[QE-users] regarding a Quantum ESPRESSO input file
Chamil Sameera Wickramarachchi Millawalage
chamil at chalmers.se
Tue Jul 29 19:11:32 CEST 2025
Hi all.
I amm new to Quantum ESPRESSO and would appreciate advice from an expert.
I am planning to perform single-point energy calculations for a material using a periodic slab model. My input file is shown below.
Do you think the methods and parameters I have chosen are appropriate? I would be grateful for any feedback or suggestions for improvement.
Thank you!
Best regards,
Sameera
###
&CONTROL
calculation = 'scf',
prefix = 'FeMgSiO',
outdir = '/aptmp/sameera/sameera/qe/si1',
pseudo_dir = '/usr/appli/qe/pseudo/pslibrary',
verbosity = 'high',
restart_mode = 'from_scratch',
/
&SYSTEM
ibrav = 0
nat = 449
ntyp = 4
ecutwfc = 50.0
ecutrho = 400.0
occupations = 'fixed'
input_dft = 'PBE'
vdw_corr = 'grimme-d3-bj'
nr1b = 80
nr2b = 80
nr3b = 80
/
&ELECTRONS
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Mg 24.305 Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF
Fe 55.845 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF
Si 28.0855 Si.pbe-nl-rrkjus_psl.1.0.0.UPF
O 15.9994 O.pbe-nl-rrkjus_psl.1.0.0.UPF
CELL_PARAMETERS angstrom
15.61791787 0.00000000 0.00000000
-5.94574559 22.35792224 0.00000000
0.00000000 0.00000000 50.00000000
K_POINTS gamma
ATOMIC_POSITIONS angstrom
Mg -0.78840629984318 14.38752354395572 0.72562557052200
Mg -0.63732943442427 11.93657618033411 -0.40255968303036
Mg 3.73076842805987 3.90745066221765 0.30241715409835
Mg -0.98172251093920 10.88926769697190 2.09145591091068
Fe 7.03507839272152 7.33133122029963 2.95867376126162
Fe 7.35332000113458 7.54779284163821 -4.94178325235984
Fe 6.12917175345752 4.52802805596517 2.83042591247335
Fe 3.87926715355864 13.77835612907316 9.37418527227216
Si -1.55455228451663 8.41042886533252 2.96426223939878
Si 1.72409066562955 13.84243367956985 -0.82384783393854
Si 1.74492658890090 -0.91893574549214 3.74764082164358
Si 4.87620520467085 12.58006160599504 2.55210552211970
O -1.00301792717263 7.39210982915731 1.74643323216947
O 8.40319561649837 10.89378659576681 0.73662374680642
O 2.89164620422173 -1.60079539718521 4.71656614632637
O 0.86184364690679 3.96044963800484 -0.51803297733228
O 0.85975128839633 12.55574786899393 -1.21096314356392
O -1.59073406211605 -4.08437693768584 2.84724506677172
O 6.31361831205505 12.30614333457624 1.73322722942602
O 2.90519062890806 3.69020443211263 3.97662125089777
O 7.27694125759106 5.90578248386236 1.45966743876205
O 2.20856300385419 12.73675323628744 5.90158369584657
O -0.15934799832538 14.09224984499694 5.47055297987564
O 6.76756298980518 8.64317550571273 1.91613566784595
O 5.08630410255679 13.80214770566874 3.57474825308422
O 2.08373814363884 3.73615743972384 -0.84105835052961
O 8.69826864911452 9.07748377859138 -1.27274342742257
O 7.80181811198613 10.94050652876176 3.38318097180864
Mg 6.18165795130416 10.07721772928111 2.84705778112153
Mg -5.45178447552190 16.82326826055662 3.92239116620819
Mg 7.66093843506003 3.73199228626717 5.56802836362468
Mg -5.06124179646777 11.68634107008548 4.75086961700687
Fe -0.30645135037917 10.95457101819899 4.90678203732670
Fe -0.55168205567601 4.57828782389542 -0.38648144407715
Fe 3.18474267154000 10.73277848823155 2.38597271859532
