First atomset in PBE400 file s0029/md104.r
-1.70014720 -3.71179534 -2.77332920
0.00047593 -0.00022489 0.00004182
-8.28830535 9.86174651 -4.34421163
0.00017450 0.00011149 0.00005195
-5.41538242 -2.61560589 -9.53575548
0.00000724 0.00009887 0.00005839
2.63202479 -11.72055458 20.58523230
-0.00027136 0.00013053 0.00004445
-12.06939864 -15.55154436 -8.43073017
-0.00019773 0.00005156 0.00010170
-7.51203781 2.47096741 -17.21213868
-0.00000081 -0.00009306 -0.00008479
-19.59004126 -14.59610585 16.39849866
-0.00022941 0.00018733 -0.00010169
-8.68642773 -16.70320831 -12.08947189
-0.00055044 -0.00021097 -0.00027500
5.34422474 -8.35188836 -0.80715924
-0.00005455 -0.00022467 -0.00026714
9.77895923 -9.99592822 2.38575943
-0.00013698 0.00010446 -0.00001785
7.35575935 -3.27679309 -24.14828342
0.00015872 0.00012889 -0.00044412
20.16436815 8.07316148 11.47044046
0.00035373 -0.00012758 0.00043679
10.65942294 9.33577736 -15.55819969
0.00023666 -0.00007173 -0.00011748
11.26556725 0.04182691 15.32437494
-0.00020350 0.00021154 0.00015650
10.95188178 21.16576237 -27.08881050
-0.00010268 -0.00001047 0.00011120
1.64853565 2.35436106 -6.72446371
-0.00003722 0.00016488 -0.00004401
4.03527780 35.32073211 11.86600271
-0.00006951 -0.00003132 0.00025718
-2.86364545 0.61820163 2.54564012
0.00023939 -0.00003790 0.00034423
-14.24636362 16.58005507 10.73567114
0.00005970 0.00034342 -0.00025442
-3.56974237 10.78833092 -2.88122774
-0.00010184 -0.00025625 -0.00025169
30.33140215 8.97465487 24.90695493
-0.00001939 -0.00015369 0.00015998
20.58823266 14.40659740 -9.46107705
0.00008629 -0.00012640 -0.00041442
-19.86687141 -19.35717608 -0.15971307
0.00011908 -0.00011254 0.00015823
-0.80537191 -9.55546926 -18.68331381
0.00010963 0.00018927 0.00019972
-8.22066507 -5.44258975 -5.74901299
0.00016427 -0.00009413 0.00017162
10.22692826 -19.72292733 7.40058755
0.00004086 0.00012536 -0.00017337
29.39064090 30.03945163 34.16297052
0.00000380 -0.00010528 0.00004840
-9.16344796 17.72247312 -12.40179290
-0.00029528 -0.00003951 -0.00020558
7.37510165 -2.56399884 12.13009037
-0.00017270 -0.00012765 -0.00008285
-0.80569436 11.95510285 -13.71532347
-0.00009332 0.00015756 0.00003859
-14.59908507 3.79691259 -3.79785743
-0.00016838 0.00018158 -0.00003629
-1.50363304 -8.52072718 -4.48608747
-0.00009797 0.00024020 0.00000590
-13.93812869 -9.90025875 -8.50935866
-0.00024886 0.00000126 -0.00015264
-1.39677958 -14.63067122 -7.61588549
-0.00003516 -0.00015167 0.00006762
-29.11458737 -7.61874832 3.51648759
0.00009319 -0.00041969 0.00005793
11.51831331 -9.76810653 -26.56660885
-0.00016777 0.00006817 0.00015433
26.62665399 -6.34194937 3.73129506
-0.00014008 0.00017888 -0.00002103
-9.15266719 25.05447405 11.45893489
0.00010646 -0.00025436 0.00001519
9.80862284 4.50955458 1.83597140
0.00013901 -0.00004316 -0.00003074
27.87176084 15.79565243 15.98596532
0.00017043 -0.00022074 -0.00020239
-15.76500912 -14.37499743 -3.68099861
0.00019248 0.00026055 -0.00001494
3.10608513 -26.09800395 14.34703057
0.00025374 -0.00008830 0.00042749
-17.04038287 3.21194183 -8.62925381
0.00026900 0.00030742 -0.00012208
-2.17549020 5.10839763 7.49976278
0.00003871 0.00000375 0.00009155
8.85902767 -3.24197147 -18.67017351
0.00022785 0.00026001 0.00023339
-9.30894874 0.78535670 -1.27196329
0.00023283 0.00002507 -0.00026971
19.38995733 8.15498340 3.70237626
0.00018651 0.00014173 -0.00034697
-1.23380644 -4.15889710 11.52782516
