972
-0.00057509 -0.00012673 -0.00070455
-13.11666226 -16.34927569 -13.42354142
-0.00001101 0.00038634 0.00057850
5.97529823 0.65725247 -19.42832133
-0.00052964 -0.00082584 0.00009217
7.43579093 3.13173781 -20.73230339
-0.00055374 0.00057516 0.00020228
4.42072181 9.80920141 26.95025825
0.00008887 -0.00120889 0.00031496
2.89593177 7.16041888 26.85688905
0.00021831 -0.00069003 0.00101056
14.64192862 -13.71478278 -11.74211018
0.00057380 0.00058975 0.00077453
14.45209175 -10.89259091 -12.02408022
-0.00023970 0.00082887 -0.00051609
-10.11002060 -10.79510290 5.39473974
0.00043504 -0.00036647 0.00017936
-10.99770645 -12.45424036 7.37782576
0.00079395 0.00035376 0.00043867
3.67567578 -6.05960284 -12.28293717
0.00021647 0.00038376 0.00030464
6.06252747 -6.86764771 -13.95211617
0.00040260 -0.00080316 -0.00040580