Seanmonami commited on
Commit
7eec71b
·
verified ·
1 Parent(s): a5f5427

Upload ket_md_seeds_2026-09-23/stoich_acohonly_s1_uma_s1_final.extxyz with huggingface_hub

Browse files
ket_md_seeds_2026-09-23/stoich_acohonly_s1_uma_s1_final.extxyz ADDED
@@ -0,0 +1,162 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ 160
2
+ Lattice="15.304619172001633 0.0 -2.4611704735171115e-15 7.65230958600082 13.254188998199773 -2.4611704735171115e-15 0.0 0.0 56.23276151853117" Properties=species:S:1:pos:R:3:move_mask:L:1:bulk_wyckoff:S:1:bulk_equivalent:I:1:momenta:R:3:forces:R:3 charge=0 spin=0 energy=-1329.7918978002456 free_energy=-1329.7918978002456 stress="0.0022743325847470533 0.0004505481565184996 -0.0005981302158372538 0.0004505481565184996 0.002788405899657701 0.0005079539919502058 -0.0005981302158372538 0.0005079539919502058 -0.0008917327778833747" pbc="T T T"
3
+ Ce 9.56538698 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.23703064 0.31770977 -0.31668425
4
+ Ce 13.39154178 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.04085999 -0.02983011 0.09506242
5
+ Ce 17.21769657 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.31955865 0.17043141 -1.25259244
6
+ Ce 21.04385136 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.09217948 0.09550403 0.33414915
7
+ Ce 5.73923219 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.12418510 -0.08494505 0.14272581
8
+ Ce 9.56538698 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.22352412 -0.11532614 0.18589199
9
+ Ce 13.39154178 5.52257875 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.34860280 0.06161940 -0.51334673
10
+ Ce 17.21769657 12.14967325 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.19880910 0.02889366 0.33232865
11
+ Ce 7.65230959 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.38401583 0.09324168 -0.04776303
12
+ Ce 11.47846438 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.22044903 0.13854685 -0.02029448
13
+ Ce 15.30461917 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.10232572 -0.43576318 -0.83179039
14
+ Ce 19.13077397 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.07272518 -0.04425093 0.29799247
15
+ Ce 3.82615479 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.37199432 0.09257179 -0.12029939
16
+ Ce 7.65230959 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.04850814 -0.14876394 0.23868006
17
+ Ce 11.47846438 2.20903150 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 0.10537947 -0.13767286 0.06445701
18
+ Ce 15.30461917 8.83612600 24.99233845 F a 0 0.00000000 0.00000000 0.00000000 -0.06381167 0.50909793 -0.46764201
19
+ Ce 5.63146395 3.31034826 28.18583968 T a 0 6.92925537 2.04822881 2.17597884 1.48805380 1.11916506 -1.00463426
20
+ Ce 9.52973421 9.91034218 28.27219624 T a 0 -1.86276277 1.77447286 -0.82228423 -0.80567044 0.55310512 -0.89068592
21
+ Ce 13.49436470 3.42598139 28.12866365 T a 0 2.92504127 1.11934139 -2.23047626 -1.96236932 -0.59739405 -0.14586680
22
+ Ce 17.13567327 9.98840309 28.17426798 T a 0 2.42743065 -3.48753080 -0.59807931 2.04814720 -0.25893256 -0.02587991
23
+ Ce 1.84421692 3.35216100 28.04805425 T a 0 -1.24661530 0.11492988 -1.68619575 1.05557883 0.11852276 -0.17066692
24
+ Ce 5.73202840 10.01843235 28.17558431 T a 0 1.82190882 -2.50214282 2.05366654 -0.48099968 -0.75488544 -0.12735395
25
+ Ce 9.52193629 3.44048088 28.03152052 T a 0 0.12997892 -3.06444604 -0.51383645 -0.14550729 -0.38198474 0.90308166
26
+ Ce 13.44915293 10.00455131 28.30015970 T a 0 0.00068754 0.27225686 1.13539073 -0.53562248 0.53597522 -0.62543106
27
+ Ce 3.80282043 -0.02542721 28.17460997 T a 0 -0.60923851 0.81220455 1.56339131 0.45074952 0.55502224 -0.01005837
