First atomset in PBE400 file s0019/md011.r
-12.36655016 -4.14260959 -7.51612848
0.00002816 0.00036969 -0.00006234
-5.82255301 6.01443935 7.75564702
-0.00011146 -0.00004737 -0.00009901
7.95942226 4.11287122 -13.96706728
-0.00019263 -0.00019577 0.00023776
-5.92287240 24.41663001 -7.46049711
0.00026488 -0.00023346 -0.00005444
-5.59616986 14.90910670 -6.42537976
0.00026130 -0.00078406 -0.00008401
-16.80925208 6.50541703 4.92518092
0.00009781 0.00015153 0.00008636
-2.10707944 10.83849785 14.13165571
-0.00025032 -0.00012687 -0.00022340
4.13350534 -3.23681796 -12.26086115
0.00017583 0.00061632 0.00014573
8.73050748 10.93925975 9.37080575
-0.00001381 0.00003773 0.00001699
1.35656020 13.54253144 8.79107842
0.00000327 -0.00025779 -0.00005214
1.29918880 -5.54638415 0.54344034
-0.00015702 0.00002818 -0.00038459
10.71432950 12.53964489 19.56309336
-0.00017825 -0.00001364 0.00014813
-3.21480822 -11.27407267 -17.22138378
0.00004309 0.00005517 -0.00004957
14.85087797 5.35208551 -6.94720319
0.00017665 0.00036623 0.00016289
6.38411798 7.25275358 -1.16755701
0.00005866 0.00004303 0.00013769
5.52257088 -9.12690021 5.80977410
0.00031222 -0.00033845 0.00022370
-0.65280465 -6.03276185 -10.45897896
-0.00032599 0.00002023 -0.00003008
1.54893704 1.57520696 2.83934325
-0.00005316 0.00029274 0.00038254
3.04585259 15.59872461 17.91086023
0.00035327 -0.00015643 0.00012312
15.28243777 -1.72923009 -1.05873959
0.00001987 -0.00017055 0.00020598
-7.34295535 -9.84850217 2.08092137
-0.00018896 0.00018556 0.00006333
-7.70738824 -11.08537836 13.64772686
-0.00013126 0.00000103 -0.00001633
18.85985858 -0.28075826 -12.19235405
0.00012258 -0.00036854 -0.00016271
-7.34521404 -3.58948529 -5.63913296
-0.00020595 0.00020258 -0.00005613
-0.12395321 -1.41981142 -6.93101598
0.00019187 0.00000602 -0.00008062
6.50124343 0.40875176 2.61740722
-0.00004706 -0.00005312 0.00013934
10.91883763 -6.36998843 -13.00035507
0.00037121 -0.00008677 -0.00002550
-2.01762497 -1.84958242 1.13492128
-0.00020500 0.00033468 0.00011176
-2.20288636 7.35018928 -1.51866892
0.00016673 -0.00025993 -0.00020123
4.42983755 7.84543493 9.75549907
-0.00032609 0.00005745 -0.00028159
-22.63225886 -0.89834605 7.65938761
0.00039532 0.00018970 0.00000937
9.86389933 5.72444644 -6.65357103
-0.00004324 0.00024666 0.00032709
-0.54545256 -5.73943353 6.38040561
0.00010873 0.00009521 -0.00059971
6.08454621 -4.18679239 -2.06927645
-0.00012815 0.00012699 0.00014039
-6.79773255 3.99895056 2.74142872
0.00026827 -0.00004386 0.00017957
-24.31987359 11.21283722 -4.50737429
-0.00005377 -0.00010146 -0.00011963
-4.02357719 1.07812424 6.06827176
0.00016425 0.00026624 -0.00040498
-2.59804245 -9.50487419 24.00485526
-0.00003153 -0.00024716 -0.00022199
10.63496280 1.90100956 -3.18245423
0.00002988 -0.00002182 -0.00042554
-4.54497890 -4.97167047 -14.48930650
-0.00073406 0.00013988 0.00032823
-0.50193303 7.67268749 6.84658675
0.00043355 0.00011487 -0.00021361
11.74735527 7.12256394 1.84855226
0.00035888 -0.00010506 -0.00002260
8.47873574 -7.91739282 -0.31624116
-0.00039130 0.00003634 0.00002574
6.10112176 -12.11107165 -4.40552339
-0.00020700 -0.00006636 -0.00015377
1.24253499 6.41543326 2.13201797
-0.00010553 -0.00004453 -0.00010246
-9.81047056 -4.40451296 2.60731380
-0.00020200 0.00001610 0.00009797
11.78307931 -21.04996905 1.46985267
0.00003643 -0.00034099 0.00022829
15.17441158 -9.46093258 9.03957863
