First atomset in PBE400 file s0012/md034.r
8.97469260 -8.98949636 8.84464124
-0.00023295 -0.00016491 0.00025975
-8.48611267 -16.34208539 -2.82132960
0.00016912 0.00000860 0.00022076
-20.81360091 -1.64820780 13.94890567
-0.00031754 0.00040082 0.00015727
8.88555396 8.91283318 -12.21256413
0.00001577 0.00008739 -0.00001999
-6.21841135 14.02638738 -15.62382792
0.00042597 -0.00034059 -0.00022112
11.74244891 6.47137101 -15.97172690
-0.00011156 0.00004435 0.00007807
-2.40223941 -11.29579458 -8.23764814
0.00032763 0.00001226 0.00015478
10.81758056 -0.76744517 -10.74803892
0.00023473 0.00002210 -0.00002671
4.12665067 -1.72295422 -24.65097963
0.00025872 0.00039997 0.00026614
-6.35589754 4.70738991 2.04242447
-0.00013150 -0.00050414 0.00038124
-0.52124785 -29.75451596 20.17547534
0.00047207 -0.00033012 -0.00011636
-2.60135829 5.60631926 -15.42620828
0.00002405 -0.00028856 -0.00003415
16.21098772 -4.76219207 -5.54861041
-0.00017198 -0.00056741 0.00015907
-10.66704276 2.77019463 -4.83222837
-0.00006869 -0.00019918 0.00018320
0.95092377 13.42294018 5.40785546
-0.00005983 0.00021158 -0.00010559
8.81316649 23.18978102 8.31115382
-0.00008096 0.00037228 -0.00006421
22.54145313 -0.84484641 22.14661275
-0.00007929 -0.00037894 0.00001767
20.39494925 10.59464483 6.36689310
-0.00002979 0.00009142 -0.00000926
5.73658488 14.90637145 -10.86716364
0.00013624 0.00020254 0.00017470
2.26822581 -4.96428492 6.72068963
0.00016726 -0.00021291 -0.00019837
1.10305676 -14.48326497 13.13737178
-0.00019113 -0.00034019 0.00011125
8.35255095 1.14728107 -6.85206171
0.00004232 -0.00027559 0.00010849
-13.59185460 7.56151274 -2.02461756
-0.00012466 0.00012406 -0.00019589
13.14573878 15.76169980 1.05022460
-0.00025902 0.00030336 -0.00016295
-12.77359733 -0.11296358 0.65841125
-0.00016999 -0.00009860 0.00021003
-7.10266447 -8.83738685 -2.93168687
-0.00000713 0.00007169 -0.00025096
3.25560761 10.50311176 -14.13323698
-0.00007783 0.00014000 -0.00001758
4.20308735 5.74519707 -4.11175950
-0.00014634 0.00025563 -0.00005741
-8.06307862 -2.21585796 7.34923742
-0.00026031 0.00040132 -0.00014322
6.13517079 5.01260585 -9.67674523
-0.00003822 0.00005936 0.00011638
8.34240107 -5.18442179 1.07530305
0.00031519 0.00011384 0.00008209
-9.93965000 -6.77028202 9.82423324
0.00004463 0.00006030 0.00042235
7.24867080 18.42845112 6.25845698
-0.00010559 -0.00032507 -0.00007346
-0.90792848 7.27474961 -3.58454050
0.00020037 -0.00030352 -0.00011223
-1.63154624 4.04701368 0.43554650
0.00027891 0.00032119 0.00009486
-10.20289633 1.88254699 4.85278384
0.00016104 -0.00004606 -0.00023329
7.67375628 -12.36902956 3.90103424
0.00035225 0.00009934 -0.00001420
-30.41985219 6.48612090 -12.43397381
0.00007752 -0.00001315 0.00008922
19.90373262 -7.30136385 -11.46398723
-0.00042013 0.00027202 -0.00020292
-4.18470409 -22.65737606 5.54749454
0.00006892 -0.00046859 0.00006648
-4.52960686 5.81018400 16.36012405
0.00006228 -0.00002490 -0.00004632
-20.43148482 3.53895628 3.16192765
0.00041764 0.00018328 -0.00020735
7.90872579 -8.43292574 17.20167273
-0.00018349 0.00012444 -0.00018146
-2.28836996 -10.81711685 -2.65796962
-0.00006789 -0.00053065 0.00017252
-6.72138628 -5.56978764 3.82989061
0.00025768 -0.00030707 -0.00000745
15.31685660 -14.58033963 4.60594984
-0.00025027 0.00039988 -0.00003206
-7.35227675 11.11557407 -6.81305687
-0.00003742 -0.00004928 0.00007179
6.72062455 2.97123050 -0.48987900
