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1.0 Version
**************************************************
The number of configurations
--------------------------------------------------
3
**************************************************
The maximum number of atom type
--------------------------------------------------
1
**************************************************
The atom types in the data file
--------------------------------------------------
Au
**************************************************
The maximum number of atoms per system
--------------------------------------------------
286
**************************************************
The maximum number of atoms per atom type
--------------------------------------------------
286
**************************************************
Reference atomic energy (eV)
--------------------------------------------------
0.0
**************************************************
Atomic mass
--------------------------------------------------
196.966569
**************************************************
The numbers of basis sets per atom type
--------------------------------------------------
1
**************************************************
Basis set for Au
--------------------------------------------------
1 1
**************************************************
Configuration num. 1
==================================================
System name
--------------------------------------------------
System 1159
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
108
**************************************************
Atom types and atom numbers
--------------------------------------------------
Au 108
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.3731126176496 -9.03844407563e-05 -3.0327904235e-06
2.30892e-11 12.3785623746576 6.33185786655e-05
6.38212e-11 -1.656e-13 12.4181001791606
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.125416247409735 0.732562475412111 1.4580297181479
0.0035504916693191 2.75222814648465 3.65273413547423
2.29702054628627 0.674229443574658 3.33887923106036
2.37894172521961 2.73097148799147 1.51952412780763
0.0655158747740504 0.518683672764114 5.48535640108411
0.0614752171030898 2.60681617218185 7.6859668603681
2.21508807711177 0.471440873399277 7.64984628562175
2.15000586477979 2.63788999505456 5.4972930390315
0.410161339871357 0.543481033707173 9.72395503249573
0.0212713151771932 2.65584309595097 11.7731183177076
2.09351063278527 0.431659272832558 11.9250534510268
2.30417095490688 2.75628942985998 9.59437042383634
0.0348732479396437 4.82693559435752 1.63002440663409
0.112927069593717 6.82135715783857 3.59131278840662
2.29761690920642 4.86747175663451 3.61896367537298
2.10715394401966 6.68288591238379 1.56784668090247
0.320290608359748 4.83362699229802 5.69188948952724
0.101239026262792 6.97453303124619 7.66515254070648
2.27811819459251 4.72839150479857 7.60506333364208
2.249528781975 6.78732335584719 5.54388077836004
0.224825754354662 4.60425228537247 9.59388981900156
0.211699169099771 6.80509029841715 11.7763333459369
1.95164182863379 4.49591508503661 11.9173588960622
2.20842581686985 6.6260838524078 9.58213901447148
0.230487224372358 8.94298007218584 1.44335917082669
0.219949535227287 11.180899881933 3.45706929439603
2.22258482247101 8.84368389407264 3.47243600925803
2.34505749134517 10.9281208420038 1.52713935966201
12.2166262563496 8.82596146052611 5.63956239233161
0.0849151395620282 10.8938758477687 7.70630730851419
2.07485006428879 8.96364926548331 7.39634182581414
2.11673276868036 11.0201363774474 5.63265314070146
0.236233779102733 8.69198999089726 9.61779763476863
0.106310527646668 10.9601740615167 11.7859568801138
2.11911843759888 8.95636665448252 11.7670853869513
2.24546704405302 10.8823551411743 9.7099345309513
