First atomset in PBE400 file s0030/md102.r
8.29213315 2.50303113 -0.37742233
-0.00016726 -0.00003000 -0.00018976
0.35624346 3.72697758 13.04819345
-0.00027890 -0.00001724 0.00001883
9.50236611 9.96247076 -20.41318141
-0.00014764 -0.00017292 -0.00002532
18.28721065 -5.37171544 11.87305676
-0.00022061 -0.00044627 -0.00008778
-0.50196602 13.16039418 -33.83443568
-0.00009277 -0.00045737 0.00014287
2.71891893 17.43187692 5.04204150
0.00032609 -0.00008697 -0.00024662
-6.22082744 18.10273316 -6.33281620
0.00011479 -0.00018501 0.00064783
7.79070781 -6.07037366 7.48605290
0.00002411 -0.00029572 -0.00012627
-23.67627682 7.76844157 19.89143805
0.00005877 0.00018026 -0.00000305
-10.48865070 -2.37177022 -4.61840088
0.00008422 -0.00023318 0.00009075
-9.39126488 -1.61422755 11.83320287
-0.00003378 0.00009918 -0.00007223
-16.20574145 17.62586539 22.25577793
-0.00017101 -0.00030735 -0.00019737
-16.41451499 16.33052576 -10.39794844
-0.00003218 -0.00017126 0.00029974
-25.35910423 19.64015452 -21.86423540
0.00028980 0.00018289 0.00006103
9.02144742 2.45893885 -13.20553701
-0.00004671 0.00013003 -0.00016625
-36.16679418 21.33231485 8.36694303
-0.00014683 0.00001738 -0.00013645
-17.27623894 12.34067442 20.26640332
0.00030386 -0.00021118 0.00038255
19.79820626 -16.60673847 2.97750266
0.00012883 -0.00004568 0.00022027
-2.19660243 10.82733914 0.84856268
-0.00026140 -0.00021803 -0.00037409
14.60623821 -32.63135516 -14.57440816
0.00004396 0.00020005 0.00011030
24.17352037 -5.48154831 -10.35809714
0.00020647 0.00000604 0.00013919
14.61688834 -19.58482424 -24.71522834
-0.00023748 0.00027677 -0.00006445
4.00032407 1.20976467 -13.71131106
0.00020298 0.00035214 -0.00002189
0.12361243 6.71262965 8.93371694
-0.00000457 0.00010231 -0.00046290
27.06345656 4.39402896 -25.71946161
-0.00010628 0.00021080 -0.00023941
4.56865999 11.38156122 2.06455690
0.00027133 0.00006119 -0.00005695
23.30453534 0.86458691 -2.27945116
-0.00037533 0.00007680 0.00004202
-21.34276942 11.79772682 9.28504553
-0.00029233 -0.00022785 -0.00005424
-6.77185314 1.46840089 4.35251903
-0.00003200 -0.00021142 0.00004441
-9.95840487 8.78364533 -23.19775043
0.00041598 0.00016402 -0.00030638
-5.26906307 -15.76524177 -5.69585924
0.00022140 0.00010359 0.00028181
11.88360045 -6.83523294 -10.19225605
-0.00018407 -0.00039192 0.00030292
-4.31479855 -31.21235778 2.28443167
-0.00013558 0.00013935 -0.00003077
-9.29763986 28.89620888 7.36781200
0.00005422 0.00057846 -0.00015873
11.47541097 -10.74422988 -3.11279467
0.00041809 0.00042665 0.00028913
-8.88070961 9.74979349 10.38734845
0.00041315 -0.00001524 0.00023579
9.90771239 -0.39898372 -7.58825847
-0.00007842 0.00014693 -0.00016520
-12.27236852 -8.90261865 5.37227971
0.00000476 0.00023854 -0.00015667
-12.68169834 -25.30072926 -0.16698805
-0.00023301 0.00027488 -0.00017197
10.18910694 -18.64072665 -7.34654378
-0.00002935 0.00016498 -0.00002684
6.72602953 5.89500827 -18.68386021
-0.00011690 -0.00015339 -0.00011497
5.88405633 -12.63260970 12.61142531
-0.00032061 -0.00008546 -0.00014538
-2.97258958 23.73381868 -8.59351508
0.00002725 -0.00071818 -0.00002882
4.63122834 -18.05646591 -7.42056272
-0.00017818 -0.00025784 0.00024522
1.19001550 -19.03516503 4.45114131
0.00022105 -0.00040374 0.00012567
-5.21270170 10.62685044 -9.75832083
0.00023733 -0.00007706 0.00012392
-6.71722509 0.73540049 -5.31629072
0.00004272 0.00021963 -0.00037666
13.21011272 -2.60585994 -19.31057966
