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Commit e4b81861 authored by ggandus's avatar ggandus
Browse files

Merge branch 'master' of gitlab.ethz.ch:danielep/mmm_2019

parents 1ceabedd 67cb68a7
This diff is collapsed.
...@@ -11,3 +11,5 @@ Instructions to run the OPTIM example ...@@ -11,3 +11,5 @@ Instructions to run the OPTIM example
d) Install gfortran: > pip install gfortran (or sudo apt-get install gfortran) d) Install gfortran: > pip install gfortran (or sudo apt-get install gfortran)
e) follow the instructions in the README in the "wales" directory created in b) by the tar extraction e) follow the instructions in the README in the "wales" directory created in b) by the tar extraction
f) Run OPTIM: > ./OPTIM f) Run OPTIM: > ./OPTIM
3) You can also install VMD.
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38
i = 28, E = -0.0604861247
Ar 4.8522400000 -2.6651900000 3.6435000000
Ar -5.2381700000 2.0593400000 2.4063200000
Ar -3.5115800000 -0.8929160000 -3.2081900000
Ar 3.0473900000 -4.6175800000 -3.3040000000
Ar 0.4275980000 1.7788100000 5.7414100000
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Ar -4.9204700000 2.6864400000 -2.5683300000
Ar 2.4913200000 -1.1986200000 -4.7849100000
Ar -1.6763300000 3.3359600000 2.9660900000
Ar 4.5677100000 3.1612800000 0.7591810000
Ar -0.8921590000 -0.9094910000 -6.3042100000
Ar -2.4657200000 2.2230900000 -5.3141100000
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Ar 5.5130800000 -0.5185000000 0.5689320000
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Ar -0.0556516000 5.7908700000 0.6688920000
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Ar 3.6843200000 1.3427300000 -2.3678900000
Ar -3.1868600000 0.6780850000 5.2747900000
Ar -0.4627220000 -3.3119700000 -3.5290300000
Ar -6.0534800000 -0.2571640000 -0.5130560000
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Ar -3.9925800000 -1.5592600000 2.2988300000
Ar -4.5038100000 -3.7380800000 -0.8546470000
Ar 0.6920020000 -5.2705700000 -0.5321400000
Ar 1.3383500000 -3.1950000000 2.4254800000
Ar -1.6499800000 -2.8216800000 5.0338400000
Ar 0.9905660000 2.0984400000 0.2565250000
Ar 2.9518700000 0.4903080000 2.9706100000
Ar -0.1613890000 0.3866230000 -2.7618000000
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Ar -0.5991330000 -0.1340200000 2.7440500000
Ar -1.3041800000 -2.0965400000 -0.2158350000
38
i = 28, E = -0.0604398861
Ar 4.8091266897 -2.6503862939 3.5790393965
Ar -5.2122720462 2.0445498766 2.4223355268
Ar -3.4990173205 -0.8952576561 -3.1986510499
Ar 2.9450235638 -4.5152509485 -3.2764470339
Ar 0.4661560509 1.8087001318 5.7116329369
Ar -2.1937862754 -4.9652259301 1.9531290513
Ar -4.8981916210 2.6740325918 -2.5816127181
Ar 2.5257895586 -1.1427865515 -4.7976480884
Ar -1.6437791771 3.3116556523 2.9419180397
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Ar -3.7598247162 4.8421286213 0.2757553976