Fe 3.45225877158261 5.93674859844015 1.85529887422087
Si 4.88712397187477 6.99479592137599 6.00805380911279
Si 3.30740082339437 11.90274615221137 6.89803720045874
Si 6.17011683282489 4.80567318584980 7.73135959542883
Si 7.59095975733581 11.12320719950004 5.05117272158270
O 4.75984619085010 5.37568037547675 2.56217208402531
O 2.62385005178114 12.01679005334202 8.36520915236227
O 1.92438061267418 4.70014983489626 8.14180664764325
O 7.19885673411534 12.71483414417558 5.28757505281587
O 2.86673489175160 9.19304675338669 2.63439499378165
O 7.27259104617129 6.68559824761698 -1.05058945410974
O 3.51410324649609 10.46103955796546 6.13771646672689
O 4.63183404378949 4.34577575840475 8.22113671473954
O 3.43588826977224 6.31826263323239 6.00673626764501
O 3.46185693048843 12.42953204229329 1.71938960914670
O 9.76426935932245 3.60169808392246 8.41047349274580
O -6.53800942589183 10.88354072240255 5.77683875184939
O -3.52862114817297 7.20870987571801 0.39042088662548
O -2.03008836832865 6.36263948581115 6.69714928035560
O -0.16118715998460 9.23716435700790 3.39530182298223
O 2.22674879775453 15.29534248293909 5.59296333536290
Mg 0.27853666850003 7.85771766850382 4.60543476502297
Mg -0.50394572764564 12.47730490324501 9.46483074745233
Mg 6.74126855822113 9.20225469698050 7.19027315247032
Mg -3.85447891025724 14.19947962261498 8.25996606095561
Fe 1.04485858768240 -2.26537822270349 7.85684365125486
Fe 4.53962068622003 12.45768584781084 12.18873457774500
Fe 0.31793011670708 11.62962993301657 14.65061013908922
Fe 2.34803886535382 8.17091100837981 10.65062217568957
Si 4.24412184960970 8.92921622539228 8.61168747545770
Si 0.91271297863734 14.12555609704057 11.04588590389362
Si -4.50476607154125 7.62115979843018 8.55439839638383
Si 5.99819644276489 11.71509220958159 8.26658883135768
O 6.12265791068212 5.90433060579266 6.41511428073470
O -0.58682727980014 14.59550648401719 10.38523437214899
O 8.22542493884648 8.04062323302397 7.08317035813477
O -2.97402561656038 10.66622869961501 8.31298070091648
O -0.07207281106071 10.44561262272666 13.60111172260877
O 6.93318897287342 3.43958843071991 7.27934541797674
O 7.41741756736582 10.97437698996091 7.93615649521708
O 5.22045432662678 11.76547502227331 13.60203358776865
O 4.99856479918216 8.15604375474374 7.31703038691248
O 2.04496070279362 15.05138869459820 10.27256637607293
O 4.90549083017744 5.04591890416263 11.41341545194096
O -4.41344879870862 11.55032178243952 10.30455216152277
O 4.26984851049679 -1.33678126628701 9.55662286338501
O 0.81194290726271 14.48492135593647 12.65150469384058
O 5.32231455176077 7.80684577928852 4.65740030117760
O 0.96401040399209 12.50123506361693 10.72004986817276
Mg 6.90962283712614 11.78617144679021 10.95760202790251
Mg -7.51274776928286 16.95461812392229 11.92138177323396
Mg 1.95194039300289 13.67893446959566 13.89115330723586
Mg -1.05462253683607 14.49893537833847 12.93176204785071
Fe 6.83539077344302 11.24570351127943 13.59405374300368
Fe 1.98601793290239 10.81413403328740 12.24719140288651
Fe 1.46528054479641 9.31985105278907 15.06407977172115
Fe 6.37481414178514 9.78453322505611 15.40339792361147
Si 4.75449226377779 15.44021339490943 14.54699493774389
Si 7.00644033661446 1.27266090132513 13.05851134960647