-0.00022081 0.00012394 0.00011582
14.16374367 -9.21991146 -22.54747695
-0.00009821 -0.00010934 -0.00010479
0.10174853 -3.95500788 18.80466086
-0.00004529 0.00002641 0.00006384
5.10427710 -5.57448588 17.35622175
0.00017504 0.00009937 0.00004306
-0.10211642 -3.06323253 32.03003714
0.00023905 0.00028556 0.00009807
4.64890962 -0.01961546 -6.86281928
0.00049257 0.00023208 0.00025979
-26.58492238 -9.41091442 30.64525567
-0.00004489 -0.00008491 -0.00008791
-32.34180298 -10.07027984 16.69296033
-0.00020067 0.00006056 0.00007765
-5.22274754 -0.01856191 23.01445479
-0.00007533 -0.00007876 -0.00007640
3.01439889 20.16667263 -23.07239843
-0.00013521 0.00013646 0.00017561
28.57203743 0.31391570 27.92155534
-0.00025272 -0.00009608 0.00011499
21.58308108 0.17848055 28.68677078
-0.00011388 -0.00022806 0.00019902
22.70568770 -9.67169161 -3.38237866
-0.00043954 0.00007751 0.00012627
14.33389671 -20.16751139 -10.68228966
0.00001714 0.00027278 0.00010010
-37.94072288 -15.50266425 9.45565686
0.00024698 -0.00017629 0.00040574
-4.28080297 9.00985543 7.45737054
0.00023188 -0.00010195 -0.00010443
-20.99755541 -12.62551694 16.73480510
-0.00006813 -0.00002493 -0.00022512
6.63093440 2.80517718 -1.21186195
-0.00022958 0.00037262 -0.00018714
7.80903096 2.46625344 1.43969758
-0.00086908 0.00086064 -0.00059557
1.30339947 4.28381022 14.52437623
0.00120490 -0.00033055 -0.00016110
-0.80089629 2.30648092 13.75969054
0.00080231 0.00078492 -0.00070101
7.90550839 10.89228791 -20.88509388
0.00046369 0.00010576 -0.00024262
8.71594171 8.31697139 -20.20588985
-0.00034129 -0.00025631 -0.00004596
20.13386991 -6.02212395 11.79078697
-0.00064235 0.00047466 -0.00112166
18.15239756 -5.40159095 13.73256959
-0.00004720 -0.00000055 -0.00114183
-2.15563782 12.29083978 -33.50386650
-0.00106700 -0.00192941 -0.00026232
0.44132711 12.46414757 -32.39489081
0.00055941 0.00040350 0.00076197
2.22354099 15.71717576 4.86681512
0.00031859 0.00021189 -0.00021314
3.01963299 18.15047529 3.28007909
-0.00014246 -0.00077144 0.00003159
-7.62400072 18.95980492 -5.39849370
0.00056792 0.00046232 0.00042988
-4.70500666 18.54164057 -5.40034793
-0.00050711 0.00011609 -0.00032953
8.90773579 -4.54118516 7.66500310
0.00017922 -0.00048869 0.00041512
6.35762616 -5.38987380 6.43213048
0.00015901 -0.00050033 0.00085822
-25.34370058 7.28215276 19.64279087
-0.00045738 0.00065990 -0.00030774
-22.58468448 6.35537293 20.46639185
0.00104087 -0.00002098 -0.00059252
-11.33724218 -2.61973353 -3.02943384
0.00068119 0.00014641 0.00006458
-11.83572664 -2.12026879 -5.94951743
-0.00010899 0.00064347 0.00041675
-7.75701788 -2.11871727 11.42736674
-0.00046161 0.00119808 -0.00007645
-10.10624179 -2.06174248 13.49204878
0.00011995 -0.00003732 0.00048493
-15.00328674 19.11407614 22.68816558
-0.00010409 0.00058257 -0.00002460
-17.89877814 18.31847160 22.57653064
0.00023612 0.00060059 -0.00094356
-16.60987075 16.77624224 -12.25485154
0.00069644 -0.00046285 -0.00006486
-14.58252144 16.55923740 -10.26418280
0.00045371 0.00056873 0.00037880
-26.29616397 18.13516780 -21.44876261
-0.00043556 0.00055600 0.00100183
-25.73589626 21.11554491 -20.68250372
0.00064924 0.00057091 -0.00123596
7.28915256 1.93658900 -13.55051814
-0.00009990 -0.00011036 0.00010834
9.17896195 4.38189075 -13.33024304
-0.00032590 0.00014493 -0.00121397
-34.95214202 21.40454196 9.77760130
-0.00036297 0.00006818 -0.00103926
-36.37136338 23.21436146 8.25392998
-0.00007605 0.00018824 0.00023326
