First atomset in PBE400 file s0010/md027.r
-16.45924522 -1.66008932 0.76886516
-0.00007875 0.00044133 0.00049553
27.41441275 -4.62288373 -5.79643249
0.00019459 0.00018769 0.00043335
5.49917099 0.15225588 13.59842969
-0.00008355 0.00011541 0.00004382
-7.38459725 14.37909534 -16.71966454
-0.00016030 0.00012294 0.00016768
-0.38550626 10.14664637 4.12433364
-0.00013492 0.00023388 0.00006984
-3.14092683 8.46638024 -0.69268617
0.00014699 -0.00029526 0.00016434
-7.14712139 7.27646624 5.40689696
-0.00002268 0.00021101 -0.00025607
-8.12328189 3.38776049 10.56143828
-0.00040052 -0.00001413 -0.00025807
-1.50920307 -4.36090774 1.09886234
-0.00008378 -0.00020530 0.00048773
-8.55864580 -3.37770621 21.79229412
0.00033972 0.00015708 0.00002741
6.85842799 6.86457500 4.37791241
0.00021833 0.00014586 0.00010848
-14.65305761 -7.49887858 11.44532791
-0.00001003 -0.00017213 0.00002249
-4.19058993 -3.96069136 -4.22919644
0.00016264 -0.00001258 -0.00022065
-22.75115874 2.20679808 -17.13912842
-0.00041179 -0.00013652 0.00019928
-22.67837559 4.54348882 11.54856563
0.00023790 0.00018102 -0.00006187
14.09682802 4.90861153 -4.62769515
-0.00044385 0.00027885 -0.00000877
-2.11290097 -0.40615677 -8.68249477
-0.00006576 -0.00026169 -0.00023684
10.60159083 -5.35405823 0.83696017
-0.00015094 -0.00008505 0.00033352
-2.66309632 15.68089587 -14.84416843
0.00038086 -0.00010772 0.00020603
1.77735125 3.64630744 -2.01098603
0.00030751 -0.00011051 -0.00012048
20.31760120 4.96070801 3.32356914
-0.00016399 -0.00040562 -0.00008490
13.84638252 -4.05188844 5.03853940
0.00006332 0.00002053 0.00007994
7.71321296 -8.46625659 -5.68055220
0.00027096 0.00012120 -0.00018460
12.52315933 -4.91797541 -6.42318915
0.00045783 0.00034627 -0.00016684
1.41109186 14.80147822 4.94490906
-0.00013395 -0.00008670 0.00053989
-10.87812806 -11.24507677 -13.74861461
0.00010872 0.00001027 -0.00008457
9.07100718 -20.44623189 1.47595468
0.00003521 0.00060772 -0.00014329
-3.97013275 6.06745092 -12.37103426
0.00007090 -0.00005321 0.00002665
-11.02116941 9.54952161 13.88581143
0.00023535 0.00013682 0.00009007
11.44766592 4.20330859 -10.17888359
0.00004948 0.00004724 -0.00028101
-7.39773508 1.69930855 -1.32691978
0.00006334 -0.00008063 0.00028310
6.70114816 -8.20471894 4.23523941
-0.00026422 0.00001424 0.00012190
21.36631797 -2.28764311 -15.34649534
0.00000267 0.00024864 -0.00006591
-0.30018559 -6.99156500 17.87378566
0.00043163 0.00033205 0.00018435
12.71321813 0.03669273 7.56753013
-0.00002873 -0.00010155 -0.00020780
-9.25509318 3.20202681 -20.21985250
-0.00038200 0.00011352 -0.00033244
2.90877873 10.73896125 -8.64515331
-0.00017862 0.00013750 0.00016794
7.34179150 3.89491069 10.14345919
0.00038706 -0.00001411 0.00008222
-13.40905639 -2.00099073 -11.01186361
-0.00024940 -0.00034073 -0.00015954
-3.11681222 0.71344150 -2.84737756
-0.00017585 -0.00041008 0.00012850
-5.02549652 -13.70643483 -8.60988773
-0.00011115 0.00028738 -0.00010119
5.17449176 18.06756466 9.60949126
0.00034365 -0.00017053 -0.00017059
-15.93543021 -13.14166283 -7.61290437
-0.00028325 0.00030176 -0.00022685
18.64193849 4.50601219 -6.55163211
-0.00020660 0.00014317 -0.00022822
-6.66887104 -10.69426861 -2.27868961
-0.00033055 -0.00013656 0.00008651
4.73135063 -1.72493866 4.96494040
-0.00011276 0.00024081 0.00002099
15.45887740 -5.49277236 -10.78446366
0.00010666 -0.00006051 -0.00016741
-0.62871698 -13.58265151 -14.01753887