Si 6.19287866928654 8.68474440283202 10.72250890672206
Si 11.35637075869915 -4.84513199990800 13.01554523424805
O -4.15646766065127 13.70911753437452 13.89808326056535
O 7.47439904447456 5.13836502969330 12.66645926349727
O 6.19242869702854 12.85823069189676 9.39213729977569
O 2.14649817982032 10.64595476068228 15.69063227951333
O -2.60019634325381 13.14114070373358 11.75441845704462
O 1.97408750839552 9.65060191985736 11.14980616572080
O 12.12499477431808 -3.39982244416201 12.74925192174202
O 0.26198149461198 7.92216392255727 14.95390354125821
O 9.85420909433294 -4.85487275192063 12.27995514472903
O 0.75650861007508 13.15177740730529 15.36312110416620
O 1.49910360330080 7.74995564960316 14.48585732508368
O 12.41700671146310 -6.08521003764199 12.64977382768015
O 6.21542281084247 10.09256741762029 11.50351804386418
O -1.56319606686544 12.95433766452439 14.12654276975920
O 2.62411999291808 8.90646348779028 8.45704018379693
O -6.62183095455243 6.22609487435952 10.60588400349881
Mg -5.74430136670145 10.59360349988575 -0.45020890745023
Mg 7.92583407438710 6.64391993553073 5.92625785135694
Mg 6.74249527461441 14.26701982685081 4.23979957477931
Mg -0.61881125511711 1.00388005018102 3.69695432796473
Fe 4.46519168633414 3.29838199233441 4.23458121572782
Fe 12.00923529395613 -1.55250189399922 5.30008807571506
Fe -0.63833778806053 -3.33803378345993 1.52597480354312
Fe 1.99407028202107 5.05992991559411 3.83759770496237
Si -3.64991997650916 12.96270580001704 -0.00607572386107
Si 12.71168120991424 -0.48118396214165 1.95630183567521
Si 9.60167088029168 3.64407878637933 -0.75367616888389
Si 3.70472697068485 0.79547436992004 1.78439458664803
O -4.63872328281496 12.04371171626959 -0.87956526357449
O 4.88101690768542 1.02136978688347 2.95631032234852
O -5.01819988097207 4.64677414761852 0.23257350715514
O 2.32653823640741 0.34964104624920 2.81259224236485
O 13.70673569605957 -1.70872722875825 1.47332428423644
O 9.29576103254622 7.33798165135844 -7.33037726282530
O 5.99737903172987 3.75490503509084 4.58222989155221
O -2.53290231433493 14.73123279596032 6.80419124196169
O 6.98841043000215 -2.66537498821076 5.02956565998303
O -2.05862904296213 4.14281079854544 4.49946477601080
O 10.13140292451026 2.29399360615133 2.39703179192091
O 3.22496104730051 2.27762065180748 1.27095706606380
O 9.99366557497313 3.77376118487515 -2.28751488181897
O 4.05040705957163 -0.41105538055230 0.81443201284087
O 2.15895741243270 -4.61406498697717 3.58646680683138
O 9.96416127270415 4.91367580775867 3.29312186022657
Mg 6.89179394538236 -2.27997415749309 7.14412246627587
Mg 1.96847709266523 2.36879879889539 2.85144219679966
Mg 3.81304336022779 -5.70088966119488 3.95264349150050
Mg -2.31566986813751 -2.45707701397182 3.30784010516692
Fe -1.56048471645041 6.57495776819270 0.30576448088092
Fe -3.34526153968964 2.53099112533028 3.19705681971480
Fe 4.78666516949068 -5.44409947620805 8.94345039286840
Fe -1.45871336498158 13.29823403506751 3.74966431655415
Si -1.92333861381815 -1.09741566924107 8.28721302186651
Si -0.67733846416285 3.29924724558143 4.80988224196722
Si -6.83685035912126 19.34926722229346 5.68862288847648
Si 9.99761270588616 1.30832839533945 5.17605697454135
O -1.40784189371538 11.63955777365671 3.88228717058216
O -2.92677351517599 3.34398548278440 1.91053876240701