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Ar -1.2995686385 -2.1388626824 -0.2239438396
38
i = 28, E = -0.0603601165
Ar 4.7859478785 -2.6400754035 3.5005762963
Ar -5.1984238135 2.0328479675 2.4213796436
Ar -3.4781552390 -0.8967454203 -3.1883230298
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38
i = 28, E = -0.0603466196
Ar 4.7624744900 -2.6290608134 3.4244885707
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Ar -4.8312568299 2.6453556386 -2.6364857977
Ar 2.6327984101 -0.9705653914 -4.9015752525
Ar -1.6270353580 3.2852787391 2.9295262428
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38
i = 28, E = -0.0605649993
Ar 4.7192595583 -2.6075760202 3.2884619969
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Ar -3.4131883264 -0.9025653648 -3.1607695674
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38
i = 28, E = -0.0610675649
Ar 4.6732330929 -2.5831275668 3.1478606594
Ar -5.1419931760 1.9835694945 2.4189028243
Ar -3.3633865027 -0.9173868188 -3.1435938503
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38
i = 28, E = -0.0617412164
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Ar -5.1189112924 1.9626563273 2.4185870685
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Ar -0.3020746002 -0.2760609774 2.6302813576
Ar -1.1068675063 -2.3297413643 -0.3532893653
38
i = 28, E = -0.0621020546
Ar 4.5837264705 -2.5298506230 2.8419660895
Ar -5.0883572196 1.9357723701 2.4184523727
Ar -3.2418290672 -0.9829937359 -3.1034656658
Ar 1.5707910149 -3.2049904251 -2.8927286085
Ar 0.5840025577 1.8005740161 5.6483922753
Ar -2.4373564514 -5.1009421235 1.8780648647
Ar -4.5837253441 2.5298503599 -2.8419663316
Ar 2.9180022935 -0.5181600301 -5.1676140994
Ar -1.5707898886 3.2049901620 2.8927283664
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Ar 5.9259034057 0.1633001792 0.5869154140
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Ar -2.9180011672 0.5181597669 5.1676138573
Ar -1.9327245817 -4.5068541338 -3.3823538358
Ar -5.9259022794 -0.1633004424 -0.5869156561
Ar 1.9062822818 -1.7092253506 5.3788533449
Ar 3.7461714136 -4.6289244433 -0.1633969349
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Ar -4.5971822395 -3.6902065706 -0.8577622297
Ar 0.2271042106 -5.9175896884 -0.6465177428
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Ar -1.5957304419 -2.9916416051 4.8980749304
Ar 1.0829442695 2.3808945811 0.3727739264
Ar 3.2418301935 0.9829934728 3.1034654237
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Ar -2.3968217381 1.1066200557 -0.1049518055
Ar -0.2507133214 -0.2951567339 2.6135042021
Ar -1.0829431432 -2.3808948442 -0.3727741686
38
i = 48, E = -0.0604861247
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Ar 3.0473900000 -4.6175800000 -3.3040000000
Ar 0.4275980000 1.7788100000 5.7414100000
Ar -2.1344500000 -4.9187600000 1.9806900000
Ar -4.9204700000 2.6864400000 -2.5683300000
Ar 2.4913200000 -1.1986200000 -4.7849100000