4.24350988664593 0.692297646922813 1.33945065348004
4.34786927498776 2.66576839686306 3.62426282496204
6.43498190196799 0.505597301612646 3.77333268632052
6.37320095652958 2.50262834075587 1.49409884550068
4.28901820587744 0.541971198175407 5.47568482828452
4.23037988677924 2.68656282672695 7.52929419239754
6.26573995793507 0.528265603039854 7.9409598240505
6.49364011645859 2.51953483377419 5.68844812576512
4.15741835557425 0.588506760623905 9.78494420839981
4.17814700008851 2.66534996119384 11.7699060112866
6.19826168865636 0.413809309869615 11.8572436559357
6.25971621654217 2.52027228936018 9.93312672256413
4.36145053007118 4.66475678604019 1.565164844207
4.34343312364558 6.75394545670047 3.55944358620276
6.65080496611297 4.81391824138378 3.43399186844243
6.36465522717261 6.63820237203324 1.39503483661659
4.35349984565262 4.52415243743395 5.58909975113398
4.24292332655544 6.7612682502962 7.71422811243658
6.13139803103195 4.76793322137049 7.67525618794665
6.41130590269889 6.56931075942971 5.58057619892831
4.19365021294124 4.69816622569303 9.83427443493087
3.95017381771336 6.6622169197257 11.8010234043582
6.29376780860351 4.44498914570342 11.8011599852684
6.10858704179515 6.74630470697825 9.8801518915831
4.15231872996591 8.80119455805105 1.51773332969881
4.48974918458048 10.8085492583066 3.46991928240488
6.35183303659917 8.65360528073647 3.35587283547481
6.28002232130249 10.7184178325738 1.17459356212136
4.28932754850015 8.81937935864569 5.69851229385757
4.25198756953883 10.7865151722339 7.50351547538354
6.26876880329257 8.82523542296467 7.66317503693742
6.52748171565518 10.7526502036573 5.836675467673
4.03429640814356 8.59770289281366 9.72901947240389
4.21953594447738 10.7598610119793 11.9994144531798
6.24944781240384 8.77967782437798 11.7752072122958
6.05319463440002 10.7203370996301 9.78333223626656
8.39020822713711 0.458863481463395 1.51738994230749
8.44116666077805 2.66671905600678 3.38998819402465
10.349694125107 0.526068570403136 3.46472728934516
10.5252410302041 2.52706827289086 1.56148363739679
8.46727933224578 0.56921433639251 5.72234076688981
8.34370062334401 2.53453607791832 7.68599047057502
10.6807602547446 0.541831440167271 7.75768115392502
10.3075789358883 2.54683260624713 5.65635515292063
8.29434257117648 0.372061437815307 9.77120320729596
8.65708741443666 2.42565937888555 11.8420663863413
10.5005841627978 0.484304957886717 11.7403515007713
10.4882721652437 2.66023788082069 9.72824567022696
8.48327572416108 4.65402130167377 1.26882698736081
8.4378542182473 6.88100360629312 3.44345202496302
10.3097047690499 4.87359737046754 3.69802030198129
10.4802698671364 6.82554816521474 1.59927136713047
8.43458172276323 4.68520533812227 5.7551891914725
8.18268898084817 6.64270771485641 7.7685227678668
10.4167752626018 4.59567140526783 7.5101304802993
10.1565183054286 6.66343062754038 5.72943374211997
8.61755899157123 4.75289217657477 9.54279811633732
8.31132945153033 6.82088553627929 11.6508988911692
10.4213127772998 4.71666145612174 11.8254932378397
10.5415429539497 6.83561811233157 9.77629399569258
8.5892152964756 8.7334398904021 1.28026514071156
8.23663376375485 10.7648958990745 3.42835822478221
10.4362963610335 8.84524392631999 3.46224700997854
10.5527835908565 10.8367749438594 1.64330453364714
8.28503052298371 8.61740432756399 5.47097376745454
8.43505952091393 10.6382810111866 7.72743493333666
10.3155726436338 8.68311655417343 7.7227350241283
10.2337491206629 10.7940023799787 5.66214087304831
8.26175344873754 8.93430044849715 9.80146779512852
8.51672098851104 10.8363675871478 11.7419007371616
10.5801337853465 8.82553883197591 11.9275753984974
10.7075042844717 10.9191169036691 9.70376829281385
==================================================
Total energy (eV)
--------------------------------------------------
-409.09685346