O 8.28976583166867 15.18906329018121 3.92087315628290
O -1.25798890102635 1.86120530815388 5.60003567034934
O 1.35704064887880 -2.19603869620811 2.66437637046498
O -7.87081751327663 18.21797821496018 6.31863708058441
O 9.09979680081619 2.71367497295093 4.83471570446287
O 5.03487218589845 15.72677464253461 10.26864745777128
O 11.55006897771795 1.63712649565380 4.71919989576355
O 8.88568721135902 5.09042310773681 6.31474228579319
O 0.14320972482311 13.49676461920923 7.96738280315790
O -3.24829541745659 1.90813381486692 7.93996436131443
O -1.73522678911362 12.25819109192386 6.61410346221823
O 10.55520101141598 -2.05009707997984 5.67454504285844
O 13.90301473855771 -1.78099745941153 4.91625689964616
O 0.34257352602884 4.22791968711010 5.74537517343769
Mg 9.62626062969219 -3.36866290794487 11.20557083815869
Mg -0.54422039249948 -0.05587221617778 6.16440183302311
Mg -1.79393676504179 1.38467395814869 10.62758219507996
Mg -3.01381206803189 5.23592648776331 7.75299795792012
Fe 0.56666164959180 6.62602392220938 1.18335317597591
Fe 0.21936771552723 -0.39473906928331 10.84780722743665
Fe -0.53336703677808 2.45254452653299 7.82519522388458
Fe 5.83482433187349 17.18662039370844 6.06120427710239
Si 11.44937227390015 0.62603060119668 7.73340880862709
Si -1.55669507116588 7.32728047158981 10.04307188856309
Si -1.11387037530364 13.89364428320553 6.87343896827852
Si 3.83353796362657 -1.75384226660949 7.97167369455521
O 2.70973475574032 -2.97663125724230 8.02844834572238
O -1.00480884969531 8.07131079284377 11.34197883207806
O 6.32900830007944 -2.06800746468835 11.97529813293888
O -0.70995361634807 2.93449434571973 10.26220834886104
O -3.14192299757350 7.48649557393653 9.54224386914619
O -3.08700916476844 -0.56002514206450 7.11318185504775
O 7.69795222437290 -0.62044570094719 6.89338326037797
O 2.19402191779715 -4.76913272900418 13.53064195926702
O 0.71550601730581 -3.40236637940657 5.94234085632109
O -1.53281468753657 4.07871097795569 8.04967825243210
O 8.11886161175176 15.72347640766931 10.30993991979510
O -1.27640604323992 5.64359513589661 10.21975186578996
O 9.32138747880638 -4.61500928779616 9.68567684524605
O 0.23162296431448 2.68884123157675 3.53467381241350
O -0.69730670107999 -1.65896634836748 7.25885102964188
O 0.15969723549021 10.84164797407647 8.56874511466459
Mg 5.65712190209492 -2.57811472320038 10.30428925000067
Mg -6.70945876557524 8.80525863167449 14.17793302291011
Mg 5.62743004481408 6.09568757589020 12.74417172253216
Mg 6.62300223192958 4.70738621875251 10.49274523165570
Fe 3.65741313673905 -5.78640170766795 13.96913684515494
Fe 2.04031470495720 6.41165888514249 13.59938137931488
Fe 2.57115342183516 -3.17122079767993 12.50045405538500
Fe 4.87712157679655 -0.85368695719678 13.16724115424247
Si 7.93148175480103 -1.21841983354165 11.15989117045829
Si 10.96910109474242 -5.16480583440247 9.52865386966360
Si -0.04215268698898 -3.50501195769052 10.18451118821680
Si 3.30383506791984 -0.37161162750754 10.58112584112798
O 0.65312043177598 0.92294620665233 7.39682034248729
O -2.22289270325648 15.62170390841987 12.07375115232309
O -3.32372175178985 15.29833960705054 9.76385549582250
O 2.51371292751825 4.77970764217814 12.75104111559973
O 9.06305958244491 7.41492611869286 12.97419316105814
