First atomset in PBE400 file s0006/md055.r
8.33872390 11.53371084 7.40013293
-0.00037765 0.00006975 -0.00003677
0.49097410 -18.86387527 1.58755744
-0.00022567 0.00037306 0.00052188
-24.58171131 -13.48185991 7.43127292
0.00005988 -0.00035025 0.00002307
-13.99510880 -0.43193973 19.97119729
-0.00022806 -0.00035666 -0.00009274
1.03734198 18.31082115 -9.38488975
-0.00010033 0.00033669 0.00022472
-27.07814939 0.48452188 16.79049432
-0.00028305 -0.00012566 -0.00028585
-20.88576325 -8.72790991 6.22089986
0.00029225 0.00023066 -0.00022009
-8.75697397 6.30449138 -11.00942193
0.00024863 -0.00015926 -0.00022070
-12.35991310 0.16718601 7.59923808
0.00003507 -0.00015463 0.00032032
18.66551354 -4.48494244 7.52746828
-0.00007951 0.00003666 -0.00004527
8.26397472 -15.20538473 -3.41557332
-0.00022411 -0.00012758 0.00001234
3.91819502 18.68845781 9.62241038
0.00003100 -0.00032934 0.00018894
3.50841854 12.03811010 -8.23952002
-0.00024751 0.00022380 0.00006905
-3.10501280 8.35669982 3.00425651
-0.00019583 0.00013219 0.00006924
-22.68968727 1.26109145 -3.64401137
-0.00003934 0.00008318 -0.00027111
11.03361454 13.61934807 0.65458107
0.00021642 -0.00017451 -0.00003487
-1.77239028 10.41668248 14.01077900
0.00027842 0.00023708 0.00058827
-5.38267949 18.49958522 17.81590763
0.00019636 -0.00014710 -0.00010919
-17.35137850 -11.16985566 22.41707803
0.00003602 -0.00010533 0.00012924
-1.19388085 23.20402926 1.29924288
-0.00028979 0.00038186 -0.00010362
-21.09376206 -7.93347456 -1.53624547
-0.00015688 0.00049875 -0.00018406
-3.96882507 -6.29713408 2.94664841
0.00006007 0.00000309 0.00026344
18.43392857 -10.96435211 0.86198232
0.00001857 -0.00010778 -0.00017007
30.68192567 21.41096515 -31.40590490
0.00038906 -0.00049618 0.00012536
11.35713284 14.86324106 5.54511293
0.00015304 -0.00005721 0.00011002
7.47785599 -10.17168027 12.24829587
0.00000935 -0.00042650 -0.00011499
4.72085391 -1.73855448 -20.25458248
-0.00034053 0.00000548 -0.00040541
11.80956648 8.06804771 -15.71997358
0.00013690 -0.00005150 0.00000181
-3.59846181 23.88057014 7.83548443
0.00026485 0.00026612 -0.00033420
5.24486503 1.84107746 -1.47694901
-0.00023188 0.00036718 0.00010185
3.61674373 2.92201588 10.20019183
0.00005701 0.00007648 -0.00010604
-7.01908636 -11.84316939 12.98000722
0.00024823 0.00009590 0.00007833
14.73309412 6.67894726 -19.65276163
0.00027982 0.00007992 0.00024809
18.81781313 -20.08675404 12.14892996
0.00006845 0.00022147 -0.00003268
14.12850952 14.32621020 -6.99502676
-0.00024928 -0.00014724 0.00016441
-9.82762847 -3.51541508 -13.12043861
-0.00026441 0.00004639 -0.00008697
-13.25811131 -17.69485930 -9.07579804
0.00010943 0.00019936 -0.00038905
-8.90365859 11.37574329 -2.62910302
0.00018725 0.00023986 -0.00016645
1.04095110 -5.04004889 2.20997162
-0.00004536 0.00006074 -0.00007146
26.65424348 -3.50228016 -5.13229492
-0.00001441 0.00039546 0.00009373
-13.43324293 10.85581181 -7.71254032
-0.00013455 -0.00007108 0.00011655
16.17941324 -9.79766591 8.18266725
-0.00007522 -0.00026246 -0.00017415
33.51268559 6.10828371 24.44095710
0.00033074 0.00001283 0.00016127
12.77767619 1.84990856 -6.85755131
0.00056316 -0.00003257 0.00013224
5.71618783 4.71028625 2.92283580
0.00015304 -0.00026791 -0.00018761
-1.40853350 -34.09248029 -3.18988951
-0.00012505 -0.00018291 0.00003797
-6.67177147 3.51746619 -4.18043284
-0.00032306 -0.00002801 -0.00029550
7.64001150 -19.66503299 -15.70112694