0.00000160 0.00033651 0.00019873
2.20689307 -1.21996322 4.53329797
0.00030417 -0.00049251 -0.00004608
-9.46024507 -10.73766926 5.33024400
-0.00018076 -0.00018941 -0.00038338
6.53844750 0.00726959 -16.07870218
0.00005887 0.00000226 -0.00049607
-20.58999547 5.91974923 6.40160296
0.00007665 -0.00017193 0.00027011
14.05733826 21.44025979 4.55414608
-0.00013234 0.00014957 -0.00001530
-26.97905648 25.45127901 -7.81103178
-0.00056192 -0.00006999 -0.00007649
-6.54794215 -4.96490336 22.71532368
-0.00006554 -0.00000890 0.00015243
-0.71966688 -16.48193907 -0.57297675
0.00017953 0.00007553 -0.00018138
-8.59156996 5.47052050 -21.94917672
-0.00001743 -0.00028765 0.00009215
6.78715260 -8.76963750 6.52861348
-0.00027302 -0.00021195 0.00019203
17.86250209 -4.64093947 -15.70479388
-0.00004698 0.00002915 0.00029906
3.07501650 -0.96219299 -1.39591174
0.00036443 0.00020633 0.00043919
-7.90999106 -9.56900303 14.94713976
-0.00020612 -0.00024501 -0.00012563
-4.08131491 -20.27024533 -2.09383381
-0.00026521 -0.00004795 -0.00009642
-8.21053785 -18.92389573 -5.28722534
0.00001474 0.00014275 0.00005775
3.66573131 -12.95502384 28.38005898
-0.00012372 -0.00017758 0.00006227
-3.13255405 -3.78426871 -1.46849652
0.00060384 0.00075383 0.00005054
-0.28530967 -2.90379236 -1.99224912
0.00027816 0.00025701 0.00092378
-8.38459510 8.06342134 -4.44763928
-0.00092835 0.00035744 0.00144622
-9.79116011 10.92322216 -4.06252695
-0.00067006 0.00000723 -0.00008456
-6.57272416 -2.56363985 -10.96776293
-0.00046949 -0.00082603 0.00033063
-6.40659783 -3.53924419 -8.13320967
0.00012036 -0.00002750 -0.00082049
1.26429478 -10.78279981 20.00487508
0.00045998 -0.00166777 0.00057082
3.21886678 -13.02971587 19.50936888
-0.00020051 -0.00060227 0.00063603
-10.80610181 -15.76649065 -9.76448219
0.00007573 0.00031638 -0.00046258
-13.73843813 -15.38243372 -9.27345105
-0.00041167 0.00043301 0.00033748
-7.56479137 4.12073898 -18.21635869
-0.00056801 -0.00063355 0.00022184
-5.87247174 2.07323506 -16.51795439
-0.00070475 0.00046159 0.00018841
-17.78298103 -14.43153750 16.97680831
-0.00030661 -0.00002827 -0.00044033
-20.00847413 -13.18362476 15.30053683
-0.00043552 -0.00049314 -0.00052811
-9.78768899 -16.66071589 -13.69758209
-0.00008813 0.00040765 -0.00064303
-6.90224560 -16.07702295 -12.33981039
-0.00004527 0.00033447 -0.00066840
4.46230552 -9.73600603 -1.76117408
-0.00089517 0.00003868 -0.00052881
6.39936200 -9.33779128 0.15442842
0.00045539 0.00000510 0.00045795
9.07015944 -11.66743837 1.93136379
-0.00039985 -0.00087837 0.00069639
8.87651446 -9.37077326 4.05412811
-0.00008700 0.00070952 -0.00034383
8.75717785 -2.91058136 -25.28233358
-0.00014567 -0.00048916 0.00026596
7.00846785 -5.11740545 -24.56882023
0.00084622 0.00074518 0.00061968
20.95381221 7.88715755 13.19519606
-0.00068584 0.00027966 -0.00020633
20.82111018 6.70071967 10.44560773
0.00041278 -0.00101453 -0.00048506
9.37107730 10.29934606 -14.45660663
-0.00044830 0.00081917 0.00003958
9.65696537 7.83078088 -16.20638320
0.00023662 0.00006267 0.00033423
9.99229957 1.39981367 15.50199672
0.00036626 0.00007338 0.00059477
12.64407068 0.62093009 14.01018105
0.00059214 0.00078580 -0.00062334
12.17066821 19.83936202 -27.79090678
-0.00000575 0.00025346 -0.00083905
10.89048942 21.99378003 -28.71578102
0.00108829 -0.00035182 0.00060093
1.84425106 0.85374358 -5.74112949
-0.00134262 -0.00042744 0.00129643
-0.01832656 2.42760185 -7.46986385