28
+ Ce 7.52008392 6.68026369 28.18405077 T a 0 -1.09556059 2.01745028 2.15336536 0.33463669 -1.02309275 -0.62390733
29
+ Ce 11.54523630 0.09022902 28.20825125 T a 0 -3.66065447 -3.14757572 -0.85139291 0.09444058 -0.82031608 -0.89788812
30
+ Ce 15.23103082 6.69587203 27.97111616 T a 0 -5.22057219 0.90500275 0.21970555 0.81274068 0.66956913 1.71942353
31
+ Ce 0.11050820 0.12035743 28.20248166 T a 0 3.14468253 -1.05506139 2.89674692 -1.35291874 -1.69598448 -1.96698964
32
+ Ce 3.76066244 6.63643122 28.11944606 T a 0 1.55081607 2.87056963 -3.58851749 0.60087848 0.78602165 0.11987967
33
+ Ce 7.63225461 0.06695864 28.17106218 T a 0 -2.33707806 5.43311296 1.57048231 0.16165917 -0.10257777 -0.41600311
34
+ Ce 11.43344654 6.81162685 28.23162079 T a 0 1.81502703 0.62815331 -3.74190953 -0.42342156 -1.46839547 -0.53606707
35
+ Ce 1.88182122 1.20394992 31.33211498 T a 0 0.11541557 -0.43305619 -3.06006305 -0.00961560 -0.60573387 0.04395395
36
+ Ce 5.70919097 7.68701913 31.44241710 T a 0 -1.83458990 -3.25443132 3.40064433 0.05173651 1.47764993 -0.30996761
37
+ Ce 9.52063120 1.13668277 31.21701497 T a 0 -1.92984554 -3.44723673 1.49857994 0.64648247 1.01409042 0.45844865
38
+ Ce 13.41889694 7.68315117 31.38203741 T a 0 -2.76248848 8.50309989 0.51810233 0.34061792 0.39821076 -0.16592675
39
+ Ce 5.66230933 1.42524054 31.44216514 T a 0 0.56715485 -1.33961711 -4.47126624 0.65994972 -0.85055661 0.43799448
40
+ Ce 9.55016656 7.84293088 31.42306029 T a 0 -2.90535473 0.58615284 2.62759548 -1.22408509 -0.80964732 0.39086840
41
+ Ce 13.38709652 1.18136306 31.26142412 T a 0 -0.95620020 0.20526879 -1.38842806 0.06800760 0.45182419 1.34344399
42
+ Ce 17.03558065 7.69601253 31.29977306 T a 0 0.72905622 -3.07024311 5.51724996 1.57482207 -0.07818632 -0.06224030
43
+ Ce 3.71560154 4.59008630 31.28645128 T a 0 5.34953877 2.87701318 -3.69211409 0.79367197 -0.01551449 0.50602555
44
+ Ce 7.70008276 11.20082235 31.29893658 T a 0 1.98993223 0.15095238 1.78961723 -0.89302891 -1.02098167 1.05354905
45
+ Ce 11.49330869 4.49026548 31.24760407 T a 0 0.89376430 0.02971839 -2.47800630 -1.23499918 -1.29384577 0.00160009
46
+ Ce 15.49384462 11.11055725 31.43186091 T a 0 -4.71697493 -0.63561794 -1.80720115 0.31627223 -0.03798120 0.74705613
47
+ Ce 7.76200353 4.49648160 31.49610766 T a 0 -6.40556528 4.77366223 -2.27357255 -0.07910479 -0.79981089 -0.16430703
48
+ Ce 11.48344379 10.99496290 31.43972907 T a 0 -0.10969801 2.18237156 -2.86764886 0.43456545 1.13727677 -0.87557960
49
+ Ce 15.30823749 4.41146692 31.31062684 T a 0 -0.72471639 -2.36543147 4.04233190 -0.50248277 0.59703612 0.73784250
50
+ Ce 19.28050868 11.21674689 31.36052590 T a 0 1.63327372 -0.17080874 0.77836539 -0.49127105 -0.81278658 -0.45570153
51
+ O 3.82615479 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.05788275 -0.09434140 -0.14975929
52
+ O 7.65230959 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.06844438 0.06600720 -0.19421549
53
+ O 11.47846438 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.11627919 -0.08961617 -0.14785285
54
+ O 15.30461917 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.05210288 0.02814538 -0.17213014
55
+ O 0.00000000 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.26867518 -0.24014676 -0.10568294
56
+ O 3.82615479 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.09663171 0.14017686 0.01284871
57
+ O 7.65230959 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.03241072 -0.26727968 0.45814979
58
+ O 11.47846438 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.10458814 0.63066328 0.52505326
59
+ O 5.73923219 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.04296612 -0.19453631 -0.17546473
60