Ar -1.6763300000 3.3359600000 2.9660900000
Ar 4.5677100000 3.1612800000 0.7591810000
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Ar -2.4657200000 2.2230900000 -5.3141100000
Ar -3.7595300000 4.8667500000 0.2771660000
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Ar 2.4202700000 4.7953400000 -1.9891900000
Ar 1.3695100000 2.6836200000 -5.0993100000
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Ar 3.6843200000 1.3427300000 -2.3678900000
Ar -3.1868600000 0.6780850000 5.2747900000
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Ar 1.8257300000 -1.6789100000 5.7934000000
Ar 4.4252700000 -4.2914700000 0.2526920000
Ar -3.9925800000 -1.5592600000 2.2988300000
Ar -4.5038100000 -3.7380800000 -0.8546470000
Ar 0.6920020000 -5.2705700000 -0.5321400000
Ar 1.3383500000 -3.1950000000 2.4254800000
Ar -1.6499800000 -2.8216800000 5.0338400000
Ar 0.9905660000 2.0984400000 0.2565250000
Ar 2.9518700000 0.4903080000 2.9706100000
Ar -0.1613890000 0.3866230000 -2.7618000000
Ar 2.2163800000 -1.6225600000 -0.8502100000
Ar -2.6217000000 1.2670300000 -0.0643446000
Ar -0.5991330000 -0.1340200000 2.7440500000
Ar -1.3041800000 -2.0965400000 -0.2158350000
38
i = 48, E = -0.0604062235
Ar 4.7995996993 -2.6466798588 3.5452135987
Ar -5.2066479279 2.0397269240 2.4219008008
Ar -3.4930301181 -0.8942017727 -3.1950276793
Ar 2.8898071115 -4.4630324352 -3.2698319090
Ar 0.4725320490 1.8087071275 5.7094208860
Ar -2.2104541715 -4.9732914169 1.9526530307
Ar -4.8830601112 2.6679712200 -2.5946144891
Ar 2.5463895982 -1.1050394159 -4.8199274902
Ar -1.6398115937 3.3050633346 2.9387470705
Ar 4.5840606124 3.2500947720 0.7611245573
Ar -0.8568679477 -0.9944955231 -6.2599063996
Ar -2.4095107499 2.1635585991 -5.3207615379
Ar -3.7596088496 4.8324224222 0.2703193176
Ar 2.0111476343 4.2080085110 3.2943286564
Ar 5.5323046492 -1.9614248593 -2.7172724994
Ar 5.6030669870 -0.4143638985 0.5915353990
Ar 2.4198155474 4.8434974613 -1.9859259641
Ar 1.3893737859 2.7066313416 -5.0685995621
Ar -0.0832616321 5.8284258728 0.6552602744
Ar -1.1865532633 3.8829007016 -2.3154825675
Ar 3.6974173410 1.3822205198 -2.3334377360
Ar -3.1171289690 0.6451055628 5.2589131713
Ar -0.6635785068 -3.4480682831 -3.5381000647
Ar -6.0482126074 -0.2415906793 -0.5128858354
Ar 1.8081196877 -1.6671964047 5.7223020976
Ar 4.3492092524 -4.3417397527 0.2189272631
Ar -3.9613325155 -1.5640032887 2.2798263674
Ar -4.5320597358 -3.7316603718 -0.8677396273
Ar 0.6096896157 -5.3749562761 -0.5388126741
Ar 1.2765860766 -3.3378281268 2.4404479862
Ar -1.6544964639 -2.8754829889 4.9989996454
Ar 1.0017227685 2.1500498223 0.2687405761
Ar 3.0009706310 0.5780407306 2.9754439931
Ar -0.1161260774 0.3446544988 -2.7414588964
Ar 2.2412534540 -1.5076120122 -0.6529828258
Ar -2.5941201922 1.2331574571 -0.0675785708
Ar -0.5271357983 -0.1779425596 2.7202610410
Ar -1.2900478696 -2.1496319549 -0.2240240040
38
i = 48, E = -0.0603570338