-0.00002483 -0.00004380 0.00012111
5.81639334 -3.05392047 -5.53082881
-0.00023620 0.00015826 -0.00053934
-4.95789406 -1.82395577 1.03215037
-0.00015180 -0.00036332 0.00019894
4.62461451 -7.77630034 -1.59621302
-0.00001108 0.00039029 0.00012186
-11.03761773 -5.66965814 -9.04469179
0.00000526 0.00042681 0.00018350
-4.61332328 21.86428914 -9.07121176
-0.00019992 -0.00021231 -0.00038403
-19.93020296 -12.39439608 1.00820902
-0.00023715 0.00024718 -0.00062433
1.90128708 -5.80228197 -11.73022998
-0.00018288 -0.00006692 -0.00036789
-8.59378322 2.07411417 13.81778251
0.00024906 0.00014252 0.00027610
0.52639800 -0.31096411 5.02262507
-0.00012143 -0.00024219 0.00001904
11.20756166 -12.68306947 -8.39300116
0.00015062 -0.00018732 0.00024265
0.14962383 4.32309194 12.28998850
-0.00021895 0.00027301 -0.00005096
-1.02614803 1.55430469 16.86032839
0.00002073 -0.00001929 -0.00008681
-19.84841332 0.77370936 9.53485633
-0.00010416 0.00019391 -0.00008732
-8.76474057 -0.97345696 21.47742915
-0.00004047 -0.00002062 0.00010992
6.00446939 6.55037220 6.65226676
0.00037900 -0.00000417 0.00018567
11.63542537 10.83312322 1.12634891
0.00013256 0.00011307 -0.00024829
8.07485001 -8.89535737 10.52445418
0.00051520 0.00005280 0.00015755
10.83934265 -8.67211115 9.26223313
0.00066094 -0.00041105 0.00003157
-7.30406404 -17.18198068 -1.56951000
0.00051853 0.00032528 0.00136266
-7.40493616 -15.75131741 -4.17582288
-0.00103466 0.00056877 -0.00090946
-19.59808968 -2.26702711 15.17325238
0.00056045 0.00076225 -0.00083207
-20.05987321 -0.74723232 12.34598349
-0.00047613 0.00040933 0.00098118
9.74744922 9.83151335 -10.68537705
-0.00041789 -0.00038546 0.00025076
8.54012219 10.10061801 -13.45050780
-0.00090814 -0.00058218 0.00042651
-6.25921534 15.07696732 -17.18656122
0.00025174 -0.00101835 -0.00020950
-4.70713172 12.96158826 -15.92176528
0.00012241 -0.00013715 -0.00039060
13.08903803 7.43040205 -16.72139215
-0.00044422 0.00036430 0.00031841
11.35956600 7.32741063 -14.32403339
-0.00020658 0.00070268 -0.00021361
-1.96453008 -11.35192727 -6.33848082
-0.00132395 0.00101677 -0.00019062
-2.62316663 -9.49997374 -8.72049574
0.00041315 -0.00047583 -0.00015674
11.18831301 -2.37351163 -9.95956336
0.00031633 0.00060318 -0.00052647
9.75567486 -0.06885783 -9.37730767
-0.00033271 0.00097607 -0.00013354
5.10559595 -0.08431954 -24.63324076
0.00060196 0.00024186 0.00015077
4.87474564 -2.58233418 -26.19294339
-0.00010781 -0.00037299 0.00014952
-7.04248196 3.24919886 2.87414814
-0.00038944 0.00024376 0.00080787
-6.96178138 6.06929631 3.34759050
0.00062279 0.00078630 -0.00004288
1.16151417 -30.12639082 19.41272453
0.00082992 -0.00104809 0.00013196
-0.30145149 -28.08013841 20.91624521
-0.00044211 0.00076544 0.00053099
-3.14327201 4.21379001 -16.48171750
0.00020112 0.00036332 0.00087604
-1.65258396 4.95356379 -13.91087356
0.00008071 0.00046351 0.00039892
17.29549958 -3.57864587 -6.68898690
0.00061717 0.00030300 -0.00054329
15.91742534 -3.67225135 -4.01316139
-0.00075687 0.00020044 -0.00004609
-9.90762724 4.40541231 -4.22771300
0.00113335 0.00002528 -0.00019988
-9.96036446 2.58162908 -6.55760570
0.00005744 -0.00083932 0.00022736
1.73801341 13.10410024 3.74514375
0.00026554 -0.00039519 -0.00046578
1.02683170 15.40204709 5.35406173
0.00047365 0.00007925 -0.00041988
9.92942841 22.91125253 9.84598021
0.00004418 0.00070744 -0.00046478
7.34672592 24.10932949 8.93154244