0.00009937 0.00000380 -0.00002300
-11.91901958 9.42739417 -9.69516739
-0.00034993 0.00004545 0.00025498
7.53948899 -24.38285236 -5.89312931
0.00006224 -0.00015404 0.00025743
-0.34144962 5.65825266 -8.25796783
0.00029177 -0.00015118 0.00012469
3.44067038 10.19414168 13.93712340
0.00010492 0.00003264 -0.00014668
8.54287096 -2.48246868 -15.55227928
0.00006170 0.00004548 -0.00027159
7.20670601 -8.86140792 -9.08488087
-0.00005435 0.00028813 0.00004416
-2.99915333 2.24674700 -3.30513573
-0.00006516 0.00011219 0.00005079
4.57858205 -11.41773553 0.80501754
0.00006264 0.00051834 0.00002434
-9.88462794 3.37750161 11.27893635
0.00034268 -0.00000415 -0.00059226
0.15098700 1.57818516 -10.91967003
0.00004720 -0.00006949 0.00002548
5.22428024 2.22326199 -10.16887660
0.00003415 -0.00011380 -0.00027990
3.20770347 3.93795646 -4.09006724
0.00002913 -0.00029513 0.00022774
-9.89875047 -14.87436585 6.77375793
-0.00008608 -0.00016858 0.00034571
8.60219639 -3.95709470 2.94122769
-0.00014996 -0.00026483 0.00026952
-9.55055105 -0.17598811 6.91788480
0.00014186 -0.00012351 -0.00004228
-7.16268306 -14.57538833 0.01706909
-0.00008347 0.00002957 0.00000163
-13.75838892 -2.98121638 -7.10324635
-0.00047149 0.00045096 0.00028092
-12.01198251 -4.49043026 -9.25748185
-0.00020069 -0.00046584 0.00029471
-5.95871185 5.87606060 5.87726150
-0.00084909 -0.00009661 0.00033026
-5.84619799 4.20009136 8.12418890
-0.00029315 0.00059712 -0.00061643
9.78697816 4.32122319 -13.74187068
-0.00072283 -0.00101014 -0.00081684
7.16354789 3.35345625 -12.31584612
0.00021326 0.00018443 -0.00130743
-7.31101978 25.69550990 -7.73204154
0.00078985 -0.00016306 0.00101435
-6.57786704 22.76907222 -6.76827720
-0.00042163 -0.00021779 0.00031948
-6.30259578 16.44419344 -5.90220280
-0.00002355 -0.00008484 0.00015092
-4.49974999 14.34211051 -5.11426673
0.00064002 -0.00101852 0.00108082
-15.83376131 4.98036090 5.33206386
0.00029996 -0.00041155 0.00017920
-18.50071390 5.98297329 4.21801770
-0.00054609 -0.00088079 0.00064580
-3.88519098 10.62132232 13.72021344
-0.00010588 -0.00022974 0.00013734
-1.54911205 8.91544401 14.06256653
-0.00022329 0.00067468 0.00002754
2.87807158 -4.56302227 -11.92451241
-0.00072323 0.00012108 0.00003688
5.51791703 -4.09977588 -13.10040112
-0.00098950 -0.00044707 -0.00069989
7.26986573 9.87014367 9.39698852
-0.00016976 -0.00025399 0.00066834
10.03263050 10.07185930 8.37914913
0.00039090 0.00073537 -0.00037203
2.82933428 13.22296454 7.73645005
0.00173671 -0.00044265 -0.00076981
2.04389825 13.42578561 10.57206121
0.00053534 -0.00002331 -0.00071107
1.45514730 -5.90088039 2.37281380
0.00058674 -0.00030945 0.00168452
0.29686799 -6.99942843 -0.00020493
0.00087207 -0.00015483 0.00054669
11.99964306 11.49657679 18.81441704
-0.00009548 0.00044688 -0.00088588
8.94699866 11.97863314 19.03548144
-0.00081982 -0.00091400 -0.00126496
-4.40969188 -11.32919396 -15.89820021
0.00130498 -0.00109651 -0.00084853
-1.66050439 -10.37038068 -16.55664547
-0.00063407 0.00058769 -0.00109886
13.00254736 5.47746343 -7.24224114
0.00062124 0.00041800 -0.00064537
15.14937703 4.91550166 -5.16493703
0.00026579 0.00034591 0.00025048
4.77727800 6.42457492 -1.38453963
-0.00051073 0.00071955 -0.00079243
6.26660327 8.34895903 -2.77075916
-0.00000371 0.00029368 0.00077282
6.75254465 -10.17875375 6.74869576
-0.00074484 -0.00087001 0.00031779
5.17904785 -10.42954219 4.61522450