0.00003305 -0.00002200 0.00010080
-17.95882695 3.09474488 -8.43285314
0.00016575 0.00000392 -0.00006644
4.62568344 -13.01840362 3.71001998
0.00013311 0.00005170 0.00011359
-6.05113902 -22.98588884 -0.12436518
-0.00004408 0.00000656 -0.00010426
-23.88376178 6.15599281 -12.57917025
-0.00023717 -0.00001749 -0.00004480
8.56825839 -5.40255477 11.24469582
0.00007802 -0.00018941 -0.00007833
-10.04676152 -3.81921455 -7.84693795
0.00010159 -0.00008003 0.00006960
1.23894453 -0.65448915 7.34101623
0.00028202 0.00008207 0.00004570
-2.53876534 -8.67243722 -7.37782436
-0.00013432 0.00013578 0.00025474
-13.95476032 19.91130232 3.92228909
-0.00024156 0.00007378 -0.00006794
-11.68965880 -4.55875128 -0.68534308
0.00015992 -0.00001592 0.00026361
-6.76903053 -4.32954328 -0.97741741
0.00022778 -0.00003365 0.00021000
-1.24244568 6.47123620 -3.39738103
-0.00009221 -0.00015097 -0.00004298
-7.91567084 -21.98810347 -18.79351302
0.00014365 -0.00008901 -0.00021114
3.50435023 7.09646683 -5.45047597
-0.00020178 -0.00032365 -0.00011467
-1.49068659 15.53169185 9.69548541
-0.00001220 0.00030838 -0.00001228
-6.17471459 8.01980560 18.07568198
-0.00032485 0.00018890 0.00005094
6.83043934 11.32195650 6.21897998
0.00010977 -0.00052209 -0.00027551
9.68298871 10.16649428 7.25167650
-0.00010394 0.00082544 0.00026166
2.28862769 -18.73674234 2.20392431
0.00096528 -0.00029387 0.00042649
0.14616356 -20.66191650 2.05076144
0.00063905 -0.00088985 -0.00027941
-24.71801091 -14.67355051 8.77652610
-0.00020875 0.00015603 0.00059460
-23.17461946 -12.23436071 7.59670678
-0.00008080 -0.00013618 -0.00035563
-14.74426521 -1.49901696 18.56837078
0.00026546 0.00037570 -0.00035522
-13.34051001 -1.66311690 21.11606306
-0.00026967 0.00060578 -0.00014234
1.95357788 18.29762074 -7.80081777
-0.00068390 0.00035952 -0.00035152
1.99154972 18.27983751 -11.05167315
-0.00092681 -0.00034941 -0.00022920
-25.32184307 0.71434394 17.12928471
0.00091777 -0.00042082 -0.00075887
-27.98295245 1.82389185 17.73309388
-0.00068437 -0.00065782 -0.00018260
-20.30818047 -10.33774170 5.44982688
0.00039981 0.00037679 0.00059947
-21.20990008 -7.43028228 4.76044487
-0.00012022 -0.00011707 -0.00021387
-10.41142733 6.45441845 -10.18752131
-0.00011692 0.00074373 0.00059140
-7.94590389 7.91792979 -10.94786602
0.00038530 0.00018388 0.00011166
-10.62624809 0.68888504 6.93744128
0.00093646 -0.00049767 -0.00061586
-13.62625658 1.56195382 7.53153788
-0.00004231 0.00033421 0.00066674
16.91012868 -4.51226780 8.15175971
-0.00041121 -0.00020354 -0.00001908
19.63393448 -5.55524669 8.79045070
-0.00005204 0.00013596 0.00024770
6.51497175 -15.62227953 -3.95068639
0.00057634 0.00019409 0.00015076
9.15550758 -14.76108290 -5.01672729
-0.00079545 0.00012891 -0.00030121
2.90413073 19.96569672 8.83446216
0.00056688 0.00083633 -0.00047037
3.69943866 17.25434943 8.41676807
-0.00120831 0.00057034 0.00010495
3.64996569 13.36032745 -6.88632517
-0.00077268 -0.00019846 -0.00031617
5.06805586 12.64991177 -9.29972726
-0.00038995 0.00087760 0.00018201
-2.30062423 9.21344069 4.42753836
-0.00083969 0.00020880 -0.00098427
-1.66236487 7.16555328 2.29710053
-0.00047417 0.00020339 0.00056931
-21.10542124 2.03301194 -3.22740184
0.00019789 -0.00158806 0.00058086
-23.34592830 0.85405283 -2.01458402
0.00000094 -0.00051869 0.00002543
11.47296301 15.42045850 0.27941338
0.00010282 -0.00082879 0.00040810
12.06701804 12.51344930 -0.63954395
-0.00091916 0.00030763 0.00098091