0.00001486 -0.00010170 0.00011570
2.60528687 21.61757024 -1.45146779
-0.00007915 0.00000803 -0.00001343
2.88684390 30.61181009 1.73008809
-0.00017461 -0.00004035 -0.00013017
-3.72387157 -8.14288784 -9.62849651
0.00011017 -0.00020263 0.00032181
-9.97945203 -13.34070364 18.73520246
0.00053035 0.00010045 -0.00041807
3.55318529 -11.83590392 -0.44158497
-0.00008876 -0.00011126 -0.00019110
3.64027573 -11.30217951 -13.52988642
0.00024469 -0.00001685 -0.00013329
-14.14667923 -10.61951247 -0.79387128
-0.00014564 -0.00012885 0.00005462
0.44507467 5.80265119 16.51954376
0.00003063 0.00006092 0.00012971
-5.88921997 -1.20897415 12.12190734
0.00032874 -0.00005432 0.00000593
5.95009920 1.83645037 18.66166077
-0.00006144 0.00002940 -0.00016944
-15.09451445 10.84971757 7.24377674
-0.00002890 0.00012338 0.00014601
1.99895368 -3.51450002 -10.31043307
0.00001683 -0.00023861 -0.00003222
23.48165884 -12.01385468 -4.72119008
-0.00016169 -0.00002929 -0.00023657
-4.06467636 12.90774523 2.03901882
0.00037832 0.00011235 -0.00014420
-5.54262234 -1.90565244 3.68902510
-0.00042326 0.00034046 -0.00021128
8.38399931 7.03962921 -1.84087167
0.00024166 0.00002057 0.00005533
-15.65266317 0.01262025 0.79666496
0.00076302 -0.00010211 -0.00120521
-17.12378442 -1.89551068 2.53793651
0.00039054 -0.00018667 0.00070534
25.79689168 -5.42050094 -5.33617167
0.00011982 0.00109672 -0.00155644
27.18642272 -3.19871877 -4.55389718
-0.00011693 0.00009192 -0.00097239
3.96585112 -1.01211175 13.29470417
-0.00035775 0.00052996 0.00017069
5.39094229 0.50372834 15.46926553
-0.00049839 0.00088466 0.00031748
-8.06842499 15.96735548 -17.35596560
0.00126174 -0.00004664 0.00036145
-5.75824055 14.68912786 -15.82638039
0.00040388 -0.00071893 0.00150229
0.69559731 11.53649808 3.78300137
-0.00054025 -0.00092842 0.00083808
-0.72887143 10.14584694 6.01108130
0.00026105 -0.00014578 0.00021726
-3.24567989 9.93157317 0.45675979
0.00011540 0.00023089 0.00094243
-4.50399798 8.35305535 -1.87637367
0.00064935 -0.00005475 0.00043188
-5.45835947 6.73652472 5.73086523
-0.00053525 -0.00107815 0.00018248
-6.91704587 8.94550138 4.80363243
-0.00058622 -0.00022064 -0.00058014
-9.66507838 3.41527345 11.85269260
-0.00048298 0.00083018 0.00060978
-8.79150272 2.79715863 8.96351678
0.00040694 0.00043618 0.00042491
-1.20562216 -6.11178177 1.56547838
-0.00036855 -0.00019387 -0.00086072
0.00198189 -3.56625776 0.19005371
-0.00018482 -0.00024558 -0.00041133
-8.89787650 -1.54211006 22.19619714
-0.00005614 -0.00011857 -0.00061556
-9.71706242 -4.39145725 22.94425681
-0.00021456 -0.00031377 0.00083633
8.02002744 5.51039438 3.72987928
0.00029029 0.00043204 -0.00064340
5.27380322 6.55845520 3.48747066
0.00015050 -0.00091346 -0.00025295
-13.88642182 -5.92869976 11.79617300
0.00050116 0.00037251 0.00027483
-14.93466502 -8.21451531 13.11785385
-0.00007921 -0.00040794 -0.00026747
-3.65575388 -2.21365238 -3.85354422
-0.00049825 0.00046272 0.00057658
-5.92949335 -4.03387812 -3.57119472
-0.00063488 -0.00053239 0.00040724
-23.57097962 0.73810997 -16.26535698
-0.00009051 0.00085189 0.00021721
-22.47195119 3.27145884 -15.73033345
-0.00047551 -0.00019632 0.00037916
-24.41694678 5.02137486 11.38664495
-0.00052335 -0.00025572 -0.00081000
-21.67467141 6.01004144 10.93842908
0.00038976 -0.00012045 0.00100549
15.70303044 4.84600163 -5.99793767
0.00011793 -0.00028419 -0.00004197
12.58681546 4.27450686 -5.60753695
0.00052352 -0.00046319 -0.00008160