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.485144 -0.227133 -0.151264
0.265682 0.193593 -0.03159
-0.058249 -0.06982 0.915588
-1.052264 0.169284 0.239355
-0.091776 0.774841 0.611454
0.846098 0.059505 -0.693568
0.411662 0.909911 -0.310239
-0.202551 -0.39409 0.282018
-0.602468 0.886471 0.305067
0.070115 -0.475714 0.134331
0.589346 0.916676 -0.402431
-0.439643 -0.975517 0.28492
-0.045817 -0.83974 -0.305333
-0.076365 0.351505 0.504118
-0.230462 -1.119774 -0.341815
0.406862 0.413522 -0.727221
-1.09764 -0.312599 -0.124205
0.130463 -1.909585 -0.868148
-0.177432 -0.114115 -0.352769
0.219202 0.755374 0.44406
-0.638804 0.746091 0.342875
-0.024398 -0.417724 0.176395
0.484726 1.010185 -0.175896
-1.004941 0.096976 0.591635
0.207731 -0.261369 0.327404
0.220146 -1.428426 0.220845
-0.347039 0.293052 0.958733
-0.841241 -0.02499 0.444565
0.451619 0.264113 -0.833959
0.49086 -0.497106 -0.870617
0.290548 -0.585155 0.734976
0.169654 -0.259766 -1.332286
0.118258 1.265199 1.113061
0.133162 -0.615717 0.439722
-0.075262 -0.562653 0.149947
0.464871 -0.595007 -0.041552
0.4761 -0.395334 0.692413
0.491516 -0.203474 -0.493968
-0.051317 -0.111022 -0.857859
0.038152 0.123366 -0.003377
-0.208578 -0.197197 0.57558
0.243669 -1.126294 0.599294
-0.163669 -0.115425 -0.86361
-0.554695 0.526163 -0.256846
-0.189413 -0.241286 0.017356
-0.262556 -0.293351 0.227209
0.747915 0.555308 -0.514784
0.684633 0.123644 -0.838697
0.05135 0.249095 -0.243647
0.122544 0.023626 0.156315
-0.739587 -0.955568 0.32488
-0.229837 0.36019 -0.873652
0.035461 1.074068 -0.586539
0.027767 0.145959 -0.953365
0.696771 -0.918264 0.777163
-0.90055 0.655126 -0.173809
0.535457 -0.197504 -0.203694
0.302763 0.037923 0.961918
0.653623 0.972462 0.264915
0.704122 -0.364897 -0.195643
0.426721 -1.167578 -0.338297
-0.05532 0.291708 0.542515
-0.252831 0.664922 0.181639
1.38692 0.38013 2.053185
0.070369 -0.594057 -1.413414
-0.101708 0.993429 0.956085
0.114818 -1.138436 0.726672
-0.561776 1.061692 -1.419068
0.281244 1.389829 0.039776
-0.721972 0.398584 -1.864471
-0.139874 -0.893275 0.065283
-0.061158 0.408603 -0.118526
-0.454517 -0.233096 -0.52773
-0.152533 -0.000858 0.629914
0.015881 -0.024553 0.991008
-0.287687 1.069839 -0.441167
-0.172264 -0.916405 0.041513
-0.060832 -0.004888 1.221302
-1.338641 0.093043 -0.207349
0.830293 0.080019 -0.65359
0.437011 0.325325 -0.083542
-1.146642 0.462991 -0.182952
0.154988 -0.061553 0.164471
-0.273773 -0.349488 -0.147318
-0.271925 0.056795 0.251282
-0.192328 -0.582046 -0.375351
0.690449 -0.989606 -0.564752
0.468739 -0.757344 -1.065406
-1.578601 -1.260699 -0.832525
0.025492 1.328058 0.235842
1.408617 0.2351 0.950713
1.72391 1.143413 -0.039515
-0.898216 -0.69452 1.294148
0.257761 -0.684934 0.094826
0.566761 0.42139 -0.319832
-0.395612 -0.493186 0.253995
-1.489336 0.600348 0.347791
0.05379 -0.036686 0.159471
0.384081 0.27573 0.986968
-0.399576 0.541236 -1.085264
0.03116 1.025542 0.671463
0.150408 1.203212 0.455398
-0.233392 0.269262 0.116604
0.440932 0.240101 -0.530083
0.433463 -0.833684 -0.129034
0.00452 0.206491 0.47965
0.289551 0.026323 -1.091327
-1.368799 -0.623838 0.323268
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
3.69116 8.01007 5.08649
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.78454 0.77608 -0.2543
**************************************************
Configuration num. 2
==================================================
System name
--------------------------------------------------
System 1209
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
108
**************************************************
Atom types and atom numbers
--------------------------------------------------
Au 108
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
12.5892539403856 -0.0001179531970297 -6.29382131642e-05
4.10697e-11 12.4060270077502 -7.0974396721e-06