0.00021839 0.00001662 0.00084973
-1.98193221 -5.70429371 -11.79265323
0.00011940 0.00067103 0.00000482
-1.74403795 -7.42028061 -9.46714280
0.00015773 -0.00046351 -0.00042282
0.43548325 0.41544159 1.85669253
0.00058186 -0.00050164 0.00083455
1.45963874 3.42350655 2.06421230
-0.00079148 0.00095456 0.00088458
3.41486711 15.66854995 16.12046551
0.00020744 0.00064818 0.00011733
3.61607652 17.21518130 18.73400707
-0.00033071 -0.00054638 -0.00031512
15.69964050 -0.27565939 -0.06953988
-0.00081600 0.00001907 -0.00067521
14.79025810 -3.17030590 0.08534169
-0.00015083 0.00059478 0.00080718
-7.38250310 -11.45220673 1.03382560
0.00000132 0.00119873 -0.00033489
-7.64060926 -10.15425677 3.94921447
0.00026848 -0.00088897 -0.00033454
-9.04820258 -12.16210203 14.35693165
-0.00024108 0.00015090 -0.00060585
-7.05017509 -9.69122604 14.93615996
-0.00023203 0.00018675 0.00125830
18.04701794 0.11709676 -10.48031680
-0.00160985 0.00096218 0.00034357
18.39340361 -2.02386898 -12.60093369
-0.00051622 0.00075730 0.00023717
-8.03240684 -3.14579901 -3.94476228
-0.00045299 0.00008683 -0.00033312
-8.83318305 -3.97497149 -6.67650079
-0.00090228 -0.00018254 0.00000988
-1.53295231 -0.91615752 -5.89875113
-0.00017772 -0.00089608 -0.00013277
-0.57339576 -3.01630518 -7.76178421
-0.00012202 0.00025811 -0.00027746
4.68758944 0.72932661 2.57084951
-0.00028639 0.00081277 0.00017443
7.19591912 0.68324583 0.92008340
0.00035776 0.00013179 0.00000059
9.55509640 -7.08530244 -12.11760741
-0.00007959 -0.00009946 -0.00105435
10.18175874 -4.91645673 -13.86507697
0.00097797 -0.00097371 -0.00050278
-2.64690442 -1.63590825 2.85914644
-0.00029650 0.00022622 -0.00094150
-0.62505142 -3.04772277 1.08547989
-0.00105224 -0.00022797 0.00011119
-2.22738145 5.58637706 -2.30927485
-0.00033900 -0.00127359 -0.00042995
-1.51426629 8.43832329 -3.01186586
-0.00003662 0.00000644 0.00046254
5.71841629 6.40483474 9.38508222
0.00028438 -0.00119236 0.00027651
3.36947237 7.64947218 8.32811921
-0.00051508 0.00019738 0.00058919
-21.65525309 -1.56771691 9.13206363
-0.00053061 -0.00046900 0.00059195
-21.26681758 -0.79805307 6.36518022
0.00004837 0.00069877 0.00029114
8.23773513 5.28521996 -7.55368962
0.00008651 0.00019775 -0.00086509
9.94582324 4.76491896 -5.04320119
-0.00043497 -0.00004095 0.00004332
0.38962955 -7.08199941 7.27460292
0.00113622 0.00104064 -0.00001152
0.07625298 -4.06345049 6.71034996
-0.00096578 0.00105821 -0.00034737
7.20497403 -5.80780131 -1.78544323
0.00038540 -0.00052645 -0.00046414
4.47280460 -4.34994036 -1.32382476
-0.00050834 -0.00025605 0.00062774
-5.60924740 2.86162831 3.62425161
-0.00026047 0.00057859 0.00042685
-8.56254674 3.30033474 3.07723070
0.00003540 0.00029862 0.00043109
-23.92729730 12.78307369 -3.58057748
0.00045087 -0.00030791 -0.00028177
-24.88814085 11.43771687 -6.38836783
0.00075662 0.00024294 0.00103231
-2.31352544 0.64272186 6.49373346
0.00052970 0.00047980 0.00022904
-5.25207807 0.11493050 7.11812679
-0.00034565 0.00051136 0.00102302
-4.48395386 -9.50626354 24.37850607
0.00100245 0.00001619 0.00072718
-2.04465750 -10.97592075 24.90644167
-0.00008278 0.00086340 0.00004406
10.98646298 1.86702804 -1.31510944
-0.00024144 0.00008134 0.00055826
11.56355234 0.52235679 -4.07191917
-0.00034565 0.00002308 0.00134760
-3.07512769 -5.16915614 -15.72702385
-0.00025522 -0.00044843 0.00078567
-5.82357338 -6.20956223 -14.59297735
0.00003480 0.00122104 0.00033756