O -1.49536551987857 0.10669080921141 9.28813276376222
O 2.94061653070966 2.20043401829071 8.05787568200727
O 5.05917915328989 6.24015363072396 14.50546939192444
O 5.97434604286128 0.33522691063466 13.86785275063565
O 13.09581667142061 -2.38700898791075 9.09376676024148
O 4.06931470117854 6.91890731522417 13.78494461623660
O 2.05841017618635 0.22638975134752 9.66485482878174
O -0.32313378780517 -4.29652515710877 8.79293089345190
O -0.26195883768853 0.69644968447664 11.91750876629175
O 3.06006265994083 3.64367015962773 10.30918815429541
O -7.88310147552393 14.57768430880036 7.91129722399990
Mg 9.22396427955267 5.49588162217148 1.31988903775003
Mg -4.44367138915864 6.07150567443295 -0.86748690962666
Mg 8.05442330104668 8.62550346136206 0.51210155027084
Mg 10.36481876787952 5.25324415848362 -3.32503576384355
Fe 1.02249749746811 -6.19026307621188 0.70014003772858
Fe -2.14525054531664 6.37499390775175 -2.08286825879350
Fe 2.12121734735334 7.82931048589526 2.82490607080509
Fe 7.98434007776240 -1.37637938088593 5.01112337971357
Si 6.85537664226244 5.35847257666332 -0.09085939470214
Si 7.93505552308997 11.83609513185808 1.92637706333823
Si 1.89194845833897 -3.72159212834055 2.22053313621066
Si -3.94714371681380 10.55376884508795 2.09919221249402
O 8.05843460117315 4.22680446410227 -0.42314927221923
O -0.34802373656670 12.64385838469151 1.62874071535921
O -4.24093520330336 14.50186830371870 0.31213391351131
O -4.70069167237066 9.58143719892808 0.89674524273682
O 9.82837284667223 6.66661638938132 -2.04580325190218
O 5.63516203505230 -4.42533820960983 0.32417994741520
O 1.06368172562763 14.61876565986949 0.45958272693132
O -1.19344508435581 7.60857176387802 -1.61744543950439
O -2.10976141903356 7.54154037097716 4.23081791458003
O 3.37758298702494 -3.68413170290653 1.45222950795412
O -6.60752446987167 18.32379078401825 3.93259012211002
O -3.48884794659508 12.03704509438950 1.51179995788165
O 0.78375086498246 -4.44992630800545 1.18749163028056
O -4.95565032020487 10.67788037341178 3.30333686885177
O -3.36823285693625 5.71432366603287 -2.89005636879598
O 3.00247274617629 14.30481523015255 -1.51886235291243
Mg -2.80489507460302 5.81969954553984 4.96402879611284
Mg -3.08982028718157 8.69281448923983 5.55778960080141
Mg 3.63009947789186 10.95932510562742 14.58779005156737
Mg -3.84130952133173 14.63461552307086 5.36022077288728
Fe 4.69025456131611 -5.44940774245583 6.62002293426093
Fe 8.98533004588597 12.75399916180174 6.53600751880123
Fe 4.99389080894504 12.10876303075542 5.12382673617453
Fe 1.89582058294405 5.38944033302551 6.17834658785294
Si -0.93545822571411 7.54273834178336 6.98812812491238
Si -6.08505686048716 14.29627515687540 3.33045952838331
Si 10.85314009460959 7.90426849240891 1.16808630688928
Si -3.26342644325949 11.56182893794580 6.87957838027001
O 4.76606628105408 11.09190368925465 3.54262605944566
O -5.14076535615760 13.51701119951753 4.45778379249122
O 10.78567010113254 7.45747609367100 2.77682001020864
O -4.41365357267796 12.72777694014499 7.10846378604516
O 8.85868064109590 13.14792521809368 2.29921466435082
O -2.11438981337669 5.15953246147078 -0.58043588569753
O -3.72015966522606 10.55328063853626 5.68244038559087
O -4.24192421924276 8.34529507266034 7.12271531096098