7.33593e-11 4.532e-13 12.2390603398277
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.0693981466859815 0.579039196660371 1.84144169409148
0.372423729843616 2.73231658765679 3.93786517886483
2.47980756944494 0.925612174194812 3.9582366727287
2.16860034530293 3.10371077573368 1.77648475075209
0.381832436572778 1.08225947851177 6.16955395209066
0.150462513575212 3.19129235053314 8.02504197563637
2.37246167361703 1.14152185781268 8.10503723903016
2.50619596538026 3.1369371968446 5.80229759894995
0.371826656254067 0.994336627262803 10.0085547249865
0.0860551739135603 2.66051868442891 12.0770846824881
2.29561077525458 0.959194030282397 12.1938915845272
2.31691975027056 3.13525022883461 10.0855372084907
0.0635634753519419 4.88591520105762 1.77746927990074
0.108132154474553 7.12088201312138 3.80271938011048
2.10891854050175 5.05667737676047 3.84528375832373
2.34340040900687 7.00346513430421 2.07979724844068
0.282331891750408 4.89764585948499 5.89433156696432
0.0800519182664084 7.00412302821612 8.00445806699304
2.32251227620457 5.1666243223249 8.1071389054469
2.31615646513923 7.13883101747215 5.94885279095338
0.0695000818591732 4.77619400978863 10.1603936686996
0.214706997897693 6.96362780278504 0.0490807102513691
2.27708336962987 5.0635514646563 12.1204155191191
2.12415858236885 7.07989390929654 10.0292064908845
0.164891656442486 9.57647192767138 2.05909499208206
0.284193531927645 11.5500005617428 4.11572484691601
2.24708881574974 9.19907648522439 4.00503575943836
2.4073641840734 11.282024758805 1.94909612184236
0.208157660888901 9.10024864964969 6.02148838529509
0.240536391191102 11.2954441092782 8.20129511935759
2.17533151707939 9.18691318037294 8.12541813786348
2.16687217854455 11.4936069726814 6.15498946153043
0.132844453179504 9.23066906686318 10.0384436048768
0.0868353551914435 11.0699810587245 11.9514254006839
2.10354364438167 9.09060688451367 12.1899214816959
2.3675721367031 10.9855543314111 10.1882067467859
4.43232263170006 0.856257243821904 1.74187886657593
4.42337707692589 2.82821460487208 3.88875345923125
6.52710208146643 0.825626180674503 3.98801436324291
6.5385729871791 3.02470285210093 2.02049127606622
4.40847243148967 0.878876025063069 5.99803395244095
4.31784521016104 3.04499262756472 7.97985045840889
6.53901796443901 0.92869845004502 8.21022798578696
6.57761046650382 2.91500746848776 5.98756919131943
4.43116650029433 0.659228517566007 10.2036097647087
4.4371281227737 2.96952669536684 11.8618278933589
6.57534760125191 0.962721426552739 12.0628251229653
6.63588767348467 3.10863761160821 10.115307759632
4.36037754559034 4.66453017989695 1.82966469503723
4.3901425642839 7.07826221817695 3.95912426235602
6.36142458032238 4.95403784145956 3.98334259223758
6.37045106527049 7.09986508681238 2.1064744449116
4.28200013468717 5.09358952974081 5.92207309671265
4.57300978775087 7.15380233963721 7.96221663895609
6.63866542051906 4.93134980244925 8.05020046726883
6.59749802088932 6.9365430427275 5.92517012857291
4.47377387464426 5.28685045800363 9.89188869680534
4.28141738990183 6.89514992288701 12.19182386063
6.60535633870033 5.1167922242805 0.0257049357992082
6.62850155124292 7.03414464213417 10.0451859835582
4.31559523598694 8.92603549491522 1.79714582660598
4.46963202224955 11.1177584645737 3.77440667610759
6.44443610648236 9.00619589558431 4.11954658473546
6.51884322697383 11.2224517262504 1.80011197610573
4.23417578047527 9.25774932380337 5.9846751545872
4.25469879057637 11.1631414496987 8.04044948767927
6.69367157241931 8.97021904702294 7.85428190108696
6.40678144009625 11.2849646658423 6.11114183175978
4.45251723412457 8.95242700752269 9.97849052231521
4.42720234409539 11.0772713804471 12.0771742326226
6.44661570404385 8.99017344042057 12.127673484672
6.38114281305583 11.1187852515892 10.0322844562483
