First atomset in PBE400 file s0007/md044.r
-22.15979210 1.88822088 6.51069780
-0.00023694 -0.00007542 -0.00043005
-13.54576592 -5.99141993 -3.42633822
-0.00008255 -0.00005100 -0.00010252
-10.16101114 -1.56076031 -1.53068776
0.00030313 -0.00021955 -0.00011636
-12.15030136 12.31903381 20.43646233
-0.00024785 -0.00003538 -0.00001729
5.17201516 -6.17624948 9.84662544
-0.00020645 -0.00009575 -0.00004054
12.16476913 -8.47505902 5.22997307
-0.00031944 -0.00013031 0.00054790
10.98372353 -16.16801816 5.96386778
-0.00020612 -0.00013592 0.00006335
-7.46675597 -7.37114855 8.51603405
-0.00063205 0.00021207 0.00000928
5.32896732 12.57796622 15.48201006
0.00006094 0.00005722 0.00008268
-6.04680210 -14.71126300 -7.19735524
0.00011675 -0.00003576 0.00021683
-2.14586411 -15.14323729 1.64908600
0.00014983 -0.00018419 0.00023638
-3.42307321 -3.39741435 4.33028307
0.00010233 -0.00013361 0.00003335
8.39546931 -5.18067869 -19.81623221
0.00013385 -0.00007858 -0.00000105
5.54692536 1.13222394 -8.89911270
-0.00002566 0.00014211 0.00030208
-0.67122013 -7.52527357 3.47788662
-0.00026651 -0.00002219 0.00014806
16.17159353 17.63932345 -2.00770460
-0.00016276 -0.00010285 0.00024013
27.03137704 19.52671874 5.51533273
0.00005987 0.00000808 -0.00032455
20.83016224 6.14670248 -3.78209398
-0.00031956 -0.00016996 0.00014756
4.70913357 -11.16813018 -15.21672601
0.00024595 0.00022051 -0.00011298
17.64494753 2.15988936 -2.22444761
-0.00018026 -0.00026334 0.00072451
-4.32935502 12.35819333 3.10584659
-0.00007928 -0.00000312 -0.00009412
6.25543651 -12.26201475 3.85631653
0.00015170 -0.00017854 0.00037156
-8.88205160 13.67204206 0.89738829
-0.00027902 0.00026029 -0.00015528
-16.34595832 5.66853875 -43.50129286
0.00000181 0.00026420 -0.00057216
-11.28388285 -9.71603251 13.43578027
-0.00015058 0.00020731 0.00013197
-16.10428550 -3.24771527 -6.80721914
0.00010611 -0.00025056 -0.00010889
6.60059159 14.79181545 -0.30374334
-0.00046022 -0.00005594 -0.00006037
0.25168899 -16.93469702 6.51154175
0.00001151 -0.00012337 -0.00008942
3.96234392 6.22694444 14.83189768
0.00036437 0.00002817 -0.00020527
-7.28516838 -2.22935084 8.44012493
0.00007669 -0.00020530 0.00001022
11.12257384 2.82934085 8.21077938
0.00012335 0.00005217 -0.00000899
-13.59581832 9.69577811 -7.72718126
0.00003146 -0.00002409 -0.00007320
0.72361583 -6.06427526 11.73590938
-0.00015287 -0.00012082 0.00000532
-30.65721692 1.59646482 -7.83082201
0.00003472 0.00033081 0.00015032
-6.73484098 8.00045667 9.98629212
0.00010358 0.00004990 0.00024727
-7.80574273 -6.95837032 -7.51073894
0.00012637 -0.00014950 -0.00002794
-1.07755570 7.78397793 13.70500675
-0.00002133 0.00020690 -0.00004634
-5.66095675 -19.09227130 2.40039945
0.00043466 0.00024533 0.00016277
10.80806826 24.96077451 -10.32238584
-0.00014298 -0.00001654 -0.00015165
1.20644658 -1.73400191 -8.76545666
0.00008078 -0.00015442 -0.00017513
-13.71489352 -5.24638113 11.67770849
0.00020694 0.00004784 -0.00040611
2.76967781 8.29614506 1.34610643
0.00004087 0.00005476 -0.00013519
4.41897881 8.80265976 19.68335859
0.00022766 0.00040592 0.00004767
0.01594030 12.78143391 -4.03198283
0.00043987 -0.00012506 -0.00023375
8.67070105 3.73074473 -3.52342536
0.00001987 -0.00009447 0.00000224
9.89599085 -12.12994789 8.94895221
-0.00038410 -0.00019341 -0.00016176
-19.46026004 23.36019285 2.09298721
0.00004183 -0.00013451 0.00023134
5.51023739 6.20440722 -14.26358679