-0.64799855 -1.25462547 -9.45316625
-0.00043190 0.00033553 0.00014461
-2.44963507 -1.33086490 -7.05746141
-0.00030649 -0.00052776 -0.00129588
10.24997131 -7.08176079 0.25618573
0.00032609 -0.00025862 0.00063611
8.93251739 -4.37631015 0.56428689
-0.00005118 -0.00020089 0.00003982
-2.82065626 15.40207367 -13.03459873
0.00024791 -0.00086487 0.00008059
-2.45655635 17.55150110 -15.20203919
-0.00013197 0.00074188 0.00043341
2.02396032 5.05494294 -0.66207062
0.00061492 -0.00057487 -0.00006969
1.40215645 4.35510220 -3.69272988
0.00091503 -0.00085225 -0.00105628
20.76553600 6.21620834 2.01381398
0.00022023 0.00091951 -0.00010228
21.81167303 4.14318831 4.07233536
-0.00038562 0.00070395 0.00014517
12.64659777 -3.95420847 3.66057320
0.00012148 -0.00017489 -0.00004811
15.62761296 -3.53595869 4.46862197
-0.00008005 0.00014039 0.00037700
6.19498191 -7.36847030 -5.51103213
-0.00009968 0.00078098 -0.00019199
9.28467072 -7.34241047 -5.93207968
0.00016217 -0.00075845 0.00064026
13.91383353 -5.33263063 -7.75366699
0.00034978 -0.00067318 -0.00036313
13.37211756 -4.22540417 -4.87327857
0.00026819 -0.00073520 0.00016949
3.17783606 15.37090185 4.57812465
0.00003047 -0.00027704 0.00093833
0.89407631 15.09424599 6.71290315
-0.00030902 -0.00026259 0.00025354
-11.66484063 -9.50693941 -13.97419365
0.00008794 -0.00014447 -0.00018197
-9.51233963 -11.01068626 -14.92022827
-0.00020878 -0.00007090 -0.00022218
8.88131348 -19.32980081 -0.02061793
0.00003737 0.00058751 -0.00048025
10.86772858 -20.74394185 1.61669541
-0.00037635 -0.00050809 -0.00019888
-4.39156568 7.27655664 -11.11016868
0.00041845 0.00101821 -0.00059320
-5.30914563 4.71963492 -12.55849559
0.00091095 -0.00167168 0.00006522
-10.40750045 10.44913749 15.39825651
0.00062221 -0.00084829 -0.00007865
-10.98548399 10.80267770 12.51709803
0.00014841 0.00032983 0.00114442
10.02586669 4.12490727 -11.34178863
0.00075978 -0.00047797 0.00000664
11.67036520 6.02812638 -9.91118436
-0.00081267 0.00006783 -0.00001107
-8.45539968 2.91695379 -2.54981591
-0.00141533 0.00003536 -0.00046982
-8.03579776 2.35208517 0.37751919
0.00032167 0.00065801 0.00039877
8.04090464 -7.50776320 3.22874026
-0.00135467 0.00029549 0.00082023
7.47008423 -9.81367760 4.72088722
0.00055399 -0.00119035 -0.00013660
20.12623489 -2.16608693 -13.95262158
-0.00088215 0.00018690 0.00014916
20.31001027 -2.30462772 -16.79520913
-0.00031001 0.00086914 0.00024646
-0.29996505 -8.90769903 18.19636982
-0.00061655 -0.00018647 -0.00062423
-1.82499372 -6.28290555 18.47932184
0.00016979 -0.00039714 -0.00037498
12.28375081 -0.45650762 9.34000803
-0.00056291 0.00068161 -0.00055887
13.11245691 -1.62499721 6.85690098
-0.00177612 -0.00006028 -0.00017081
-9.10722615 1.86397494 -18.95995671
-0.00040743 -0.00052274 0.00041991
-8.28957760 4.61323213 -19.43453346
0.00005491 0.00022239 -0.00004157
3.28260862 11.77712975 -10.06986499
-0.00040973 -0.00006553 0.00088323
4.60767839 10.33471512 -8.09099150
-0.00020078 -0.00027311 0.00070002
6.25788343 4.71713919 8.87184818
0.00015549 -0.00030192 0.00043714
5.93053827 2.83684106 10.95406044
-0.00012759 -0.00045323 -0.00006946
-15.05278986 -1.06832187 -10.66635183
0.00095562 0.00004000 -0.00011710
-12.85784609 -2.34774728 -9.32108824
-0.00000815 0.00021293 0.00021002
-1.77700952 1.93215186 -2.29841736
-0.00024817 0.00062059 -0.00023627
-4.75488631 1.35921248 -2.08277725
-0.00076721 0.00012060 0.00089308