8.55962329879405 0.571808768793946 1.93521438547672
8.54836769148827 2.7542122526082 3.95839212054146
10.5818381697925 0.642276520608326 4.05576434509273
10.8586179927052 2.73218685192872 2.21435224567322
8.52822504363128 0.800136997442787 6.01411733116805
8.68146031727562 2.79266678080068 8.09949784508388
10.6684854807733 0.84434794985046 7.95125224769522
10.9617773256221 2.80915237675333 6.06274870598096
8.59081692650075 0.61748791506894 10.1956490389112
8.59578505181045 2.9068950916498 0.0623006148277982
10.5693802454523 0.827336504416303 12.1474031002869
10.6129803609289 2.67859306295399 10.0567215370141
8.76398887676887 4.8725642579685 1.92693457516331
8.73290144932153 6.68792306174157 3.88730665007
10.7012623623637 4.74801512937337 3.89637366570434
10.548827665669 7.0491714100078 2.02809512153566
8.7079892216675 4.83386720706733 6.02392355703648
8.80551255848411 6.86680093398036 7.9637902241369
10.7753851309672 4.75379190392516 8.26388593408884
10.745963614195 6.72880154343584 5.93244292287129
8.8662373501775 5.00935390947603 10.1322572281199
8.5860509162213 7.09483789314934 0.205813139590601
10.9121477372621 5.00966555652797 12.1217346757416
10.6999095113616 7.2086744479528 10.2079007324426
8.4628857382713 9.15330221086567 2.006267425976
8.61617672331266 11.0976583832709 4.1189808529506
10.8927234780616 9.15263080501293 3.91927094265377
10.424119402854 11.1616116394167 1.94212126455313
8.80080911091769 8.90813281508711 5.88805654727682
8.56162631099468 11.2451428004578 7.96483617231082
10.8195840469632 8.99428119300118 7.9566728449043
10.8561724155155 11.1565525611606 6.14778148676397
8.51867654730922 8.92076308446834 9.96152261742107
8.41972279534834 11.0124075419616 11.9930468365622
10.8041395986328 9.06850133847565 12.2352295977075
10.5955268217133 11.2215836693768 10.0019525998124
==================================================
Total energy (eV)
--------------------------------------------------
-409.26120187
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.348772 0.360762 -0.301566
-0.13588 0.126283 -0.134053
-0.185063 -0.406415 -0.534518
0.029971 -1.237254 0.352707
-0.097006 -0.366259 0.000658
2.385889 -1.998507 0.16747
0.211937 -0.374499 0.191241
-0.863356 -0.792644 0.775638
-0.199085 -0.745737 -0.12635
-0.020324 0.700055 0.625345
0.037274 -0.474328 -0.415465
0.273529 -0.333258 -0.008115
0.749539 -0.003499 1.469149
0.397306 -0.341134 0.298387
0.420913 -0.1983 0.147791
-0.506724 0.491815 -0.898271
-0.022329 0.775692 0.018881
0.531312 -0.526364 0.103298
-0.270612 -0.148595 -0.727855
-0.375374 -0.104573 0.304972
1.157794 1.17405 0.463148
0.249775 1.134174 -0.355376
-0.164076 -0.04532 -0.539257
0.051656 0.279166 0.58776
0.602559 -0.593056 -0.291489
0.179142 -0.929291 0.205736
-0.109157 0.31435 -0.186189
-0.247153 -0.191962 -0.326533
0.408188 0.086711 -0.264211
-0.090457 0.293425 -0.31198
0.356634 -0.566342 -0.827818
0.760772 -1.132064 -0.155622
-0.215215 -1.156009 -0.071484
0.154755 1.521545 0.425075
0.388888 -0.480548 0.303182
0.032188 1.023593 0.042461
0.320561 0.3192 0.236933
0.453499 0.144161 -0.104063
-0.452667 -0.367449 -0.351583
0.182689 -0.877499 -0.537043
0.335758 0.016524 0.361782
0.941562 0.086689 0.265892
-0.564614 0.14156 -0.207831
-0.456603 0.088856 0.41369
-0.460821 0.907423 -0.639831
0.166343 -0.030922 0.121901
-0.378281 0.087335 0.290269
-0.113283 -0.214678 0.113727
0.188987 1.254059 0.131772
-0.373796 -0.097737 0.446856
0.289521 0.006164 0.062179
0.685132 -0.536425 -0.512183
0.85127 0.340387 0.325037
-0.427619 0.042122 -0.910325
-0.112837 0.070719 -0.349258
0.088126 -0.250956 0.236677
-0.016087 -0.995515 0.841208
0.480518 0.363036 -0.493405
-0.194819 -0.174803 -0.476995
-0.107435 -0.539227 0.322125
-0.064692 1.190808 0.261895
0.25933 0.040993 0.479072
0.362626 0.919003 -0.003386