Ar 4.7665775806 -2.6317156822 3.4383379913
Ar -5.1882166618 2.0243191140 2.4206120210
Ar -3.4658301299 -0.8926225721 -3.1812897779
Ar 2.7027120012 -4.2792341642 -3.2387832870
Ar 0.4909642758 1.8080947574 5.6997245754
Ar -2.2537998567 -4.9941858765 1.9459825543
Ar -4.8373095987 2.6491026912 -2.6319616836
Ar 2.6263407910 -0.9793145957 -4.8983496648
Ar -1.6277130321 3.2860525209 2.9295973926
Ar 4.5866064468 3.3225314043 0.7762293361
Ar -0.8314954961 -1.1165606577 -6.1865068692
Ar -2.3351654238 2.0991520223 -5.3321382693
Ar -3.7576155454 4.8018939934 0.2545800898
Ar 2.0001748862 4.2569435669 3.3082221571
Ar 5.4865949010 -1.9544809846 -2.6675161453
Ar 5.6656534220 -0.3152201184 0.5961682255
Ar 2.4239044322 4.8850141127 -1.9699180166
Ar 1.4206105623 2.7484090044 -5.0364095365
Ar -0.1056890035 5.8433520371 0.6534734987
Ar -1.1674827404 3.8659215502 -2.3227675140
Ar 3.7085301877 1.4178211925 -2.3017202115
Ar -3.0843068331 0.6248816906 5.2434099573
Ar -0.9164377140 -3.6410607962 -3.5220556192
Ar -6.0325488531 -0.2307789906 -0.5223989105
Ar 1.8207294639 -1.6717314291 5.6692525573
Ar 4.2686666451 -4.3991953442 0.1735210760
Ar -3.9297897623 -1.5638812641 2.2598348127
Ar -4.5282086378 -3.7263781127 -0.8770541921
Ar 0.5391476076 -5.4758485692 -0.5339074939
Ar 1.2362540844 -3.4251013380 2.4378147453
Ar -1.6462162908 -2.8933873684 4.9835288141
Ar 1.0123365633 2.1873133075 0.2812157422
Ar 3.0380286220 0.6432326690 2.9871114337
Ar -0.0608612322 0.3141323024 -2.7295092447
Ar 2.2725801063 -1.4164523555 -0.5005230354
Ar -2.5651572649 1.2113188975 -0.0736253214
Ar -0.4757377306 -0.1997432049 2.7030168599
Ar -1.2568093721 -2.1825984099 -0.2352036475
38
i = 48, E = -0.0604978883
Ar 4.7324915392 -2.6149770602 3.3317403144
Ar -5.1709813720 2.0095495585 2.4196498857
Ar -3.4327279771 -0.8936093782 -3.1675879780
Ar 2.5010093033 -4.0782955439 -3.1973315380
Ar 0.5080014936 1.8070178736 5.6903661272
Ar -2.2921776830 -5.0123986936 1.9373013780
Ar -4.7941592980 2.6313837912 -2.6676528409
Ar 2.7053253601 -0.8602492821 -4.9755680840
Ar -1.6165278869 3.2687306186 2.9216237855
Ar 4.5887555490 3.3904367321 0.7902986052
Ar -0.7963670095 -1.2420021432 -6.0972851696
Ar -2.2624308378 2.0343379131 -5.3427610950
Ar -3.7558239347 4.7728450675 0.2395631760
Ar 1.9894019935 4.3028388761 3.3216939457
Ar 5.4350850528 -1.9504465268 -2.6196238903
Ar 5.7245096017 -0.2197843247 0.5983140559
Ar 2.4274279062 4.9236793104 -1.9546978189
Ar 1.4508921178 2.7920516923 -5.0087989811
Ar -0.1268947277 5.8575756765 0.6520014859
Ar -1.1501786316 3.8517685508 -2.3296653839
Ar 3.7165630336 1.4478521550 -2.2714553602
Ar -3.0535116739 0.6057185384 5.2287170894
Ar -1.1597247278 -3.8393053286 -3.5000434665
Ar -6.0169137526 -0.2203697379 -0.5321557712
Ar 1.8332565401 -1.6768998361 5.6180355874
Ar 4.1849232059 -4.4533115911 0.1245175647
Ar -3.8973233774 -1.5646946616 2.2385570133
Ar -4.5255457665 -3.7216334603 -0.8853333948