-6.76827407 -13.73780558 -8.35876183
-0.00007909 -0.00028121 0.00099541
-4.66669751 -11.97407734 -8.85028174
0.00025656 0.00011409 -0.00068534
5.15354063 18.31742545 7.80355844
0.00029499 -0.00018514 -0.00110984
6.58116787 16.86531286 10.20679382
0.00110848 -0.00025617 0.00094324
-15.71484129 -11.42616762 -7.26357670
0.00092146 -0.00018053 -0.00054020
-14.48517328 -14.12500358 -8.17349983
-0.00116000 0.00029232 0.00024101
20.04886627 5.45870076 -7.39535033
-0.00004971 -0.00072387 0.00025035
19.37160739 3.23177472 -5.40367096
0.00072041 -0.00018113 -0.00045754
-7.57399153 -9.16221512 -2.23274806
-0.00027698 -0.00040173 -0.00003680
-5.73109964 -10.55915169 -0.65620783
0.00034188 -0.00040114 0.00032009
3.41987923 -0.44883654 4.93923816
-0.00088781 -0.00099457 -0.00021083
5.86194524 -0.73174768 6.05200986
0.00025260 0.00000708 -0.00003681
15.05520110 -6.40001819 -12.26135889
0.00039062 0.00032824 -0.00081487
16.06911611 -3.70056055 -11.31423431
-0.00096664 0.00013181 0.00090919
-1.31512034 -14.77997145 -12.83169209
-0.00044788 0.00008620 0.00035800
1.01580992 -12.96067909 -13.53345855
0.00053849 -0.00055291 -0.00060187
4.36371197 21.55608514 -0.80857600
-0.00015233 0.00124992 0.00012013
1.96623938 23.22298334 -0.90859716
-0.00051428 0.00071217 -0.00067447
1.34009961 31.01228420 2.67553926
0.00019198 0.00021233 -0.00009059
3.04702594 32.35936942 0.80637639
-0.00103149 0.00014969 -0.00036685
-2.62870501 -7.15834596 -8.53168292
-0.00088711 -0.00037629 -0.00023862
-5.23906225 -7.04416490 -9.93728917
-0.00029373 0.00032599 -0.00105022
-9.74839065 -15.19988976 19.13419480
0.00008985 -0.00151918 0.00044727
-8.82722930 -12.30659984 19.73602415
0.00054652 0.00041058 0.00085911
4.69039034 -10.53409244 0.22891105
0.00051239 0.00016104 -0.00102238
2.45720049 -11.51507000 -1.96964129
0.00068687 -0.00063579 -0.00151458
5.31688680 -11.62027817 -14.34051026
0.00034205 0.00000944 0.00011497
3.24032690 -9.44853429 -13.54786323
-0.00015599 0.00005236 -0.00128918
-12.99658887 -12.15170561 -0.41516320
-0.00023705 -0.00060110 0.00091992
-14.54367702 -10.65184551 -2.65454601
0.00060517 -0.00003335 0.00023918
0.94747435 7.55922577 16.47258410
-0.00048392 -0.00093158 -0.00087934
1.11831163 4.89109593 14.94518468
0.00014294 -0.00046351 0.00095347
-4.43007555 -0.68509342 13.25870062
-0.00036702 -0.00094312 0.00012358
-6.70908091 0.42826764 11.52586751
-0.00080432 0.00058320 -0.00049437
4.59139062 2.18882581 19.98448759
-0.00069222 0.00024982 -0.00111030
6.67267466 3.59443661 18.71983344
0.00122499 -0.00082899 -0.00019386
-13.36777362 10.76182617 8.07334290
0.00018189 -0.00096695 -0.00088255
-15.35519382 9.11107720 6.56122908
-0.00018720 -0.00030341 0.00004153
3.05786784 -4.14304044 -11.81168626
-0.00037258 0.00022481 0.00040562
2.79721702 -4.13902190 -8.70526078
-0.00027117 -0.00070626 0.00000948
24.44137231 -12.12145505 -6.34784384
0.00046433 -0.00027068 0.00082615
22.04744766 -13.17379423 -4.49277182
-0.00055627 -0.00001681 -0.00001595
-2.57107106 11.83346836 2.75785685
0.00024184 -0.00049579 0.00047833
-4.92026982 13.70606020 3.45592110
-0.00044043 -0.00015216 -0.00024431
-4.04080033 -2.22361033 2.80766639
-0.00031683 -0.00046315 0.00096113
-5.76203069 -0.06697867 3.63134779
0.00028020 -0.00006354 -0.00018973
7.20614892 8.18737958 -0.89139928
-0.00054302 -0.00036831 0.00068996
9.11652091 8.44499919 -2.79101508
0.00016158 -0.00018856 -0.00072357