O -7.03008895412367 14.34511210517482 6.81514521420646
O -2.59584188277561 9.60235785072559 2.47263656986815
O -1.52245974741706 9.02425840323111 6.55104335412348
O 6.43528684418412 10.04579800858436 5.49756165104569
O 1.27343483651825 6.58317475104033 3.56738346565849
O -4.85359198057550 16.22709263342074 5.63630442085829
O 5.36012274317882 4.76030210765877 -0.19253732978886
O -2.33452969605007 13.01784629476040 9.29637943086588
Mg 8.57073164487069 9.89232422670146 9.14124063239031
Mg -2.15391626327147 -4.00447791424803 8.23387604774955
Mg 1.77379847913470 10.92723417836620 9.64974658260985
Mg 4.62969947822952 9.50252411785194 5.03814873599086
Fe -7.08626096880962 15.91699115910827 6.15898167226084
Fe 10.01320058410863 9.33687021195393 6.35576173859168
Fe 5.55962103978796 14.17816370699313 6.50301878353058
Fe -5.40570782593528 7.88268969744550 11.15900010472023
Si -5.87293958698736 12.23128400022073 10.62518959270788
Si -6.65228582740195 15.00973005403091 9.12716990458308
Si 3.14662774623799 3.74877865004427 8.61919340829898
Si -2.86004117342892 11.46794236460502 9.81098582341420
O -6.09385856846367 13.50631065092386 9.58470370650404
O 6.72242560748132 13.38554845920866 11.96007204432187
O 2.54518499625975 12.00713319389243 13.33274347744422
O 4.96098736184162 10.44288044802428 8.64306099431161
O 7.19421401694321 8.64196823887393 9.41604011880926
O 3.99769739273126 13.09003489551830 10.82537774570475
O 0.75965762942522 10.21612355127822 5.87752148489440
O -2.38970250860857 8.65489561910056 13.81173801035370
O 8.39765311584992 10.97847583553505 13.68237552254308
O -5.40328504354831 15.65740721293589 8.30796330912804
O -0.27009946466401 3.34191254823097 13.63817422405336
O 5.00556839289316 12.45142983626456 6.97247438770596
O -4.91483274054257 6.01782568073677 8.23696600692766
O -2.55558906504517 14.79661244558026 3.79715308796090
O -1.70913374519224 10.70576040338497 10.64286499277049
O 6.07500393249681 15.54508877462821 5.78627723761746
Mg -3.59780879974856 16.48590682921927 11.19915804859214
Mg 7.06011747544334 14.41476759423267 13.47395705329005
Mg -0.80143243630873 7.81217569412497 13.28670078510163
Mg -1.31440353336310 9.74276876747440 8.33561275714927
Fe 4.52867479617616 2.68149424719319 11.34692443141745
Fe -0.81657005251045 10.22448709341391 12.19451129369210
Fe -5.61671128083374 11.14171921272485 13.54568431308774
Fe -0.37071237824790 14.37482948621019 15.28481562873282
Si -2.94917673139577 12.68699538385139 13.34008482619077
Si 8.13007306129220 6.49032686175731 12.03259583133134
Si -3.74287939101823 9.42302797682277 13.45515765772775
Si -5.55970620006752 14.21936352537617 13.17061050875077
O 5.89999672408363 14.50456990809302 15.01635710816393
O -1.23068547963024 15.66585904180580 14.79750882679746
O -5.01246877073453 9.41440267965931 14.53224275256943
O -0.70203911174263 7.77137260784578 8.68653238174054
O 11.53597580344403 -3.84548714119646 10.39878706014761
O -7.02594504356813 11.12808734662889 10.47298494175876
O -5.15893862784403 15.63961287473273 12.29294496112954
O 3.68581988604687 14.85547143713998 13.27852650747925
O -3.55482598025697 11.15995021257395 13.35110475830747
O -5.69020281737524 8.46285720773794 9.34883639098466
O 3.11766799307326 14.96432137184298 14.66833087916867