Ar 0.4764371791 -5.5734000852 -0.5359270705
Ar 1.1998907192 -3.5055706594 2.4309196816
Ar -1.6383528842 -2.9102285870 4.9691075573
Ar 1.0225538311 2.2247542275 0.2955095072
Ar 3.0737715766 0.7059389680 3.0016597241
Ar -0.0000280752 0.2956649049 -2.7142681520
Ar 2.3027063871 -1.3367360517 -0.3556874167
Ar -2.5368438143 1.1905703585 -0.0792385464
Ar -0.4272683548 -0.2214018905 2.6839143983
Ar -1.2191992046 -2.2174049711 -0.2584135249
38
i = 48, E = -0.0608324897
Ar 4.6956464815 -2.5958259523 3.2206784197
Ar -5.1539578353 1.9945332250 2.4187685647
Ar -3.3925731734 -0.9013665025 -3.1536869048
Ar 2.2739148968 -3.8494136064 -3.1369946972
Ar 0.5243493617 1.8054330101 5.6810400280
Ar -2.3261413938 -5.0296194572 1.9255558001
Ar -4.7513490588 2.6130489331 -2.7034289519
Ar 2.7776200120 -0.7540179121 -5.0459290391
Ar -1.6058941427 3.2524178254 2.9143620702
Ar 4.5907077775 3.4560299322 0.8038904004
Ar -0.7498461771 -1.3731511502 -5.9924742360
Ar -2.1883225243 1.9660245741 -5.3528569561
Ar -3.7540397083 4.7437238320 0.2244311136
Ar 1.9783177873 4.3476329798 3.3351501714
Ar 5.3730342696 -1.9503964555 -2.5731906755
Ar 5.7789607251 -0.1284648511 0.5972149606
Ar 2.4306578474 4.9611398720 -1.9395561637
Ar 1.4810037236 2.8370807267 -4.9836048818
Ar -0.1478801587 5.8716181704 0.6506450583
Ar -1.1332974079 3.8383499091 -2.3364893082
Ar 3.7221944171 1.4733910676 -2.2421416574
Ar -3.0234688670 0.5866830252 5.2142012129
Ar -1.3839497912 -4.0259922050 -3.4726502041
Ar -6.0003146621 -0.2099568705 -0.5429606529
Ar 1.8464000498 -1.6830178490 5.5668121079
Ar 4.0954177324 -4.5027113780 0.0673789061
Ar -3.8626053004 -1.5665476093 2.2152618428
Ar -4.5266502143 -3.7172288207 -0.8907392096
Ar 0.4205653441 -5.6669435326 -0.5468977398
Ar 1.1662073802 -3.5813008576 2.4196292331
Ar -1.6303323251 -2.9269649821 4.9548137157
Ar 1.0332696991 2.2621335137 0.3110825409
Ar 3.1097372724 0.7687003709 3.0205543383
Ar 0.0661958371 0.2828425255 -2.6956201133
Ar 2.3315440721 -1.2685685580 -0.2188751005
Ar -2.5071043143 1.1694921027 -0.0853081081
Ar -0.3806901254 -0.2430044591 2.6631404374
Ar -1.1773061064 -2.2557875865 -0.2912109224
38
i = 48, E = -0.0613281263
Ar 4.6565748951 -2.5744958104 3.1036616958
Ar -5.1361429792 1.9784110768 2.4180849615
Ar -3.3487918953 -0.9181053681 -3.1394826672
Ar 2.0264517739 -3.6024239509 -3.0586949620
Ar 0.5410477046 1.8037642146 5.6720709134
Ar -2.3579806559 -5.0484981495 1.9113709730
Ar -4.7060160387 2.5919870675 -2.7417193719
Ar 2.8391841516 -0.6655818782 -5.1027302953
Ar -1.5954989071 3.2370644092 2.9075327872
Ar 4.5928706227 3.5227150385 0.8182856797
Ar -0.6934330405 -1.5083441984 -5.8803484307
Ar -2.1091848692 1.8916920263 -5.3616970930
Ar -3.7522318106 4.7127503978 0.2078744196
Ar 1.9661338862 4.3935800292 3.3490027918
Ar 5.2963584470 -1.9524412737 -2.5273938387
Ar 5.8289114311 -0.0398540265 0.5934464100
Ar 2.4336643930 5.0001105117 -1.9233796448