-0.05951150 11.22248022 14.48494679
0.00080729 0.00030068 0.00007853
-1.26464660 8.74266735 13.40485927
-0.00042431 0.00024302 0.00025830
-4.47505757 20.08162150 17.46735714
0.00071571 -0.00043445 0.00029250
-4.36577554 16.95277481 17.21459837
0.00002150 0.00052128 -0.00015465
-16.59719770 -12.56376562 21.46873175
0.00065623 -0.00098626 0.00060026
-15.89837849 -10.41277996 23.29194778
-0.00023460 0.00052841 -0.00128917
-0.75499209 21.62992598 1.99387822
0.00022046 0.00011981 0.00027550
-3.15296318 23.18293440 1.11604358
0.00074561 0.00024921 -0.00049118
-22.67674463 -9.15092366 -2.07273666
0.00094069 -0.00007855 -0.00073166
-19.47683052 -9.10417731 -1.39630649
-0.00017179 -0.00107447 0.00085798
-2.06322576 -6.16769054 2.80632882
-0.00137989 0.00033054 -0.00034153
-4.43098092 -5.67036882 4.58353218
0.00032873 -0.00045352 0.00023717
18.98013958 -12.44583170 1.74953045
0.00011586 -0.00082048 0.00055549
18.94894859 -9.40236624 1.74390560
0.00028197 0.00001972 0.00106176
31.76804608 20.76149366 -32.79682298
-0.00069583 -0.00021577 -0.00001603
29.65267397 19.90802486 -31.01580446
0.00042134 -0.00034999 -0.00032523
11.70510234 14.21000839 3.81053786
-0.00013959 -0.00079460 0.00203293
10.20649512 13.58099697 6.33475409
0.00003319 -0.00049844 0.00031030
8.03426451 -11.11823350 10.73306895
0.00049642 -0.00007870 -0.00176319
7.89343471 -8.26240382 12.03839767
0.00001258 -0.00041572 -0.00013983
4.81862451 -0.61812935 -21.65303564
0.00029049 -0.00079039 -0.00093961
6.53469675 -2.43832387 -20.15918556
0.00070955 0.00013048 0.00025900
13.05039043 7.73431114 -17.14285618
0.00021553 0.00063938 -0.00012055
12.68735941 7.44308180 -14.22828051
-0.00087873 0.00036714 -0.00040919
-4.14935945 24.78426838 9.33363717
0.00003492 -0.00024797 -0.00008511
-4.16824918 22.06859073 8.09982449
0.00023365 -0.00071375 -0.00014322
6.78265163 1.16415399 -2.22813061
0.00018320 0.00005751 0.00078757
5.66348859 2.70991181 0.09835211
0.00041306 0.00049539 -0.00069486
2.85286112 1.52394047 9.40772021
0.00011861 0.00049420 -0.00000297
4.11674503 2.83134142 12.10767575
-0.00051411 0.00066312 0.00044221
-7.33168949 -11.23650507 11.16548379
0.00137579 -0.00000688 0.00042705
-5.19060971 -12.15013747 12.90466560
0.00029486 -0.00001056 -0.00021093
15.08813417 4.87463472 -19.14640567
-0.00065728 -0.00030016 -0.00007197
16.36043225 7.36579187 -20.13090445
0.00037053 -0.00018123 0.00084882
19.37054080 -21.48372586 13.54069132
-0.00010916 -0.00028313 0.00055651
17.20278036 -19.23532441 12.66537822
0.00006952 -0.00008567 -0.00019720
15.12794271 13.74196337 -8.43854648
-0.00119421 0.00151286 -0.00009662
13.44740598 15.97484928 -6.94480152
0.00021292 0.00061647 0.00022269
-9.86360351 -3.79272743 -11.25576032
-0.00000478 -0.00021379 0.00091854
-10.30415584 -1.86114727 -13.52361755
-0.00023408 -0.00110719 0.00090531
-14.88405032 -18.63218710 -9.32136129
0.00006878 -0.00051064 0.00074011
-13.65285264 -15.89879638 -8.74020937
0.00079696 0.00055283 0.00036247
-8.91209791 12.76550969 -3.86196078
-0.00024242 0.00078899 0.00081729
-7.41914010 11.62692127 -1.49884348
0.00080999 -0.00026026 -0.00060995
1.66548239 -6.24992433 0.90402516
-0.00045512 0.00028642 -0.00057356
2.59604678 -3.95657913 2.49745457
0.00121196 -0.00011954 -0.00039221
25.19647086 -2.26519923 -4.54117919
-0.00018300 0.00007003 0.00037671
26.88883234 -4.51742008 -3.51712447
0.00010122 0.00005240 -0.00144071