0.00006882 -0.00024856 -0.00029731
-12.79948765 1.94974675 1.37730128
-0.00036693 -0.00002947 0.00017245
-10.35481195 5.76529149 -6.75466069
0.00022333 -0.00007983 0.00002313
3.59137302 -21.02896468 -2.80016589
0.00025373 0.00008328 -0.00002475
0.20093313 -12.78053635 9.97639237
0.00019103 -0.00017716 0.00018214
1.85919195 -6.86406268 -0.95971395
0.00066137 0.00017287 0.00009208
-2.48652601 2.10130171 -10.07914429
0.00012655 0.00014182 -0.00058144
0.82301165 -2.65878210 -3.37525274
-0.00043171 0.00030147 -0.00026542
16.41870436 2.95615914 -16.34556058
-0.00023239 0.00003498 -0.00038498
-2.58691633 14.85301472 -8.75756682
0.00019394 -0.00017916 0.00027784
-4.12273351 12.21540321 9.24475405
0.00004441 -0.00017603 0.00007335
14.95329655 8.38274975 2.10233534
0.00056384 0.00013561 0.00020532
-3.40173585 -2.07520095 -0.91393529
-0.00043834 -0.00015139 0.00016043
-10.10216034 -2.19762996 3.69605357
-0.00007442 0.00013646 0.00017642
-9.08384295 -2.54632510 -9.95494254
-0.00015176 0.00027508 0.00011600
10.08914330 -15.26198504 -0.82016362
0.00013060 -0.00010640 -0.00011911
-1.33843094 -1.72998540 9.23884100
-0.00029859 0.00001507 -0.00001990
-20.33948657 1.51012209 6.28004537
-0.00070846 -0.00082090 -0.00138780
-22.38915835 3.81514260 6.78362632
0.00096666 0.00022727 -0.00027351
-14.98725347 -5.21121608 -4.33909737
0.00066618 -0.00085863 -0.00054173
-12.24931248 -4.64666311 -3.80897209
-0.00008011 -0.00012163 -0.00030198
-11.05762811 -2.10535736 0.10925600
0.00063553 0.00022281 -0.00019416
-9.47284276 0.09360324 -1.09146817
0.00025840 0.00011189 0.00090567
-10.94667868 12.65474967 21.81784642
0.00051979 -0.00006688 -0.00011689
-12.59302075 13.96059323 19.83575877
0.00089853 -0.00036821 0.00015609
4.96693275 -5.20157385 8.32483182
-0.00060245 0.00002488 -0.00082720
6.82557202 -5.72979615 10.45108140
-0.00056601 -0.00059421 -0.00016661
11.73388211 -9.90011155 6.36455296
0.00025580 0.00004992 0.00008379
10.75026662 -7.28350120 5.00806212
-0.00037039 -0.00008018 -0.00000223
10.80604090 -17.76498495 6.97129046
0.00004879 0.00049786 -0.00010418
9.42713926 -16.15022139 4.81890480
-0.00018871 -0.00044879 0.00026232
-8.77915007 -7.66516330 7.19578518
-0.00094796 -0.00021131 -0.00012868
-6.94004733 -5.50865215 8.34727640
-0.00120634 0.00022535 -0.00010176
4.48966075 11.67139984 14.11702329
-0.00066329 0.00030690 0.00090921
4.83099904 11.73769632 17.06833299
-0.00024299 -0.00064260 -0.00039021
-7.46116376 -15.98693470 -7.08894931
0.00018809 -0.00043142 -0.00066025
-6.82346889 -13.03142629 -7.50162954
-0.00020471 0.00086527 -0.00050816
-2.93886327 -13.50640632 1.86364314
0.00007958 0.00019791 -0.00082551
-3.23483719 -16.50592791 2.22484328
0.00041018 -0.00094153 -0.00018176
-5.31788724 -3.51530296 4.31829487
-0.00028784 -0.00041656 -0.00036563
-3.03075710 -2.68165287 6.03548839
-0.00072982 -0.00047951 -0.00007375
6.82205507 -4.69695110 -18.91134089
0.00005072 -0.00002811 -0.00039840
7.89348026 -6.30743038 -21.22110002
-0.00008844 0.00060199 0.00049655
5.06312015 2.92288610 -8.26247604
0.00105487 -0.00020424 0.00018084
3.96141235 0.15001118 -8.59393267
-0.00001264 0.00008159 0.00000635
-1.93111178 -8.75005090 2.96554977
0.00063330 -0.00013873 -0.00015160
-1.79722625 -6.10103504 3.95095987
-0.00020439 0.00020609 0.00047407
15.18029152 19.25842200 -1.85859783
-0.00010279 -0.00002819 -0.00008922
16.03391241 16.98878150 -3.70152784