O -6.82791513144288 14.58140590717603 14.04755716147938
O 4.10091191539345 0.79114695159592 11.30342368476034
O 4.96995886642644 17.06303970057468 14.63401307247956
O -5.87703531402564 12.93313506327435 12.12492943787983
O 8.07011019197452 2.21841774703546 13.75235046818042
Mg 1.55330823771279 13.20371551068213 1.73316214005384
Mg -3.11256706233916 2.60547968419756 6.06716462538388
Mg -3.36551848743380 14.72558138610441 2.06933562564750
Mg 4.48423786708483 -2.18499855032144 0.78472953814785
Fe 9.16712282008029 6.64716880711095 -6.03082092210196
Fe 5.67693821616608 -3.63543595855282 4.99407293229643
Fe 9.87729266493377 -3.42734119630888 5.98689397304868
Fe -2.78562151850975 4.24220983874084 0.64118357940016
Si 4.69752638294192 -4.92137966387559 1.58246125147921
Si 10.07117713580774 6.50324773094066 3.94339706741537
Si 8.48203916810381 7.56322846892655 -1.86511132276541
Si 10.09270202111738 1.10303921139548 1.10173164403352
O 5.84938577645088 -3.03902839082299 -0.00566280774491
O -2.05136794757603 0.67688720030180 2.72430626274470
O 7.86692576057097 7.69513365287286 -3.46075168254048
O 5.26053301348381 -4.70611346406296 3.08491339621603
O 8.45945205686655 6.96554860671788 4.12573379730169
O 6.22410528912344 7.64982793876969 -5.88517045036408
O 9.74961907393942 2.07193736595840 -0.17102353685685
O 6.62143476114057 -3.93968526000145 9.41373881879349
O 11.71948757020194 -1.36632140963060 3.12328977335628
O 9.41310239897585 7.32744759690096 0.65008758778444
O 5.45958787993959 -6.38056434650318 7.74930128162270
O 11.60347615558111 0.32157606665544 1.02130097459998
O 9.71173966624259 5.66274179024647 -5.00616541838116
O -1.80820115082884 15.91912096654583 1.34165121540460
O -0.73665548124687 10.15920726384656 0.26908259530336
O 9.08953464889366 -0.06275577039268 1.54971169629346
Mg 0.71240236093164 11.89994083624320 7.07338975154435
Mg 8.90174339824938 -0.94410942668849 8.28204117035151
Mg 2.41309202218394 -3.42645706029390 5.10822522833931
Mg 9.99059434684719 -0.66764205993071 3.02465318770638
Fe -0.84880308758203 8.80253680541790 -0.64490434792746
Fe 5.36486590946478 1.15138004057115 4.51227452960253
Fe 8.57304501670484 2.26368282746165 8.50398175178655
Fe 1.60974583435464 9.36203742783790 6.97038683975478
Si 8.02154046156120 -4.24115166861620 8.68251721468951
Si 10.17106335324092 4.68567457263498 7.22655539867869
Si 1.46562309680084 13.96784933799379 4.98537448533454
Si 9.23655084671331 3.39037282146550 3.23901742957874
O 7.91220927196258 -5.68092996997430 7.81078799145503
O 2.07910420130284 6.07983148221108 1.03163763232921
O 4.12766161755413 -4.43502174696075 5.42114811559725
O 9.19006053263384 0.02130405548245 4.56222863528901
O -3.32018504979838 3.78744696247539 10.14655842410885
O -2.07891970787387 13.19971183117508 -0.43738250654833
O 5.85322083883567 1.09552508861827 5.98940290158139
O 9.89468647633210 -5.17075313423989 6.15259044845062
O 10.08769897242878 1.05958392664405 6.84757744760574
O 0.55066577573880 7.29920971254490 6.34008887720853
O 0.48038273445232 -0.26813691555524 4.53644063880383
O 7.28788293480061 1.31974083146076 8.97584371705876
O -5.10355279684499 15.43016670070549 2.59305179743851
O 7.74294876462887 3.63143967981881 2.73319415306022
O 1.59141323052485 13.80638007755339 3.43632921093787