+ O 9.56538698 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.18411815 0.19792970 -0.19886756
61
+ O 13.39154178 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.04351856 0.03563514 -0.17229784
62
+ O 17.21769657 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.07741369 0.13288413 -0.14475033
63
+ O 3.82615479 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.05683099 -0.19950734 0.40626279
64
+ O 7.65230959 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.25452167 0.18095353 0.12821150
65
+ O 11.47846438 0.00000000 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.06410076 0.20418322 0.32533336
66
+ O 15.30461917 6.62709450 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.22872840 0.54308373 -0.73091441
67
+ O 1.91307740 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.02471356 -0.07326899 -0.15698124
68
+ O 5.73923219 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.05634412 0.12403654 -0.18892255
69
+ O 9.56538698 1.10451575 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.07577614 -0.02253798 -0.15761645
70
+ O 13.39154178 7.73161025 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.06825303 0.06048461 -0.15993170
71
+ O 5.73923219 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.20555405 0.00745173 -0.00771183
72
+ O 9.56538698 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.12267911 0.08772236 0.27904898
73
+ O 13.39154178 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.31418893 0.31823820 0.44617730
74
+ O 17.21769657 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.11496143 -0.06266212 0.26968780
75
+ O 7.65230959 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.04920107 -0.06548539 -0.17839035
76
+ O 11.47846438 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 0.00071780 -0.05023375 -0.18777980
77
+ O 15.30461917 4.41806300 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.10431138 -0.00672763 -0.09426649
78
+ O 19.13077397 11.04515750 24.21132788 F c 4 0.00000000 0.00000000 0.00000000 -0.02605155 0.00134420 -0.18332045
79
+ O 1.91307740 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.12275214 0.16144259 0.30135322
80
+ O 5.73923219 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.04803183 0.08029396 0.29094884
81
+ O 9.56538698 3.31354725 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 0.03412790 -0.08754352 0.09117954
82
+ O 13.39154178 9.94064175 25.77334903 F c 4 0.00000000 0.00000000 0.00000000 -0.50334167 0.02742742 0.42061886
83
+ O 7.61620212 2.20089480 27.29860290 T c 4 0.75673025 1.17408891 -0.03403775 0.70086169 -0.10409861 0.08045626
84
+ O 11.33123591 8.92307750 27.56800797 T c 4 1.00895604 0.86671727 -1.52354142 1.09019780 -0.51021183 -0.80164504
85
+ O 15.37814373 2.10728346 27.24161408 T c 4 -2.25674556 0.44248688 -1.29783410 -0.61577737 1.99647391 0.30707645
86
+ O 19.11914882 8.79627772 27.42825030 T c 4 1.06035315 -0.29292118 -0.34480484 -0.10820087 0.38997012 -0.55784518
87
+ O 7.57732900 4.38968986 28.85643663 T c 4 0.52765096 -0.50508108 1.50019791 0.61771113 0.79227459 0.35844883
88
+ O 11.62352703 11.09410609 29.08494220 T c 4 -0.35031630 -0.39314157 -1.53502347 -0.70949811 -0.72353065 0.64588952
89
+ O 15.12952411 4.62810922 28.89554372 T c 4 -1.04434450 0.37335442 -1.01262039 1.28119266 -1.60697544 0.32487583
90
+ O 19.21707952 11.06377430 29.00279063 T c 4 -0.10263990 -0.73625528 -0.58027160 -0.22692659 1.06333053 -0.32046872
91
+ O 5.68364228 5.56044381 27.33577499 T c 4 0.19372008 0.15574016 -1.35879641 -0.15707751 -0.18149236 -0.47435293
92
+ O 9.57977328 12.12978765 27.48101990 T c 4 -1.36614643 -0.40453001 -0.00899359 0.41001120 0.02913752 -0.32195336