-0.723451 -0.498216 0.408342
0.298213 0.056341 0.154627
0.396327 0.256004 0.100286
-0.185204 0.641456 -0.100443
-0.139578 -0.578852 -0.227395
-0.093391 0.276784 0.539311
-0.162723 -0.403183 0.529143
-0.175625 -0.0563 -0.200324
0.385038 -0.594226 -0.418824
-0.518412 1.711907 -0.037367
0.503414 0.277566 0.068336
0.189327 0.723184 0.250259
-0.71233 -0.70106 -1.358682
0.254533 0.24503 0.103869
-0.560852 0.254596 -0.308201
0.29123 -0.448607 0.41825
-1.710468 0.486759 -1.134241
-0.359224 1.066852 -0.576027
0.412116 -0.057917 -0.45566
0.118017 -0.362644 0.18349
-0.037739 -0.074774 0.867194
-0.420219 -0.602287 -0.409326
-1.324136 1.193737 1.112488
0.647287 0.272423 0.991733
1.402178 0.384473 -0.517528
-0.163925 -0.608662 0.022086
-0.230937 0.236287 0.190515
-1.54131 1.924622 -1.286641
0.345498 0.563925 -0.05045
-0.948349 0.083728 0.868743
-0.200655 -0.121427 -1.327321
-2.264652 -0.406317 -0.293433
0.159367 -0.495849 -0.096988
0.047157 -0.023211 0.487364
-0.630315 -0.626535 0.256223
-1.067151 0.258113 0.757558
1.030702 -0.70453 -0.455428
-0.041994 0.126222 -0.006326
0.035768 -0.879399 0.175019
-0.91658 0.483851 0.239017
-0.337761 -0.220189 -0.355811
0.63783 1.000517 0.265273
0.599043 -0.523669 0.165582
-0.635311 0.020361 0.093894
0.239899 -0.626373 0.035953
==================================================
Stress (kbar)
--------------------------------------------------
XX YY ZZ
--------------------------------------------------
-3.56934 -4.58485 -0.82597
--------------------------------------------------
XY YZ ZX
--------------------------------------------------
-1.48526 0.19947 0.23499
**************************************************
Configuration num. 3
==================================================
System name
--------------------------------------------------
System 3
==================================================
The number of atom types
--------------------------------------------------
1
==================================================
The number of atoms
--------------------------------------------------
286
**************************************************
Atom types and atom numbers
--------------------------------------------------
Au 286
==================================================
Primitive lattice vectors (ang.)
--------------------------------------------------
17.66496086 0.0 0.0
8.83191522 15.28584949 0.0
0.0 0.0 70.0
==================================================
Atomic positions (ang.)
--------------------------------------------------
0.0 0.0 0.0
2.94416000000005 0.0 0.0
5.88831999999997 0.0 0.0
8.83249000000004 0.0 0.0
11.77665 0.0 0.0
14.72081 0.0 0.0
1.47199000000007 2.54764000000002 0.0
4.41614999999999 2.54764000000002 0.0
7.36031000000004 2.54764000000002 0.0
10.30447 2.54764000000002 0.0
13.24863 2.54764000000002 0.0
16.1927900000001 2.54764000000002 0.0
2.94396999999999 5.09528000000005 0.0
5.88813000000004 5.09528000000005 0.0
8.83229999999998 5.09528000000005 0.0
11.77646 5.09528000000005 0.0
14.7206200000001 5.09528000000005 0.0
17.66478 5.09528000000005 0.0
4.41596 7.642919999999961 0.0
7.36011999999992 7.642919999999961 0.0
10.30428 7.642919999999961 0.0
13.24844 7.642919999999961 0.0
16.19261 7.642919999999961 0.0
19.13677 7.642919999999961 0.0
8.83211000000001 10.19057 0.0
11.7762700000001 10.19057 0.0
14.72043 10.19057 0.0
17.66459 10.19057 0.0
20.6087500000001 10.19057 0.0
23.5529 10.19057 0.0
25.02489086 12.73821 0.0
10.3040900000001 12.73821 0.0
13.24825 12.73821 0.0
16.19241 12.73821 0.0
19.13658 12.73821 0.0
22.08074 12.73821 0.0
1.47204999999997 0.849160000000044 2.39132999999988
4.41621000000002 0.849160000000044 2.39132999999988
7.36038000000008 0.849160000000044 2.39132999999988
10.30454 0.849160000000044 2.39132999999988
13.2487000000001 0.849160000000044 2.39132999999988
