First atomset in PBE400 file s0012/md031.r
7.31012999 -8.10487786 7.67333955
0.00019206 0.00003396 0.00029492
-10.75512274 -15.62884649 -1.83338696
0.00025729 -0.00013334 -0.00008268
-19.95917910 -2.17039481 12.64794388
-0.00038417 0.00018709 0.00036915
7.45994867 7.31029638 -10.19041713
0.00026007 0.00033912 -0.00046880
-6.24748131 13.86484393 -14.30971317
-0.00012040 -0.00039101 -0.00019519
11.64508635 8.56777342 -12.90418447
0.00008844 0.00003994 -0.00024982
1.79853170 -9.74388539 -8.46785505
-0.00002114 -0.00001233 0.00010589
10.19514004 -1.15751535 -10.57312902
0.00018265 -0.00002703 -0.00004041
0.69701592 -4.51958422 -26.69714988
-0.00007258 -0.00032565 -0.00005127
-5.94323228 5.97865065 0.05825328
0.00016315 -0.00023892 -0.00017865
-2.89740476 -27.61070369 27.14477996
-0.00006164 0.00011602 -0.00018958
-3.61088962 4.02776862 -14.04398155
0.00002730 0.00001271 0.00005360
16.50315400 -5.17693625 -6.85272415
-0.00037240 -0.00054286 -0.00005665
-10.62935806 3.84015302 -5.62958235
-0.00031953 0.00020183 0.00004956
-1.97259631 12.10167096 3.09166361
0.00001386 -0.00049456 0.00010824
10.56839630 23.51856324 7.90237420
-0.00038267 -0.00019685 -0.00017956
22.55508933 1.82322251 20.52742199
-0.00001518 -0.00012924 -0.00027646
18.44871028 10.32524601 6.47051903
-0.00018870 0.00021342 0.00010412
4.88876877 10.98100467 -11.76109269
-0.00009207 0.00031280 -0.00033428
1.30107420 -7.50934397 4.16347968
-0.00014830 0.00035700 0.00012326
-0.07539301 -14.55305627 10.74995577
-0.00019989 -0.00002357 0.00000199
8.48543254 1.55311437 -6.39774822
0.00031927 0.00003562 -0.00044884
-16.71373723 8.56469565 -1.45766570
-0.00024960 0.00038284 -0.00012600
14.02990534 15.86545653 1.04083505
-0.00009138 -0.00023509 -0.00063258
-11.84777083 0.40534761 -0.72571847
0.00001247 -0.00036353 0.00047894
-5.83249339 -9.11852213 -3.63850070
-0.00051430 0.00040940 -0.00019075
1.07557362 8.23019625 -17.77526778
0.00010623 -0.00019248 0.00019764
3.30117106 3.05467386 0.33592449
-0.00007428 0.00026295 -0.00005620
-8.03140814 -0.90513964 6.72967903
0.00020991 0.00006683 0.00011328
5.07586851 4.92220980 -4.65805993
0.00036002 0.00001345 0.00005291
10.17756009 -4.23729626 0.29680439
-0.00002142 0.00009763 -0.00004793
-11.60971094 -9.65971055 10.18457530
-0.00026393 -0.00017171 -0.00006882
8.58658468 19.45059847 5.12840809
-0.00001639 0.00008671 0.00014817
1.01602145 7.70294786 0.28094180
-0.00009282 0.00031968 0.00032154
-1.93922141 6.47906746 -3.53502488
-0.00022922 0.00010200 -0.00024470
-8.35288187 2.31717318 2.87678622
0.00021772 -0.00020804 -0.00015305
5.85274586 -11.90539297 4.16416390
0.00011313 0.00015231 -0.00010202
-32.11909106 5.60244257 -9.83337259
0.00020254 -0.00005251 -0.00017212
21.59810876 -8.24975719 -11.92095597
-0.00013868 0.00003468 0.00022105
-0.15171850 -22.20564928 5.14577324
-0.00054043 -0.00015142 -0.00008566
-4.19791569 8.12971081 14.63539232
-0.00022612 -0.00018187 0.00044780
-19.58117721 4.06856108 7.48685506
0.00000725 0.00030517 0.00013872
6.33670561 -7.93077405 15.31304228
0.00037091 0.00012993 -0.00003871
-0.72819995 -9.87664196 -3.61748070
0.00027919 0.00015067 0.00034686
-7.20284609 -5.90201790 5.44166824
-0.00019823 0.00010028 0.00002333
13.44809687 -16.58315917 5.17561808
-0.00001548 -0.00019616 0.00005887
-8.75524528 10.68494923 -5.57602692
0.00029716 0.00033998 -0.00036000
8.11048577 4.30478087 0.91285520