0.00120787 -0.00007660 -0.00094476
26.08937399 18.28557116 4.49287896
-0.00001054 0.00026842 0.00081321
27.00061518 20.92533710 4.24191835
0.00031827 -0.00050844 0.00097846
21.30060009 7.12572779 -2.15380538
-0.00121342 0.00015431 -0.00043887
19.41477927 7.07473096 -4.48834384
-0.00131237 -0.00005562 -0.00127335
5.24022096 -11.47943259 -17.07581415
-0.00057772 0.00018022 0.00030910
4.90059415 -9.33258673 -14.83048633
0.00100127 0.00010868 -0.00008982
18.95658597 3.42202003 -2.76936194
0.00041264 -0.00007371 0.00034336
18.73011277 0.59707626 -1.93173052
-0.00142381 0.00132405 0.00025688
-5.00043440 11.99654030 4.88860748
-0.00027268 0.00060654 0.00048369
-5.91762212 13.12326877 2.15827176
0.00018220 -0.00048097 -0.00056684
6.79906670 -11.06930314 2.60981073
-0.00013477 0.00054913 0.00064559
5.01682167 -13.23574973 2.80680310
0.00037923 0.00025387 -0.00014843
-9.85382062 13.99683979 2.43102481
-0.00062244 0.00038746 -0.00032238
-8.57851473 15.38922176 0.10293928
0.00005321 0.00055029 0.00005187
-16.73480898 4.72643552 -41.95211085
0.00082843 -0.00004003 -0.00043914
-17.98946058 6.33056974 -43.83265367
0.00074187 0.00020237 -0.00068171
-11.32445142 -10.05494591 11.57382960
-0.00002643 0.00077294 0.00080438
-11.91181988 -11.17428854 14.43744906
-0.00036987 0.00145000 0.00001320
-17.66765453 -4.25972724 -7.15881112
-0.00050296 -0.00068184 0.00111617
-16.54371605 -1.50940690 -7.42277637
0.00031507 0.00092563 0.00047146
4.94920565 15.50810300 -0.65955691
-0.00004088 0.00059243 0.00011885
7.68552296 15.40858023 -1.66887436
0.00043185 -0.00006908 -0.00021062
0.20614792 -15.74040479 7.97857974
0.00034385 0.00100778 0.00036475
-0.35421788 -15.93320147 5.03920187
0.00170237 -0.00036839 -0.00011071
2.14342147 6.13057926 14.69164690
-0.00045483 -0.00009153 0.00026089
4.42317864 6.06517442 13.00537376
0.00013599 0.00016948 0.00020225
-8.98852352 -2.43365089 7.64395276
-0.00038709 0.00012106 -0.00029186
-7.51330619 -2.41883237 10.29810321
-0.00034646 0.00077165 0.00002785
11.07076360 2.65381024 10.15090519
-0.00068355 -0.00080189 -0.00018855
12.87836538 2.63427774 7.97033215
-0.00063030 -0.00145331 -0.00038034
-13.55969127 10.13780824 -5.99668258
0.00062349 0.00092638 -0.00063677
-15.25302991 9.88649630 -8.44102484
0.00022024 -0.00055378 -0.00063870
2.44378457 -6.03259609 10.97257891
-0.00047831 0.00103922 -0.00005921
-0.07510249 -4.95139843 10.34644407
0.00052122 -0.00036775 0.00086366
-30.25705037 2.10309013 -6.07841009
-0.00009460 -0.00047070 -0.00022011
-29.04577783 1.89149684 -8.88043575
0.00083636 -0.00030253 0.00132452
-6.66410352 6.46566259 8.92715326
0.00013941 -0.00048057 -0.00067426
-5.57737269 7.75198041 11.31656283
0.00007472 0.00086942 -0.00012852
-9.12733154 -7.84836935 -8.26668161
0.00021945 0.00063989 -0.00130240
-6.11717080 -7.23451555 -8.41707495
0.00016959 0.00030987 -0.00053028
-2.28082726 7.88385931 15.16630643
0.00054163 0.00060366 0.00086427
-0.78917219 9.28437361 12.52117717
0.00061719 -0.00017906 0.00025299
-5.76484276 -20.72226040 1.51515297
-0.00055506 0.00045991 -0.00036134
-7.12925942 -18.02068081 2.05202775
0.00016029 0.00067829 0.00070165
11.64001552 23.35179476 -10.52547500
-0.00041492 -0.00003820 -0.00021737
8.95854215 24.53306703 -9.95257440
-0.00139217 0.00023550 0.00017759
0.78427012 -2.19431756 -7.01934239
-0.00005855 0.00020499 -0.00031636
1.06560418 -3.39618344 -9.89779266