16.19286 0.849160000000044 2.39132999999988
2.94403999999998 3.39679999999996 2.39132999999988
5.88820000000002 3.39679999999996 2.39132999999988
8.83235999999995 3.39679999999996 2.39132999999988
11.77652 3.39679999999996 2.39132999999988
14.7206899999999 3.39679999999996 2.39132999999988
17.66485 3.39679999999996 2.39132999999988
4.41602000000004 5.94445000000002 2.39132999999988
7.36018999999998 5.94445000000002 2.39132999999988
10.30435 5.94445000000002 2.39132999999988
13.2485099999999 5.94445000000002 2.39132999999988
16.19267 5.94445000000002 2.39132999999988
19.13683 5.94445000000002 2.39132999999988
5.88800999999998 8.49209000000004 2.39132999999988
8.83217000000003 8.49209000000004 2.39132999999988
11.7763300000001 8.49209000000004 2.39132999999988
14.7205 8.49209000000004 2.39132999999988
17.6646600000001 8.49209000000004 2.39132999999988
20.60882 8.49209000000004 2.39132999999988
7.35999999999999 11.03973 2.39132999999988
10.3041599999999 11.03973 2.39132999999988
13.24832 11.03973 2.39132999999988
16.19248 11.03973 2.39132999999988
19.1366399999999 11.03973 2.39132999999988
22.08081 11.03973 2.39132999999988
8.83198000000004 13.58737 2.39132999999988
11.77614 13.58737 2.39132999999988
14.72031 13.58737 2.39132999999988
17.6644699999999 13.58737 2.39132999999988
20.60863 13.58737 2.39132999999988
23.55279 13.58737 2.39132999999988
13.259375325896 4.07920242623373 4.70362095138381
10.1673041893423 9.43532422692084 4.69323443329493
16.1859731798103 4.07964136343631 4.70092917015956
11.63339516874 11.9803919750591 4.69459308414791
17.8187322737646 11.9695891917701 4.69211393084445
19.2931685298914 9.42946483389285 4.6989924370996
14.7116801083298 11.9182082761621 4.64175344104418
17.692258115529 6.77373226286958 4.63983963620693
10.3176760173695 4.12456439350031 4.69920015094635
11.750436246823 6.76665201231695 4.65234710092162
8.72723608829855 6.86573205656705 4.70454400703607
13.1427448636263 14.5077175264592 4.69297509305729
19.1297459779848 4.11091560623483 4.69709659144416
16.3089809345392 14.4995385627699 4.70396124880052
16.2239181266311 9.36917205188616 4.64048616305557
20.7240891935322 6.86058522792523 4.69557220765629
13.2079636165155 9.32430003673673 4.67587609238201
14.7206515733833 6.74849781804362 4.64775122430488
22.0967242891539 14.4330788102424 4.75045584342679
23.5570021890055 11.9100075656595 4.75117774529866
25.0132409834991 14.4259773026325 4.75613670973046
2.93687182424683 1.6916137468123 4.73254371554305
8.84507398332375 1.69618603068318 4.73182286167997
5.89723918291591 6.80918621639012 4.73357684826268
14.7270148683887 1.59107984117697 4.76880156274322
8.74779600766496 11.9475546160518 4.76336561754563
20.7066258775284 11.9455061214573 4.75662020855904
7.34971994142635 4.23675982730377 4.82449673307929
5.89598059333063 1.72679881076803 4.818346849989021
11.7923871433647 1.62208832226007 4.76245062890889
7.30190341482034 9.39230454751661 4.76696103942354
22.1462384030537 9.3871385555601 4.76844916949311
17.6511401253342 1.62183331062792 4.76368297058665
19.2084702526845 14.4654275367007 4.76903661933902
10.23652076841 14.4727523202792 4.76473798185356
4.44859056755432 4.23291770413277 4.81555905636009
9.01765340753048 5.19975287610983 6.91279246055256
11.8674726789357 4.93620181013945 6.91723468565109
10.246195769084 7.79214496811772 6.89468131086919
13.0938772627999 12.7424657836632 6.88999493487183
16.3566215113519 12.7241159690118 6.89095818363331
14.7338298206898 15.113071397786 6.90205189212832
17.5847050118902 4.95545341147048 6.89509431865036
19.2233393386354 7.76810815927153 6.88749884678012
20.459781640118 5.17713158817828 6.89637144631805
11.6250905529475 10.3062102286623 6.8968575242152
14.7312101840973 4.925631488386 6.91659851375703
17.8368009691611 10.2821901787887 6.89430183495015