O -4.03621949886974 4.20110962682110 6.51712978449740
Mg 1.23034889921404 14.98834068206823 8.42538819156473
Mg -5.94854434184972 4.41381358742729 10.16304817520402
Mg 6.53014958916352 14.55706447388353 10.45905069284706
Mg 8.18239099703073 7.09264128709220 8.84006682162151
Fe 0.17640642271095 4.71063274933196 7.53880995977478
Fe 6.74371152494350 1.20268050319008 7.32531733243455
Fe 6.55895065894243 1.61427452742893 10.41328097812060
Fe 2.58191196153019 -4.61065886529996 8.88977038288839
Si 10.92315085648893 -0.36234280833199 10.62203942446330
Si 3.25613960719704 5.02825488399797 11.28731005565371
Si 9.06129949842060 -6.41624509039212 6.80582354592355
Si -1.71785947324653 4.07457548003525 9.74171539041655
O 8.03848479874165 3.49939423134407 10.55263873049171
O 2.43654488215385 6.31855136395887 10.64225238555247
O 11.86395736238022 -5.08072231693953 8.20894129848218
O 3.84995382925348 -4.66560933543684 10.11456898918736
O 6.90639533619682 5.67389647126065 8.91083392240006
O 8.56138552809707 -3.03438502265079 7.70222727267455
O 11.09070113986586 6.56349301961941 5.17720437971599
O 0.44666198133739 -1.97547301905430 9.99598438408099
O 11.00276307823858 1.21236197274472 11.02004820034812
O 6.65659990679834 7.37558126971673 11.68766696981114
O -1.44562378092977 -3.50749522197760 11.16082491077354
O 3.06665354962021 -0.39226623383362 7.29391934688853
O 1.07576108663965 -4.32059529713210 11.20250784524624
O 5.07619450523934 -2.06262848232013 7.00549372703797
O 10.67897146242269 -0.29940610026978 8.95681247009545
O 4.63360472052898 8.29612787334395 10.12853727517568
Mg 4.29971473962181 -0.71067880188663 5.62880276044401
Mg -7.13040144822610 3.48655594536947 12.47729317986785
Mg 3.45131052546076 15.84606313724367 11.35175810117546
Mg 0.57719126977211 5.86476365408541 11.04232418066473
Fe -5.38558617753007 17.18802565481493 7.14441399516083
Fe -0.59087031353822 2.00988387660448 12.78527066052996
Fe 0.79077137348492 4.47987779138868 13.36533112027170
Fe 5.18722906727968 7.92932063390372 14.90320721790123
Si 2.11727767442063 0.77501306747823 8.05038322298980
Si -2.26241068391671 14.39988794814777 10.65438744995871
Si 12.64938615615853 -2.82330775326979 11.09499006710617
Si -3.98462686684211 2.78769975150814 11.45948605694766
O 7.49827418575923 -1.36328586200806 9.61233416822184
O 4.76684431607151 9.53043368452976 15.20605959264815
O -3.37734656888591 -1.20122546709381 11.21891577641184
O -5.23015657665952 3.65829957319600 11.98530518847798
O 6.08808205294897 2.28676892114871 11.97153953921649
O 7.68171196919862 -2.67382044764621 12.06994773025190
O -2.66622933376464 2.30944001916543 12.25233596459823
O 3.46381640417189 -1.67914249481514 12.91313742248453
O 0.28877635820928 6.17450973397652 12.86948734772776
O 4.15190018572579 -3.71765386994713 11.05222540781728
O 2.63850000623737 -1.41718796725891 11.79330738334485
O -4.33289648621223 8.89542457060335 12.01290693633806
O 7.35992719163878 8.50734285745407 15.20791572918504
O 7.76863940202433 0.21157646786492 11.93205511088274
O 9.68890701981693 -1.37845580701363 11.11817514219445
O 3.77882021848017 14.77536332321525 7.74840318467407
Si 0.67639958081533 -5.06372823869445 12.81629521340253
###
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