-1.56058848 6.21378876 7.42961223
0.00026571 0.00018628 0.00010954
-1.48074625 9.28780227 6.80428484
0.00017096 -0.00007772 -0.00039065
9.99927369 7.52448904 1.38781190
-0.00067868 -0.00065118 0.00001214
12.29963860 7.79291968 3.58023918
0.00002684 0.00099781 0.00043701
6.87116229 -8.96443627 -0.09720513
-0.00015229 0.00028706 0.00035943
9.59223230 -8.90679603 -1.73428805
-0.00026757 -0.00052216 -0.00036662
4.93595670 -12.51355020 -5.69177199
-0.00058584 0.00056068 0.00035720
5.26276660 -10.42643151 -4.34190420
-0.00044818 -0.00057156 -0.00068271
-0.14322499 6.91828192 0.96546087
0.00013279 0.00022189 0.00007915
0.56135889 6.76459928 3.77559679
-0.00116787 0.00033016 0.00047144
-9.00295464 -6.03521390 2.70256824
-0.00143001 0.00009687 -0.00025314
-11.65271497 -4.50240211 2.66659082
-0.00010149 0.00008308 -0.00000271
11.59439216 -19.23181892 1.78730637
-0.00031532 0.00091749 0.00025967
11.08304366 -21.98916510 3.00967621
-0.00028523 0.00047929 -0.00081648
15.40443127 -10.36402253 10.64919966
-0.00126083 0.00110509 -0.00009276
13.73344064 -8.30862334 9.50426086
-0.00070658 -0.00033709 0.00069955
-13.22084087 9.73470485 -11.13493726
0.00001873 0.00038455 0.00030928
-12.85768376 8.71301322 -8.31232121
0.00019164 0.00046453 -0.00088251
8.38522671 -23.35770210 -4.58948543
0.00031002 -0.00050962 -0.00044065
6.64674243 -25.71299742 -5.04355200
0.00051499 0.00104534 -0.00028953
-1.88735741 5.35339960 -7.22386483
-0.00009035 0.00043570 -0.00065917
-0.63126578 4.49845431 -9.78742274
-0.00015951 0.00139428 -0.00004677
1.95612721 9.85423341 14.95549591
0.00069045 0.00011940 -0.00078537
3.56357898 8.60657868 12.73589056
0.00062110 -0.00083676 0.00012031
8.17122869 -2.76531048 -17.32284479
-0.00025227 -0.00035141 -0.00038835
8.56071175 -0.75691763 -15.23828779
-0.00019125 0.00052105 -0.00080940
6.76824437 -10.67470196 -9.44334241
-0.00040350 -0.00028928 -0.00018417
8.72151847 -9.04564130 -7.93735886
0.00030768 -0.00120443 0.00042124
-3.12230663 1.12720760 -1.85105890
0.00015688 0.00039803 -0.00001996
-4.37415053 1.73491342 -4.40754317
-0.00046390 0.00009763 0.00034561
4.72347288 -12.98980178 1.79816213
-0.00046848 0.00100818 -0.00022798
4.02024274 -11.95079819 -0.88732609
0.00072116 -0.00126890 0.00004166
-9.02872086 4.24219558 12.65015694
-0.00098915 -0.00046494 0.00010700
-8.77528588 2.15535726 10.37932566
-0.00049069 -0.00107230 -0.00042910
0.29018824 0.61071376 -9.29693402
0.00123561 0.00067588 0.00061115
-1.48337467 1.15738465 -11.70970534
0.00041958 0.00009242 0.00038478
6.34669319 0.69407777 -9.91474395
0.00030430 -0.00023642 0.00048587
3.85326733 1.68229161 -11.26016784
0.00036726 -0.00039548 -0.00028894
1.58794688 4.10003287 -4.95685560
0.00061218 0.00117104 -0.00043579
3.87524192 2.27473630 -4.71219082
0.00039913 -0.00043982 0.00059614
-8.60039943 -15.71278482 7.82038928
0.00047292 0.00011323 -0.00049942
-9.57642561 -13.06094223 7.03844942
0.00102672 -0.00081063 -0.00015725
8.41910761 -5.56192291 2.01235303
0.00108004 -0.00016381 -0.00025910
7.54274417 -2.95130927 1.72856940
0.00078693 -0.00017561 0.00001903
-10.59045115 -1.44267375 7.62928782
0.00091107 -0.00083492 -0.00119505
-9.31914000 -0.72892876 5.17601856
-0.00100895 -0.00055709 0.00081873
-8.63305943 -15.56326321 0.72072402
0.00047706 -0.00018550 0.00090147
-5.70509308 -15.63758947 -0.41915427
0.00011988 -0.00096645 0.00028186