-0.00061153 0.00099262 0.00124691
21.20653737 -1.21155193 23.36788102
-0.00078132 -0.00105388 -0.00107695
24.15709323 -0.80375159 23.12260831
0.00075277 0.00005424 -0.00010816
21.94168370 11.65263212 6.09540438
0.00006083 -0.00031981 0.00020114
20.93210220 8.95434402 7.02078985
-0.00105374 -0.00020166 -0.00029005
4.89957219 13.20311632 -10.77617171
-0.00084477 -0.00008931 0.00050438
4.13279354 15.98863674 -11.17713592
0.00025349 -0.00055601 0.00038014
4.14655316 -5.16182208 6.49766893
0.00053153 -0.00060344 0.00015734
1.99094407 -5.11157359 8.61057421
-0.00026749 0.00027236 0.00022423
-0.51751027 -13.34191846 13.44908658
0.00006553 -0.00053044 -0.00003444
1.37866803 -14.13108389 11.35971965
-0.00018861 0.00072687 -0.00026635
9.69658616 1.91554939 -5.83894409
-0.00018897 0.00084257 -0.00106409
7.72223739 2.64769674 -7.84014273
-0.00023500 0.00113077 -0.00153913
-14.97236185 6.68395496 -1.35566208
0.00103795 0.00041080 0.00014432
-13.22973979 6.63518368 -3.51997559
0.00047732 0.00050029 -0.00042011
11.58446038 16.79426467 0.87725608
-0.00098907 -0.00032372 -0.00032458
14.20559317 15.80895363 -0.60353537
-0.00023968 0.00045811 0.00008142
-11.98314820 0.45578938 2.30028066
-0.00004296 -0.00002535 0.00038099
-14.17334149 0.92800000 -0.01656014
-0.00068270 0.00030946 -0.00071953
-5.77347878 -9.99073512 -2.59178296
-0.00015055 0.00129891 0.00094386
-6.40417656 -7.32433063 -4.03941521
0.00027784 0.00055677 0.00109740
2.69290016 11.79551909 -15.39774568
-0.00033614 0.00034230 -0.00069261
4.18895607 9.38530464 -15.22700929
-0.00047934 -0.00083679 -0.00028338
4.55350901 5.88256087 -5.85900042
-0.00064501 -0.00040960 -0.00005261
2.41092813 6.31911373 -3.97895716
0.00002015 0.00015045 0.00057401
-7.70407438 -3.47696828 5.81854642
0.00013964 -0.00066608 0.00057084
-8.83520369 -3.47677546 8.46921205
0.00068475 0.00002668 -0.00017203
4.30161728 4.96385574 -9.94232056
-0.00014408 0.00145896 -0.00056522
7.15001177 6.43272740 -10.54710953
0.00054347 -0.00055329 -0.00033425
7.57969983 -5.05650268 2.76337075
0.00039734 0.00124175 -0.00029388
8.71355602 -3.29292903 0.71963521
-0.00034909 -0.00114861 0.00053871
-8.28746583 -7.55461325 9.37131503
-0.00024678 -0.00024179 -0.00011872
-10.10000742 -6.21588384 11.68174392
-0.00066173 -0.00106950 0.00011570
8.00952931 16.96180963 7.15401983
-0.00021460 0.00018405 -0.00060400
7.97500504 19.88370349 7.21307625
-0.00119321 0.00041079 0.00013155
-2.29410156 7.02799348 -4.96211995
-0.00006216 -0.00037342 0.00004200
-1.69953157 6.55396225 -2.11011364
0.00014879 -0.00092207 -0.00118406
-3.19191603 4.22053769 1.66153332
0.00072131 -0.00015705 -0.00019848
-1.62021756 2.30776353 -0.32857792
-0.00068531 -0.00041621 0.00127989
-11.58284344 2.99434912 5.52970788
0.00039841 -0.00044578 0.00062154
-10.30836602 0.36740637 6.06730563
-0.00110987 0.00089518 0.00080869
9.55205133 -12.18677533 3.19342618
0.00009527 -0.00028713 -0.00012017
7.30005670 -10.88734093 5.11612848
0.00052681 -0.00024131 -0.00086193
-29.12665564 6.24595730 -13.74362147
0.00133496 0.00075506 0.00030843
-31.96485590 6.20118900 -13.36296898
0.00041727 -0.00073578 -0.00038886
19.61999509 -5.52520775 -11.23780328
0.00015541 -0.00089329 -0.00013021
18.97274837 -8.09107320 -12.83094119
-0.00024347 -0.00010983 0.00085476
-5.35484971 -23.80946694 6.73360916
0.00045469 -0.00201590 -0.00061017
-2.45656047 -23.34441821 5.61232282