-17.94959662 13.88890028 20.98790744
-0.00027092 0.00017175 -0.00091600
-18.59242916 11.81231406 18.94901117
-0.00004709 0.00056042 0.00024042
19.88918590 -14.98339686 1.91516637
-0.00038763 -0.00004184 0.00003009
18.28748252 -17.46415559 2.33171804
0.00001860 0.00061627 -0.00001027
-3.11752069 12.50191490 0.91101819
-0.00024712 -0.00026039 -0.00032809
-1.44479422 10.80570717 -0.83407624
-0.00012144 0.00005383 -0.00013323
16.27947787 -31.90523009 -15.07039831
0.00005962 -0.00001846 0.00029685
13.31378573 -32.16135310 -15.80267326
-0.00055513 0.00133695 -0.00010261
24.38595862 -7.31843861 -9.97171360
0.00071583 -0.00004087 0.00093421
23.96431009 -4.54117443 -8.81094024
-0.00087874 -0.00059373 -0.00035224
14.13174237 -17.80877614 -24.52990181
-0.00093096 -0.00065140 -0.00056359
13.60261377 -20.29048830 -23.36371720
0.00040846 -0.00087956 -0.00044203
3.26780034 2.35826912 -12.33983497
-0.00115581 0.00022240 0.00001946
2.74818530 -0.20037688 -13.55076809
0.00008067 0.00066673 -0.00034199
-0.05890401 5.39117962 10.27666265
0.00097360 0.00024171 0.00023466
-1.50331657 7.60883265 8.95073968
-0.00050728 -0.00025171 -0.00048712
28.03331420 4.79354732 -27.18030142
0.00024699 -0.00084257 0.00055460
26.09596969 2.79854199 -26.20980631
0.00024703 0.00133522 -0.00095819
4.90098273 11.02691267 0.30393756
0.00006605 -0.00078317 0.00008131
3.02948981 10.48038498 2.37790970
-0.00071533 -0.00029843 0.00021421
24.08295752 0.25374336 -0.76071679
-0.00067049 0.00052834 0.00122532
21.54580366 1.26709621 -1.73820358
-0.00000852 -0.00012330 -0.00018424
-22.50396500 12.20645052 10.70083413
0.00005853 -0.00030585 -0.00015535
-21.86911187 10.27637236 8.60269322
-0.00078167 -0.00008551 -0.00060564
-6.41187058 1.19622086 2.50480671
0.00178075 -0.00009854 -0.00003728
-5.08532552 1.26646146 4.99506982
0.00033653 -0.00014423 -0.00098692
-11.72310845 8.87842286 -22.66621599
0.00066956 -0.00166440 -0.00045587
-9.43188193 10.34097079 -22.49090349
-0.00100119 0.00046546 -0.00042468
-4.64289659 -14.84271817 -7.16481597
0.00095348 -0.00061139 0.00007250
-6.18742396 -14.44841591 -4.73760962
0.00027268 -0.00021640 0.00021211
13.10826345 -7.08612001 -11.60458327
0.00065641 0.00034550 -0.00028520
12.54112937 -7.88575884 -8.92915171
-0.00003132 0.00031091 -0.00039116
-6.12602782 -31.49119359 1.98723363
-0.00134853 0.00005653 0.00127969
-4.16762909 -31.18681706 4.21809676
0.00090945 0.00095978 0.00040611
-10.60331465 27.64610841 7.92142771
-0.00025894 0.00038057 0.00051536
-8.00623940 27.66511406 6.51818188
0.00006870 0.00061986 -0.00018341
9.61507271 -10.82774452 -3.85019555
-0.00111825 0.00083631 -0.00011292
11.57521327 -12.29161934 -1.97968379
-0.00074954 0.00004416 0.00043579
-9.21462291 8.35081649 9.19735463
0.00003779 -0.00056064 0.00011758
-8.89484967 11.40640145 9.56983070
0.00151556 0.00020217 -0.00174231
10.12860849 1.22574608 -6.67036482
0.00062948 -0.00082323 -0.00012862
10.06337614 0.17592124 -9.42912400
0.00159814 0.00054892 -0.00076536
-12.92396409 -10.74439972 5.24900370
0.00024287 0.00141126 -0.00017021
-13.78990888 -7.99893942 6.05296444
0.00006771 -0.00033941 -0.00075814
-13.47729126 -23.60660641 -0.41944356
0.00007867 -0.00043551 0.00085932
-11.66389098 -25.51121067 1.42811226
-0.00077356 0.00089744 -0.00076598
10.70833311 -17.47381592 -6.08212426
-0.00069353 0.00024045 0.00001902
11.68589853 -18.99949647 -8.51388951
0.00004724 -0.00063604 -0.00072778