-14.39390411 11.86664042 -8.96736907
-0.00139781 0.00026163 0.00023519
-11.67947179 11.45198152 -7.80769261
-0.00024682 0.00067619 -0.00051187
14.52606505 -9.16211396 7.31961089
0.00004841 0.00073766 -0.00071893
17.27542026 -10.13151091 6.79042255
0.00003778 -0.00026962 -0.00153229
33.30985370 6.72677859 22.60031323
0.00012641 0.00035028 0.00073098
35.18009511 6.68051711 25.06414294
0.00048664 0.00008904 0.00011266
11.74374682 1.19918812 -5.45907990
0.00084127 -0.00003006 -0.00044908
12.04844545 3.49178996 -7.45490768
-0.00030940 -0.00034907 -0.00124280
7.16731479 5.64190637 2.19070402
-0.00030254 0.00053735 -0.00024527
6.35096459 4.16559156 4.50032655
0.00007460 -0.00069855 -0.00069015
-2.19475779 -33.19515589 -4.79254482
-0.00047680 -0.00060594 0.00067829
-2.93205562 -34.20150580 -2.10656695
-0.00166977 0.00000802 -0.00071356
-6.30551091 5.34130684 -4.33674944
-0.00044845 -0.00042328 -0.00056771
-8.18135144 3.18937069 -5.16505040
-0.00014175 0.00088533 -0.00071375
6.25131958 -19.95447305 -14.50283804
0.00062787 0.00089657 -0.00121460
8.58456157 -18.15470560 -15.37808493
-0.00040025 -0.00083069 -0.00088305
-19.23858275 4.01691457 -7.33961437
-0.00026843 0.00052767 -0.00021041
-17.80719382 1.39994305 -7.64033839
-0.00005694 0.00013125 -0.00074279
5.20968732 -12.35811489 2.04902601
0.00062665 -0.00071128 -0.00006992
4.73842588 -14.87645160 3.61470015
-0.00018952 -0.00029987 0.00004418
-5.96069318 -21.67107855 -1.56132393
0.00024949 -0.00050399 0.00121475
-6.47280480 -24.76003242 -0.70044682
-0.00035546 -0.00118259 -0.00006871
-25.43395896 5.05630214 -12.09947871
0.00026277 0.00038766 0.00067968
-22.57961764 4.87565212 -12.80943723
0.00011726 0.00074212 -0.00001305
6.92322431 -4.60366447 10.57126976
0.00085616 -0.00119219 0.00032656
10.24103101 -4.75648077 10.66354562
0.00010485 -0.00070697 0.00081948
-8.27613892 -4.19101482 -7.12625700
0.00004271 -0.00006592 0.00031814
-9.92996485 -1.92787015 -7.78329863
-0.00013135 -0.00030891 0.00072030
-0.54135280 -0.26185531 7.24622124
0.00025038 -0.00014566 0.00049720
1.95089284 -0.94331582 5.62544069
0.00040427 -0.00008187 0.00113581
-2.69857022 -9.95546678 -8.67082031
-0.00045742 0.00109727 0.00006298
-1.28753592 -7.58753777 -8.07106561
-0.00039492 -0.00133804 -0.00021293
-13.58705980 18.37498091 4.98693288
0.00035443 0.00038845 0.00040050
-13.58133805 21.42230894 4.94453550
-0.00098045 -0.00060521 0.00045037
-11.99278569 -3.63057253 0.93765284
-0.00008795 0.00074069 0.00063401
-9.74807350 -4.47736476 -0.95267154
-0.00034653 -0.00018573 -0.00016588
-5.60683069 -5.17761222 0.33531996
-0.00066843 -0.00062223 -0.00039806
-5.89688871 -4.78451638 -2.59453761
0.00077809 0.00061689 0.00062837
-1.21100521 4.72783764 -3.96895487
-0.00014993 -0.00041360 -0.00006793
-0.71037007 6.29347784 -1.67380984
-0.00022840 0.00025981 -0.00014485
-7.61567954 -22.52399824 -20.52688108
0.00025413 0.00006526 -0.00001112
-6.38346326 -22.59460547 -17.81344782
-0.00005396 0.00036213 0.00032239
3.71332363 8.55585607 -6.51784488
0.00008656 0.00060684 0.00012053
1.72445805 7.10694601 -4.68344543
0.00030836 -0.00005594 0.00029311
-1.44041812 13.64532788 9.72497444
-0.00144359 0.00019321 -0.00031001
-0.05269983 15.53069611 10.82232622
-0.00034522 -0.00017512 -0.00146342
-4.60273960 8.85037118 18.60115734
-0.00015781 -0.00041088 -0.00040539
-7.41405577 9.07054380 18.85446299
0.00036315 -0.00006297 -0.00036754