14.7072429520489 10.189436657821 6.88581419898402
13.2449987833298 7.55778643708427 6.95132033056238
16.202048158761 7.65915558146963 6.87866110363269
10.4856160632896 6.0785772517665 9.05119041333427
14.7448794355667 13.4014847822279 9.03631721900064
19.0089673985141 6.02663757921711 9.03647250500556
13.3222963393297 5.6097994953741 9.17927476628418
11.6304644970406 8.68158015958763 9.10666177562425
13.0561950926009 11.115262849617 9.11094298265171
16.1654955828401 5.79218061138562 9.09751148038121
16.408624066539 11.0826952165134 9.09683633851668
17.8382857118085 8.63915738367705 9.10026031082955
14.7143849299859 8.5008694878673 9.1170092352534
11.8768586911538 6.93588940049104 11.2329999582733
17.6196955383083 6.8470024339604 11.2269153523401
14.7628240261251 11.7754815541446 11.2162714420548
13.0349253601834 9.5124184444944 11.3059829981614
14.7665877121257 6.67844410184695 11.2749151391009
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14.72053 8.49134 31.2032899999998
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13.2483600000001 11.03898 31.2032899999998
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17.6645 13.58662 31.2032899999998
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2.94415 1.69757000000005 33.5946200000002
5.88831000000005 1.69757000000005 33.5946200000002
8.83246999999997 1.69757000000005 33.5946200000002
11.77663 1.69757000000005 33.5946200000002
14.7207900000001 1.69757000000005 33.5946200000002
17.66495 1.69757000000005 33.5946200000002
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16.1927699999999 4.245220000000001 33.5946200000002
19.13693 4.245220000000001 33.5946200000002
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22.0809 9.34050000000004 33.5946200000002
8.83209 11.88814 33.5946200000002
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22.08071 14.43578 33.5946200000002
25.0248799999999 14.43578 33.5946200000002
==================================================
Total energy (eV)
--------------------------------------------------
-984.73622257
==================================================
Forces (eV ang.^-1)
--------------------------------------------------
0.023892 0.014886 0.153647
-0.027633 -0.028686 0.095746
0.002596 -0.001025 0.104038
0.024366 -0.023079 0.096094
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0.036735 -0.010198 0.097935
0.006774 0.040765 0.062732
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0.001124 0.001075 0.107903
0.032646 0.009132 0.016151
0.001871 0.015305 0.003061
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0.009709 0.035057 0.097707
0.023319 0.025671 0.014892
0.013005 0.007879 0.016564
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0.0103 -0.035708 0.015256
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0.023298 0.011235 0.08691
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0.020569 0.0121 0.089493
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0.049358 -0.024211 0.118709
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0.014191 0.038879 0.183735
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0.013076 0.001975 0.151091
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-0.001119 0.019252 0.101689
0.03054 0.0272 0.099592
0.002718 -0.016836 0.1179
0.024565 0.022831 0.095481
-0.023631 0.000133 0.113213
0.018634 -0.015755 0.090229
0.003367 -0.003054 -0.065435
-0.005538 -0.026612 -0.003934
-0.027101 0.037089 -0.063884
0.048087 0.098868 -0.018572
-0.001281 0.066341 -0.089119
-0.022766 -0.07718 -0.027059
0.073407 0.001124 -0.038948
0.007783 0.023392 -0.054499
-0.014528 -0.008844 -0.080019
-0.018314 -0.070923 0.010636
-0.024342 -0.05978 -0.02206
0.002456 -0.030077 0.000571
-0.003105 -0.004139 -0.055345
-0.013714 0.121798 -0.231878
0.013238 -0.014062 -0.057853