Ar 1.5127979117 2.8814937549 -4.9583475045
Ar -0.1698950978 5.8858335181 0.6491942888
Ar -1.1146959938 3.8234442757 -2.3431615141
Ar 3.7276795645 1.4986191051 -2.2131430193
Ar -2.9931449087 0.5669732938 5.2000567471
Ar -1.5804023423 -4.1913515788 -3.4441616825
Ar -5.9817136911 -0.1983843728 -0.5550940061
Ar 1.8614386127 -1.6902159202 5.5139797886
Ar 3.9978518565 -4.5466716501 0.0004599533
Ar -3.8259031531 -1.5693768302 2.1910987934
Ar -4.5365428829 -3.7119927545 -0.8890871899
Ar 0.3679217188 -5.7522630772 -0.5692941684
Ar 1.1343632625 -3.6526800176 2.4040154113
Ar -1.6213976042 -2.9449026971 4.9398107501
Ar 1.0457924868 2.2981998323 0.3273996772
Ar 3.1474769002 0.8334965044 3.0444550810
Ar 0.1330112274 0.2701980710 -2.6742150525
Ar 2.3589873321 -1.2108081682 -0.0939915670
Ar -2.4752406224 1.1482043752 -0.0920078655
Ar -0.3361707282 -0.2630442208 2.6436022901
Ar -1.1341095574 -2.2971065588 -0.3274581395
38
i = 48, E = -0.0618690996
Ar 4.6176511365 -2.5517879853 2.9794442903
Ar -5.1164331354 1.9602610501 2.4179106371
Ar -3.3007946704 -0.9442485862 -3.1243204627
Ar 1.7728699400 -3.3625680749 -2.9737325881
Ar 0.5595045557 1.8021720977 5.6631173173
Ar -2.3913187750 -5.0705794661 1.8950056776
Ar -4.6548786865 2.5666300090 -2.7853979463
Ar 2.8896533688 -0.5911657520 -5.1449112990
Ar -1.5847062694 3.2223149772 2.9014938970
Ar 4.5955224485 3.5959960544 0.8349780518
Ar -0.6304395868 -1.6512212715 -5.7594703016
Ar -2.0201850589 1.8084480856 -5.3707344561
Ar -3.7505092629 4.6778192940 0.1888416834
Ar 1.9523951142 4.4443377171 3.3643904964
Ar 5.2024231688 -1.9517892334 -2.4791251222
Ar 5.8779397699 0.0523032041 0.5888298571
Ar 2.4362407593 5.0440094432 -1.9048320391
Ar 1.5489710808 2.9288948037 -4.9320915657
Ar -0.1945648564 5.9012170940 0.6478395936
Ar -1.0939931285 3.8091749939 -2.3499761164
Ar 3.7351024623 1.5287825169 -2.1825988748
Ar -2.9606385029 0.5453747425 5.1859230298
Ar -1.7577726919 -4.3480493647 -3.4154664061
Ar -5.9600750356 -0.1842496230 -0.5691365111
Ar 1.8800684533 -1.6988736411 5.4561955687
Ar 3.8856789521 -4.5867344890 -0.0774487232
Ar -3.7879510621 -1.5732344924 2.1670395154
Ar -4.5577098008 -3.7044916413 -0.8793468954
Ar 0.3115249698 -5.8317653790 -0.6041405525
Ar 1.1029112365 -3.7230193462 2.3839142867
Ar -1.6109164049 -2.9654946514 4.9232991914
Ar 1.0612538345 2.3350700290 0.3461519659
Ar 3.1897079093 0.9028551689 3.0732237317
Ar 0.1970424988 0.2670210517 -2.6483958263
Ar 2.3852449571 -1.1594765674 0.0179122084
Ar -2.4402583696 1.1270126219 -0.0991342853
Ar -0.2936299484 -0.2811813665 2.6268300884
Ar -1.0949099697 -2.3397690237 -0.3620857164
38
i = 48, E = -0.0621020546
Ar 4.5837264705 -2.5298506230 2.8419660895
Ar -5.0883572196 1.9357723701 2.4184523727
Ar -3.2418290672 -0.9829937359 -3.1034656658
Ar 1.5707910149 -3.2049904251 -2.8927286085
Ar 0.5840025577 1.8005740161 5.6483922753
Ar -2.4373564514 -5.1009421235 1.8780648647