0.00044557 0.00014053 0.00001728
2.31505849 35.52905532 11.06080725
0.00078729 0.00021755 0.00007059
4.46444824 36.99174209 12.61362162
0.00001946 -0.00095701 -0.00155064
-3.87716937 -0.67973242 3.45029143
-0.00046461 0.00106947 -0.00060601
-3.12015109 2.08974693 3.51750837
-0.00054640 0.00003851 0.00028985
-14.14050497 15.13293082 12.10068249
-0.00093210 0.00052205 -0.00074300
-14.64471793 18.30764869 11.32750749
0.00150449 -0.00026000 0.00050219
-5.29840747 11.16649900 -3.05534714
0.00028319 0.00073537 -0.00034051
-2.33803985 12.09234815 -3.45637843
-0.00021837 0.00046499 -0.00130548
30.25869603 8.87936762 23.02184390
0.00058618 0.00001529 -0.00019065
31.25576983 7.42297534 25.23051410
0.00013771 0.00137034 -0.00075166
21.08516339 13.28382479 -10.84829536
-0.00063827 -0.00067205 0.00054334
20.99242153 16.05071215 -10.47068233
-0.00058854 -0.00048218 0.00100823
-18.16097956 -18.87199575 0.30433795
0.00079683 -0.00110830 0.00015127
-19.45015234 -20.71733752 -1.38901105
-0.00042289 -0.00059932 -0.00063993
0.28483322 -8.12099828 -19.24161357
-0.00037069 -0.00018205 -0.00048544
-2.48610165 -9.21551696 -19.26298525
-0.00024310 0.00012664 -0.00049926
-8.24746635 -6.97562424 -6.80518499
0.00023613 -0.00014606 0.00027056
-7.14604067 -5.52618149 -4.06924425
0.00046953 0.00014562 -0.00032998
10.40222442 -19.80442581 5.53914518
-0.00046311 -0.00145883 0.00028536
8.75499165 -20.76466210 7.89051844
0.00030539 0.00031287 -0.00041409
28.66916158 31.75914421 34.58881447
-0.00012304 0.00025679 -0.00021807
28.58520565 29.80884135 32.45775122
-0.00002340 0.00056319 -0.00024206
-10.20619825 17.06981190 -13.87288528
0.00051805 -0.00016270 0.00026774
-9.37351017 16.28368971 -11.11183220
-0.00055629 0.00050561 0.00005308
8.53588735 -1.54054014 13.15871982
-0.00010894 0.00009921 0.00035372
7.09991912 -1.39943359 10.51230374
-0.00105887 0.00021485 -0.00028268
-1.27984487 12.30153002 -15.49998905
-0.00005241 -0.00056324 -0.00016088
-1.58432816 10.42547191 -12.87915094
-0.00023058 0.00014729 0.00006961
-12.90076138 3.73064975 -4.44512817
0.00090022 0.00028355 0.00009597
-15.73269512 3.60095989 -5.20803754
-0.00061719 -0.00006982 -0.00060359
-1.95571446 -6.84967785 -3.48178833
0.00042633 0.00128958 0.00003437
-1.59505788 -7.97503605 -6.29702855
-0.00007693 0.00001616 0.00027266
-15.47796109 -9.11676249 -7.74071150
0.00141760 0.00066022 -0.00102276
-14.21510900 -11.81515479 -8.35371758
0.00071061 -0.00077322 -0.00094816
0.28649653 -15.40554963 -7.44831544
0.00012776 0.00005659 0.00062210
-1.98551094 -14.76299533 -5.90308457
-0.00060007 0.00020432 -0.00070638
-28.98741301 -6.78252391 5.15333728
0.00087853 -0.00026377 0.00056835
-30.49890662 -8.90517247 3.90945848
0.00039014 0.00003077 0.00066765
11.59399664 -8.60580255 -27.99851357
0.00069420 0.00118072 0.00022382
11.45025917 -8.85264508 -24.90206961
0.00081016 0.00028569 -0.00006187
27.98479479 -6.82878739 4.94832044
-0.00027419 -0.00018483 0.00065947
27.44218911 -6.75338149 2.12477870
-0.00008758 -0.00000506 -0.00016796
-10.27422997 25.31468092 9.86046478
-0.00051530 -0.00030568 -0.00070057
-8.72066881 26.80131622 11.68843084
-0.00025730 0.00136005 -0.00030238
11.60397532 5.01719794 1.96750971
0.00081878 -0.00095897 -0.00043626
9.78861084 3.42989837 0.26795545
-0.00077939 -0.00016978 -0.00037310
27.01004778 15.62075246 17.64510811
-0.00078714 0.00021732 0.00028448
27.28337328 17.50482619 15.47100980