-0.00039439 -0.00065582 -0.00020444
-12.94541761 -6.81967736 12.20795410
0.00001237 -0.00031651 0.00013494
-13.79370631 -4.09387296 13.06478072
0.00049484 -0.00021009 0.00001035
0.82957412 8.03283771 1.53670199
-0.00016327 -0.00014187 -0.00025765
3.16433464 7.98583363 -0.46225188
0.00015901 -0.00037778 -0.00107929
4.13049812 7.35024975 18.55407285
0.00028491 -0.00003691 0.00019931
3.16441584 10.10165112 19.07620577
0.00065129 0.00065634 0.00049861
0.45467736 14.32359608 -2.97433151
0.00120108 -0.00018278 -0.00044149
-0.78703092 13.51089398 -5.61468201
0.00102963 0.00055762 0.00067864
9.12921303 5.19470802 -2.67671052
-0.00061348 -0.00015815 0.00053534
9.84447290 3.51430899 -4.75921135
0.00000262 -0.00043433 -0.00071352
8.16569769 -11.57085924 9.39718226
-0.00002373 0.00111132 0.00048565
9.91242754 -13.51079831 7.66181203
-0.00070652 -0.00017317 -0.00028831
-20.58187553 24.69294670 2.90033296
-0.00031257 0.00013799 -0.00027133
-19.01677161 23.85731716 0.32826449
-0.00032050 -0.00064349 -0.00005386
7.08333544 7.28864693 -13.83160899
0.00021536 0.00030454 0.00058456
4.18977892 7.38043925 -14.68315357
-0.00012190 0.00028667 -0.00047384
-13.26034017 1.73353442 -0.31600848
-0.00011240 -0.00074201 -0.00068911
-13.87403973 3.59380464 1.83259890
-0.00019706 -0.00010479 -0.00070811
-11.33057279 6.91730407 -7.80390108
-0.00043354 -0.00015426 -0.00040678
-9.94938592 4.22785800 -7.72236052
0.00005420 0.00075334 0.00078171
2.50933569 -19.84014200 -3.73444804
-0.00010773 0.00050649 0.00009453
5.24196540 -20.46588228 -3.59568296
0.00033196 0.00040533 -0.00056731
1.65929508 -11.88788284 9.03832763
0.00050121 -0.00019043 0.00048920
-1.33997093 -12.13134280 9.30213071
-0.00062351 0.00107104 0.00067593
0.72583567 -7.05548269 0.53386718
0.00027753 0.00006578 0.00190370
1.58149136 -5.04210618 -1.64260420
-0.00057212 -0.00009572 0.00013228
-1.36726193 3.46262161 -10.39371655
-0.00007985 0.00004251 -0.00077544
-1.35852974 0.62606344 -9.74933286
0.00024472 -0.00003584 0.00030203
-0.82481477 -2.14730891 -2.75085909
-0.00008668 0.00055409 -0.00006137
1.83346826 -1.16131615 -3.09424652
0.00032766 -0.00060554 -0.00016713
16.90508292 1.38271850 -15.62022737
-0.00019133 0.00048822 -0.00002198
17.37116663 3.12498877 -18.06034771
0.00064124 0.00053478 0.00023425
-1.18723829 15.77364473 -9.83660928
0.00025064 0.00047419 -0.00002699
-2.93903900 13.15317660 -9.57918060
0.00090161 -0.00064597 0.00003645
-5.01989830 13.84083109 8.75379572
-0.00088237 -0.00029104 0.00113784
-5.63494284 11.06992850 9.48749971
0.00003389 0.00033434 0.00093188
14.20600548 9.07896656 0.55808777
-0.00112939 -0.00123121 0.00171154
13.41663045 7.55172197 2.90016015
-0.00008828 -0.00037145 -0.00022501
-4.70567173 -3.32020422 -1.39008966
0.00014510 -0.00106333 0.00016463
-2.84890107 -2.71492040 0.79065936
-0.00009010 -0.00063192 -0.00035308
-11.72301731 -3.26136553 3.84186837
0.00100827 -0.00068135 0.00016815
-11.15164327 -0.58237066 3.73040816
0.00020384 0.00040815 0.00064969
-8.45780996 -0.99671541 -8.98723438
-0.00012923 0.00093981 -0.00038023
-8.61130383 -4.20448310 -8.99323404
0.00068492 -0.00000255 0.00058713
10.15221708 -13.32800302 -0.85468187
0.00001635 0.00035624 -0.00012168
8.90429722 -15.59396488 0.51671935
0.00015044 -0.00022095 -0.00130562
-0.12750969 -0.58896017 8.55137840
0.00061105 -0.00019602 0.00101527
-2.52021472 -0.63546922 10.23110867
-0.00033536 -0.00046602 -0.00088994