0.00011616 0.00038529 -0.00024972
5.94847735 -3.01463975 -6.32701894
-0.00000090 -0.00042316 -0.00005391
-4.56597495 -1.25153127 -0.76009270
-0.00007131 -0.00021097 0.00041337
5.59331226 -5.02637485 -1.72254170
-0.00027287 -0.00042537 -0.00000455
-11.72266998 -6.19998715 -8.80935556
-0.00031437 -0.00037875 0.00026857
-4.65078612 20.78611459 -10.54547021
0.00026688 0.00055926 0.00004648
-19.72211888 -10.25403096 -0.65121330
-0.00039249 0.00005019 0.00018418
2.74289164 -6.26406454 -13.81684763
0.00024695 -0.00004891 0.00009387
-8.66847230 0.72065864 11.47221482
0.00020507 -0.00016024 -0.00010414
3.84895481 -1.96291666 5.88225939
0.00001475 -0.00007243 0.00007683
9.10637866 -12.69567442 -5.49442832
0.00042816 -0.00035591 -0.00000186
1.53300003 5.26882487 13.83045939
-0.00010071 -0.00004212 -0.00055013
-0.52516886 0.50226130 15.38554992
0.00004001 0.00023264 0.00012020
-18.01252078 2.94388837 12.03427769
-0.00001227 0.00012298 -0.00026028
-8.47610328 -1.10429373 19.18931371
0.00012258 -0.00016882 -0.00009377
8.68346639 4.10775601 6.14572412
0.00004171 0.00030171 0.00005650
11.81504699 10.95948714 2.65107212
-0.00006234 0.00016397 -0.00012524
5.92625844 -7.79424538 8.98483806
0.00011406 0.00030888 0.00070614
8.67822848 -8.72337490 8.89616094
-0.00087459 -0.00007598 -0.00020938
-9.15218395 -16.61739838 -1.28842566
-0.00046721 -0.00037485 0.00018404
-9.91573546 -14.58038347 -3.20066124
0.00025456 -0.00021690 -0.00005942
-18.65399794 -2.64053378 13.86384198
-0.00032292 -0.00006797 0.00075156
-19.27587848 -0.73098195 11.83429241
0.00025796 0.00025938 0.00000447
8.34310646 7.89938640 -8.75082827
-0.00048725 -0.00034799 -0.00002621
6.53848774 8.90079030 -10.80760073
0.00020782 -0.00016753 0.00075275
-6.32610643 15.14150295 -15.65708160
-0.00030735 0.00024199 0.00037000
-5.60426243 12.31567015 -15.51038723
-0.00046662 -0.00124562 0.00009772
11.65260140 10.34387504 -12.02262605
0.00190483 -0.00069444 0.00045501
10.09892963 7.60571618 -12.89693194
0.00048521 0.00040808 -0.00008300
1.42703497 -10.30582726 -6.81333060
0.00028489 0.00006577 0.00014280
0.13395276 -9.48181870 -9.34168485
-0.00057739 0.00019460 0.00039517
10.57782945 -2.85742998 -9.87921201
0.00024325 0.00040508 -0.00020217
9.40030561 -0.22080768 -9.21198373
0.00011532 -0.00057490 -0.00098901
-0.05086577 -2.88869421 -26.56237411
0.00053904 -0.00039754 -0.00052642
2.30291566 -4.44190568 -25.69930190
0.00052606 -0.00004016 0.00036633
-6.35214624 4.37395656 0.88861892
0.00026082 0.00027368 0.00017616
-5.65417550 7.00924106 1.53107957
0.00056369 -0.00021924 -0.00009972
-1.47081754 -28.90661531 27.26908738
-0.00019108 0.00011823 0.00015493
-2.90185377 -27.05663059 25.33077715
0.00085505 -0.00061457 -0.00068958
-2.38441560 3.54074930 -15.33356218
-0.00030532 -0.00007242 -0.00075955
-2.58792009 4.72199650 -12.51723816
0.00099674 0.00066373 0.00051422
17.64336410 -4.53453011 -8.25098282
-0.00031739 0.00031818 0.00114571
16.51518938 -3.57954935 -5.79729306
0.00072925 -0.00087131 0.00101038
-11.16950399 5.19883787 -4.50046062
-0.00020476 0.00038702 0.00013209
-9.75193012 4.59567303 -7.20719043
-0.00010285 -0.00047597 0.00072237
-0.75269155 11.12984615 2.13827980
-0.00007904 -0.00040320 -0.00035488
-0.91799809 13.32221866 3.91641304
-0.00003462 -0.00034748 0.00041265
12.17020713 22.60172902 7.77023754
-0.00025387 -0.00069024 -0.00001244
10.14830648 23.34849933 9.66286791