-0.00032480 -0.00065566 0.00098949
-14.65279812 -15.83009970 -3.79370915
-0.00033890 -0.00014069 0.00097787
-14.62196936 -13.05260063 -3.43896264
-0.00051044 0.00052144 -0.00079119
4.57642934 -26.35034123 13.22587327
-0.00011247 -0.00064293 -0.00009925
3.17754021 -24.25459874 14.64947164
0.00023764 -0.00048402 0.00023427
-16.67811288 3.82719412 -10.38305405
-0.00004116 -0.00113113 0.00027176
-18.92799098 3.33174755 -8.40381637
0.00042890 0.00015297 0.00023277
-0.40142341 5.19214699 7.01088828
0.00133498 -0.00013439 0.00072874
-2.83267462 6.36759908 6.27206706
-0.00059540 0.00077512 -0.00049935
8.44735482 -3.58269985 -20.47027557
-0.00058980 -0.00088226 0.00028295
10.76429506 -3.04958091 -18.50936216
0.00037794 -0.00112535 0.00029418
-10.85610446 -0.16759875 -1.87264635
-0.00049664 0.00060185 0.00005185
-9.46546954 2.04859858 -2.56818288
-0.00036941 -0.00020985 0.00128966
18.15818064 9.58468726 3.42457857
0.00028118 -0.00056088 -0.00000846
20.63853219 8.27084731 2.24671350
-0.00084090 0.00070729 -0.00076423
-2.75357308 -3.47905868 12.50521801
0.00072931 0.00027067 0.00086449
0.48309428 -3.52587345 12.21142634
-0.00077055 -0.00062119 -0.00002592
0.50255117 -0.46040719 4.62014752
0.00118738 0.00000508 -0.00079840
2.38437170 -3.06783658 4.34837439
0.00069397 0.00030223 -0.00035973
-9.90639071 -11.94349640 6.63886664
-0.00003891 -0.00030601 0.00072002
-11.10071564 -10.67620728 4.25566921
-0.00133347 0.00044671 0.00012870
4.85196985 0.22473752 -17.09305401
-0.00044747 -0.00130292 -0.00013638
7.62860980 -1.12053198 -17.23058176
-0.00014684 0.00021358 0.00040023
-19.96361114 5.05681967 4.90109918
-0.00028294 -0.00006236 -0.00044021
-20.60316500 7.75348436 5.90227883
0.00003810 0.00062691 0.00007683
15.30011965 20.40669182 5.40396475
0.00003021 -0.00051495 -0.00107919
14.60868192 23.32488128 4.90491703
0.00046124 0.00019479 0.00066931
-27.61718192 25.49140260 -6.03582674
0.00010770 0.00118916 -0.00025185
-27.44485633 23.70558386 -8.32029193
-0.00017849 0.00055268 -0.00024780
-7.49252952 -3.50520986 23.48907545
0.00048162 0.00003968 -0.00004285
-6.09487872 -5.96454392 24.42817450
0.00008055 0.00090703 -0.00009702
1.13932868 -16.75203623 -0.41701644
-0.00051040 -0.00143691 0.00050333
-1.12282729 -15.00813426 -1.62688888
0.00016092 0.00038092 0.00006625
-8.29837396 3.93109897 -22.87670601
0.00120605 0.00079731 0.00034198
-7.65921726 7.08486484 -22.35113874
0.00096956 -0.00020228 -0.00004233
5.94359178 -10.27960270 7.27713704
-0.00122363 0.00012765 0.00046237
7.45997988 -7.88342309 8.03976348
0.00055939 0.00011332 0.00003382
19.51529029 -4.21285681 -14.88490094
0.00046367 -0.00018020 0.00124438
16.83172174 -5.46482678 -14.31970801
0.00001602 0.00056465 -0.00017760
4.86987373 -1.69502311 -1.42200952
-0.00080844 0.00085901 -0.00019150
2.89459515 -0.22469418 0.32198379
0.00075243 -0.00171574 0.00121347
-6.20361255 -9.59135671 14.25044295
0.00083678 0.00019555 -0.00053463
-8.08878027 -10.95858367 16.25062541
0.00045542 -0.00029437 0.00055193
-4.16889782 -21.11082673 -0.43090769
0.00074504 0.00065970 -0.00030216
-2.59622135 -19.03636661 -1.79250840
0.00012414 0.00084956 -0.00056457
-6.56471540 -19.12042868 -4.58913935
-0.00036939 0.00037568 0.00031195
-7.94903880 -19.27375913 -7.12696601
0.00043753 0.00119961 -0.00052424
4.67229550 -13.12387091 26.79719913
-0.00058914 0.00038340 -0.00070412
2.04743084 -12.09116181 27.78473523
-0.00018616 -0.00020407 0.00079850