-0.00026289 0.00016550 0.00037529
-3.37633922 4.74155449 15.39063245
-0.00042509 0.00055400 0.00001842
-5.11066277 7.15203992 15.12282610
0.00091497 -0.00047487 -0.00029825
-19.73792204 4.86020146 4.29492706
-0.00019459 -0.00043287 -0.00096176
-21.96785285 4.00961293 2.18192073
0.00055753 -0.00070551 -0.00129784
6.81793412 -8.58651870 18.64502014
-0.00092596 -0.00026387 0.00012642
6.88651411 -8.49596506 15.50727785
-0.00028835 -0.00091715 -0.00021619
-1.19311641 -9.42758996 -2.36644158
0.00017429 0.00009006 0.00027158
-1.40212928 -12.42494505 -2.41502443
0.00037325 0.00019586 0.00081680
-8.20686047 -6.42539844 2.97626304
0.00034893 0.00068995 -0.00012231
-6.01024330 -4.32971391 2.53567047
0.00007049 0.00034148 -0.00012523
16.96773357 -13.82802046 4.56480189
0.00025889 0.00181840 0.00016809
14.05436340 -14.23203598 3.27057431
0.00036774 0.00035812 -0.00049853
-7.82981007 12.40357661 -5.57661024
-0.00040635 -0.00095045 0.00102842
-5.90466237 11.86171876 -7.82002157
0.00010119 0.00058046 0.00002977
5.64959800 3.84800323 -1.90262659
-0.00116117 0.00068341 -0.00089783
5.85721101 3.04617860 1.20950436
0.00023528 -0.00061749 0.00000581
6.58507607 -4.79291298 -5.73071909
-0.00020222 -0.00044812 -0.00021943
6.96918203 -1.61712501 -6.17787135
-0.00070586 0.00037311 0.00011092
-6.17934787 -1.23513352 -0.29765474
-0.00037707 0.00082048 0.00051400
-5.01371538 -0.69056050 2.65343316
-0.00051055 -0.00023056 -0.00038376
4.35572508 -9.27854284 -0.48809677
-0.00031200 0.00023101 0.00017552
6.00231439 -6.73738754 -0.65389353
-0.00020900 0.00044458 0.00055964
-12.29760597 -6.85426938 -8.43321831
0.00043149 -0.00015435 0.00007785
-9.75097462 -5.39903985 -7.69350756
0.00018377 -0.00131071 0.00025699
-6.10377011 22.96535571 -9.21129035
0.00121965 0.00002902 0.00006458
-3.46601161 23.09543179 -8.13977387
-0.00033583 -0.00012357 0.00049513
-19.90174879 -13.80099578 -0.24806652
-0.00051997 -0.00007980 -0.00044176
-18.36160075 -12.87703610 2.00820172
-0.00066418 -0.00082517 -0.00013613
0.09197512 -6.59793644 -11.62201456
0.00027288 -0.00064572 0.00095397
1.85813282 -4.08281425 -10.85723968
-0.00058665 -0.00005873 0.00043273
-10.10155122 1.22715794 13.03011438
0.00151146 -0.00009980 -0.00064782
-8.05672981 3.79001129 12.91730452
-0.00046102 0.00013139 0.00017927
1.26621553 -1.98968361 4.90579591
-0.00134915 -0.00018938 0.00077453
1.85442172 0.93664383 4.47062416
0.00014558 -0.00002412 0.00025485
10.72399322 -11.40764542 -7.33748062
0.00099871 0.00018245 -0.00023188
13.11919131 -12.87110258 -7.98800002
-0.00095089 -0.00076969 -0.00013453
-0.71245080 3.31443012 13.58924359
0.00010730 -0.00037380 -0.00093850
0.48576654 6.12812082 13.02390945
-0.00031272 0.00053984 0.00095931
-0.04836561 0.30512968 15.83519877
-0.00049390 -0.00011684 0.00073039
-0.94888277 1.12738364 18.65151640
0.00037428 0.00023515 -0.00041517
-20.76987076 -0.05168166 8.17921845
-0.00044740 0.00039816 0.00047429
-20.35733226 2.44375999 9.89903177
0.00105082 0.00002937 0.00043515
-9.24989073 0.57025460 20.61409168
0.00082768 0.00008596 -0.00098097
-10.33911080 -1.11913935 22.69149337
-0.00066440 0.00042955 -0.00050533
6.96396410 5.65535686 7.99281703
0.00001889 0.00018828 -0.00042074
7.50304173 7.14988324 5.70227489
0.00080038 -0.00031706 0.00006217
11.47473472 9.63039567 -0.39696251
0.00017776 -0.00080663 0.00001116
12.16536302 12.51828415 0.29825474
0.00060503 0.00085250 0.00022888