0.00102565 0.00075230 -0.00018563
21.11364884 0.87273138 21.45831106
0.00051109 -0.00013615 -0.00058651
24.00604584 1.86477608 21.62775864
0.00041410 -0.00020373 -0.00018442
19.57620863 10.81145796 5.04676995
0.00064162 -0.00132989 0.00028974
19.26513974 8.92789991 7.42678558
0.00000139 -0.00085899 0.00014755
3.78610809 9.90102399 -12.71036606
0.00108789 -0.00021728 0.00035454
3.78974508 11.44173843 -10.42952827
-0.00107582 0.00032272 -0.00029263
2.48419417 -6.23049555 3.39741383
-0.00050520 -0.00014807 -0.00022371
2.21946074 -7.85555097 5.78809717
0.00035500 0.00082757 -0.00031068
0.28843993 -16.28110992 11.45518865
0.00147640 -0.00041002 -0.00072374
-0.65443043 -14.78902445 9.12797725
0.00026730 0.00031757 0.00022215
10.16911107 2.41124537 -6.25498207
0.00044756 0.00020114 -0.00005925
7.28415596 2.62447885 -5.42258525
0.00039804 0.00026032 0.00062267
-15.93763755 6.99498801 -0.58364227
0.00120917 -0.00015450 0.00052508
-15.57329419 9.37886957 -2.65725283
-0.00037160 0.00018954 -0.00036794
12.63490530 16.82330303 0.16977030
0.00128983 -0.00013705 -0.00023853
15.22247487 15.56729095 -0.37786020
-0.00035440 0.00021727 0.00020836
-10.58429056 1.11645138 0.46277879
-0.00052741 -0.00036466 -0.00046205
-13.20880709 1.74874525 -0.17017248
-0.00131154 0.00145358 0.00018623
-4.00822459 -9.84458645 -3.58375798
-0.00035976 0.00012598 -0.00026423
-5.66638131 -7.56294863 -4.60724540
0.00000577 0.00118897 0.00050662
0.41547883 7.49676900 -19.37925417
-0.00087163 -0.00068560 -0.00025808
1.98321893 9.71318383 -18.34325606
0.00043900 -0.00023475 -0.00021117
2.19774588 4.61314064 0.57749059
-0.00090232 0.00032839 0.00074971
2.79428939 2.22797744 1.96514510
0.00041419 0.00063223 0.00013396
-7.65167036 -2.69655795 6.46301863
-0.00033962 -0.00079134 -0.00111437
-8.13591712 0.01570711 8.41989688
-0.00058765 0.00095209 0.00019444
5.43836974 6.47491647 -3.71863583
-0.00032720 0.00008254 -0.00018071
4.00816541 5.65986976 -6.15260396
-0.00001722 0.00055440 -0.00047936
9.50898376 -4.00971066 2.10898850
0.00086364 0.00089505 -0.00031643
10.83825691 -2.39143875 0.23989284
0.00012396 -0.00039125 -0.00075373
-9.78420086 -9.65844417 9.38586770
-0.00031442 0.00018515 -0.00040807
-11.16902676 -8.62630191 11.76148568
-0.00007919 0.00033286 0.00061249
8.00595635 18.10294343 6.10138570
0.00048618 -0.00041903 -0.00036449
9.39485174 20.76154560 6.06049350
0.00020321 0.00045013 -0.00029531
2.53675541 8.42723293 -0.48166858
-0.00029213 0.00017225 0.00090347
-0.11248999 7.49689447 -1.23303021
-0.00038736 -0.00074359 0.00046661
-3.75173346 6.73082510 -2.94319602
0.00070862 0.00051763 -0.00115604
-1.72056557 4.62977301 -3.45322254
0.00101008 0.00001035 0.00044444
-8.98667441 3.91196584 3.56242613
-0.00046949 -0.00032673 -0.00007935
-8.10130935 1.17462530 4.24642730
0.00024631 0.00038746 -0.00002759
7.22284399 -12.84361367 3.51913913
0.00071602 -0.00029334 0.00046284
6.70664708 -10.57007165 5.26750648
-0.00026812 -0.00026582 -0.00040629
-30.42395175 6.58036783 -9.70129659
-0.00076379 0.00111036 0.00043375
-33.18972224 6.72000524 -10.91960013
0.00007084 -0.00051921 -0.00081801
20.65400467 -6.61725096 -11.72292744
-0.00028244 -0.00034913 -0.00048275
20.07185125 -9.06921560 -12.94921002
0.00043930 0.00069229 0.00180849
-1.36509779 -23.62161188 4.79863747
0.00028414 0.00035030 -0.00004761
0.97953804 -22.97871311 6.34178344
-0.00039743 -0.00042425 0.00076159