4.94516489 5.62959597 -18.93356629
0.00079712 0.00073474 -0.00028708
7.01983199 6.47782347 -16.90996106
0.00002393 -0.00055795 -0.00029371
6.48539121 -10.89936505 12.58984884
0.00022290 0.00016462 -0.00019179
4.66553331 -12.44335713 11.25748843
-0.00042059 -0.00153674 0.00159122
-3.26826275 22.03233472 -9.32047629
0.00075372 -0.00008690 -0.00171746
-4.47852690 24.20357034 -7.29679575
0.00036940 0.00082965 -0.00016221
6.35249781 -17.55592000 -7.88701928
0.00102833 0.00127380 0.00083806
4.42400559 -19.86027649 -7.39415520
-0.00053314 -0.00026804 -0.00063015
0.81605073 -17.72555230 5.89997149
0.00092765 0.00172399 -0.00010902
-0.11380468 -18.50263908 3.25717306
-0.00018673 -0.00030135 0.00073054
-6.62269109 9.87833784 -10.87033453
0.00019037 0.00006541 0.00000080
-6.28335600 11.82488707 -8.58595428
0.00142489 -0.00061307 -0.00013834
-7.90526078 -0.64903807 -5.63209638
-0.00070346 -0.00116896 0.00061686
-7.77507405 2.27356989 -5.00280514
0.00042213 0.00067676 0.00016787
14.76561067 -1.60946926 -19.04013300
-0.00074603 0.00027593 0.00033599
12.35036443 -2.70274387 -17.50831607
0.00030801 -0.00070699 0.00007568
13.05759926 -9.11844405 -24.07949799
0.00004421 -0.00023547 0.00014792
13.12445003 -8.73635673 -21.06528831
-0.00108121 0.00061625 0.00095168
1.82166355 -3.99974012 18.04665482
-0.00018001 0.00044697 0.00002729
-0.18407045 -2.31454544 19.57375618
-0.00011375 -0.00018281 0.00067430
5.38468926 -5.82353952 15.42737864
-0.00016408 0.00014679 -0.00051841
6.74627054 -5.75732183 18.16196841
0.00067768 -0.00026030 0.00019729
0.93361476 -4.08425890 30.62548459
-0.00037995 0.00094910 0.00037935
-0.04165926 -4.12385485 33.57647508
0.00029164 0.00033254 0.00011095
3.90033692 -1.58249879 -6.30305755
0.00021915 -0.00025233 0.00008682
6.23063536 -0.76705150 -7.16494193
-0.00037028 -0.00028141 0.00064876
-27.37264122 -11.09576384 31.18530075
-0.00055706 0.00044795 0.00156335
-24.74367757 -9.55793835 30.68644225
0.00016655 0.00028968 -0.00101091
-33.47506122 -10.27275983 18.14302916
0.00003797 -0.00071362 -0.00022001
-31.46500045 -8.49670126 17.02072333
-0.00067941 -0.00021354 0.00056218
-6.62881279 0.23659912 21.92139793
0.00045624 0.00108439 0.00080350
-4.81487551 -1.83340181 22.78874458
-0.00021473 -0.00051870 -0.00078048
3.62871943 21.25676621 -21.67572233
-0.00082663 -0.00061828 0.00001495
1.20625845 19.72143887 -22.85021401
-0.00041869 -0.00072142 -0.00029559
27.26838496 1.44118677 27.31144457
0.00039468 -0.00024023 0.00036469
28.32040207 0.45534860 29.74121150
0.00023450 0.00012144 -0.00016656
22.02929590 -0.98586490 30.20007307
-0.00061253 -0.00009572 -0.00025704
22.47169539 1.77639982 28.85831756
-0.00091533 0.00063051 -0.00069910
23.48978612 -10.82172086 -4.64949993
-0.00034563 -0.00002921 0.00043925
22.68514460 -7.93839653 -3.82720425
-0.00012837 0.00045216 -0.00092724
14.93064846 -21.89496203 -11.12976419
-0.00050229 -0.00053504 0.00082731
15.94615461 -19.49967758 -10.08332766
0.00043540 -0.00119717 -0.00008578
-36.22098330 -14.81426056 9.49044505
0.00065165 -0.00037934 -0.00074726
-38.82132429 -14.68052986 10.88052456
0.00065875 -0.00016218 0.00010487
-3.86495811 7.68046058 6.22510853
-0.00066154 -0.00053030 0.00093081
-5.79286576 8.52245762 8.48612728
-0.00087256 0.00005681 0.00022586
-21.62408883 -14.34533383 17.13757371
-0.00003789 -0.00043176 0.00043916
-19.42228639 -12.82262622 15.65448812
0.00040007 -0.00045049 0.00028278