-3.07875895 8.14075473 16.31110295
-0.00062981 -0.00040048 -0.00027929
-3.04175209 8.90209957 13.40404172
0.00066587 0.00057323 -0.00039521
-17.96512581 4.16370537 6.70072964
0.00058193 -0.00056405 0.00006591
-20.69161638 5.11572510 6.52214632
0.00042924 -0.00040115 -0.00056944
6.93126317 -6.19575382 15.80477578
0.00051748 -0.00016464 0.00105072
4.47185123 -8.07104489 14.92465202
-0.00029281 0.00136273 0.00052793
-0.24214656 -8.16643669 -3.90133071
-0.00028565 0.00039685 0.00079672
0.45697749 -9.92085688 -2.18931456
-0.00054489 0.00038885 0.00020655
-8.12611580 -6.21046468 3.72345497
-0.00091972 0.00002910 -0.00005981
-5.41396786 -5.52611462 4.89221376
-0.00039115 0.00012641 0.00034411
13.71492492 -16.13805798 6.88228438
-0.00068161 0.00008942 0.00047463
13.39954726 -14.72619103 4.35936426
-0.00006165 0.00066035 0.00068954
-7.42587550 12.13080332 -5.30956654
-0.00020501 0.00058364 -0.00007928
-7.96969501 9.52904628 -6.66389312
-0.00020675 -0.00067997 0.00007754
6.38634961 3.50741603 0.68450385
0.00023431 0.00078485 0.00013172
8.75589948 3.94522099 2.72023133
0.00087122 -0.00000150 0.00006000
5.63795488 -3.79203982 -4.60533780
0.00050971 -0.00072540 -0.00007669
6.87935783 -1.48664600 -5.86391973
-0.00013529 0.00034852 -0.00009305
-5.75541043 -1.34003927 -2.17561098
0.00040793 -0.00032645 0.00059996
-5.36149828 -0.08480867 0.39247588
-0.00027495 -0.00082212 0.00026532
5.68869841 -6.76945969 -2.33726669
0.00111313 -0.00057560 0.00075907
7.52124591 -4.38684319 -1.39718928
0.00067482 0.00060510 -0.00067853
-12.93528289 -7.37101118 -8.19822078
0.00027644 0.00043162 0.00036919
-10.06540296 -6.09720308 -7.90266256
0.00030877 0.00123198 -0.00018313
-5.72654188 21.96863221 -11.42255833
0.00067384 0.00111597 0.00081303
-3.22536803 21.58098431 -9.65200587
0.00003995 0.00016494 -0.00005517
-18.88313390 -11.54775088 -1.64479627
0.00012304 -0.00006137 -0.00027473
-19.06925555 -10.79027332 1.03639485
-0.00003061 -0.00015952 -0.00004859
0.98350887 -6.92556347 -13.57174989
0.00029892 -0.00039550 0.00101371
2.89881230 -5.22496020 -12.26748340
0.00063982 -0.00010152 -0.00030736
-10.22809377 0.08459530 12.36090355
-0.00035931 -0.00017761 -0.00000447
-8.57111383 2.42648007 11.77973832
-0.00008694 -0.00018919 0.00009805
3.62863658 -3.50961897 6.87598223
-0.00059195 -0.00083439 -0.00026874
5.63241982 -2.07362599 5.64916221
-0.00102037 -0.00098141 0.00036526
8.27935531 -11.27645181 -6.50208601
0.00007997 -0.00015256 0.00063751
10.94959844 -12.13579201 -5.83091046
-0.00001973 -0.00006756 -0.00018762
0.18711105 4.15232070 14.26839219
0.00046565 0.00006255 -0.00018708
2.73423033 4.09616832 12.99601672
-0.00019958 -0.00071086 -0.00033830
0.97721483 -0.20151424 14.58742055
-0.00008405 -0.00046127 0.00050380
-0.09509317 1.29964756 16.96782784
0.00093465 0.00013443 0.00004154
-18.20260720 3.03452113 10.27299392
-0.00064276 -0.00168206 -0.00033342
-17.22285961 4.54655489 12.56182279
0.00063035 0.00026783 0.00072805
-8.98373000 0.67788768 19.04376726
0.00029912 0.00105136 0.00083968
-10.11422095 -1.91946823 19.37981505
-0.00086991 0.00067970 0.00016527
9.55795593 2.70759581 7.07438028
-0.00115078 0.00025339 -0.00002270
9.85611149 5.60089966 5.69263010
0.00000104 -0.00070814 0.00098779
11.62183819 10.45980417 0.96404573
0.00015178 0.00086281 0.00071221
12.25876003 12.73196026 2.47462719
-0.00006046 -0.00123195 -0.00054622