93
+ O 13.46405306 5.68032239 27.28279360 T c 4 -0.22287288 -0.97947866 -0.67322860 -1.09555626 -0.43009153 -0.16677129
94
+ O 17.28626388 12.12511939 27.40913273 T c 4 0.23005526 1.91989812 -1.67807238 -0.41398588 0.18095385 -0.41027844
95
+ O 3.93169983 4.47919462 29.05029582 T c 4 0.06699144 -0.95575098 0.27673276 -1.46566176 0.20717540 -0.34252107
96
+ O 7.67843486 10.93111748 29.00033504 T c 4 1.51079085 1.03431036 -0.39363113 -0.18940225 0.58313304 0.43738446
97
+ O 11.53108783 4.63756548 28.85958224 T c 4 0.27344472 0.25086892 0.68464935 -0.01681162 -0.17710130 0.52456528
98
+ O 15.37292566 11.03682204 28.95718789 T c 4 0.16345701 -0.68036444 -0.98664472 -0.51236457 0.05403928 0.49439541
99
+ O 9.53020435 5.52817731 27.23889306 T c 4 -0.38504764 0.98891020 0.03766262 0.15957431 0.41078889 0.79256612
100
+ O 13.37079149 12.15482317 27.43596591 T c 4 -0.11500544 -0.11674679 -0.83068611 0.29764110 0.03931106 -0.26539811
101
+ O 17.11527873 5.61231615 27.15834607 T c 4 -0.65839554 0.94973179 0.46213083 0.58416724 -0.87078607 1.50366402
102
+ O 21.08464898 12.18519749 27.40072914 T c 4 -0.67306164 -1.06868452 -0.04683913 -0.12709658 0.22530216 -0.10756307
103
+ O 1.85605472 1.29638177 28.77703911 T c 4 0.29540652 -0.32688210 0.28521131 1.06729901 -0.10212753 1.37913644
104
+ O 5.71424756 7.58048375 28.93487770 T c 4 -0.05448911 -0.85445148 -0.31240876 0.07558000 0.56627536 0.69929975
105
+ O 9.64244813 1.04484986 28.87825772 T c 4 0.29905139 0.37729562 0.65802804 -0.80496323 0.55527961 0.61755699
106
+ O 13.34318878 7.84336307 29.08545647 T c 4 0.23956810 -1.48505358 2.23630567 -0.38038787 0.25103298 -0.07218637
107
+ O 3.77258539 2.23650858 27.31753101 T c 4 0.17841972 -0.96160908 0.76086550 -0.36991760 0.24938995 -0.03268042
108
+ O 7.68119807 8.80282294 27.38816342 T c 4 -0.29684749 -0.32999935 0.13165518 -0.37182128 0.38521302 -0.44097808
109
+ O 11.52169217 2.30317670 27.35945534 T c 4 0.18116327 -0.47784780 -0.02248687 0.13203900 -0.19142212 0.13126698
110
+ O 15.20330350 8.92185508 27.31817127 T c 4 0.98647985 -0.03514029 -0.19923829 0.33529839 -0.27822378 0.15750077
111
+ O 5.71418965 1.29524357 28.80268265 T c 4 0.40368423 -0.52041157 1.07704860 -0.14881562 -1.73501563 1.27435803
112
+ O 9.34963356 7.75653208 29.05270322 T c 4 0.54342186 0.05972196 -0.26160545 1.04130721 -0.16288704 0.41059798
113
+ O 13.58134999 1.25544192 29.06866339 T c 4 -2.88072665 -0.53356048 -0.33273716 -0.65172631 -0.05276069 -1.37181175
114
+ O 17.16402714 7.71507630 28.97003211 T c 4 0.42009442 -0.75191378 0.65636242 -0.45672283 0.41058674 -0.60587960
115
+ O 3.72515705 -0.03065497 30.50534737 T c 4 -1.52757452 0.73759346 1.69292767 0.08961767 0.13964877 0.10774296
116
+ O 7.64699324 6.72435489 30.88841081 T c 4 -0.70106122 -0.09527244 0.86618532 0.34295571 -0.43579268 -0.61006153
117
+ O 11.65581787 0.12748617 30.51704122 T c 4 0.03153982 0.23583437 0.42718649 -0.61646914 -0.92244428 -0.88293684
118
+ O 15.22545407 6.70685690 30.39107533 T c 4 -0.22709592 0.64828824 -0.86403143 -0.25290474 -0.55030864 0.76427591
119
+ O 3.65604092 2.19394810 32.03133742 T c 4 0.78197989 1.43838512 0.51039250 0.31282613 0.68132401 0.13451591
120
+ O 7.54648828 9.05999417 32.27670398 T c 4 -1.19013884 0.86028424 -0.13594857 0.36567006 -0.04318500 -0.44093874
121
+ O 11.39118375 2.19506988 31.96436082 T c 4 -0.63670074 -0.13272726 -0.58437870 0.00849756 0.45179150 0.46514258
122
+ O 15.48013119 8.59186777 32.18804196 T c 4 0.84301767 0.40857989 -0.40002643 -1.69988012 0.81445187 -0.06998675
123
+ O 1.95108322 3.49576103 30.51055242 T c 4 0.80523248 0.05913891 -0.00870251 -1.08969533 0.00173382 -0.36458862
124
+ O 5.56337981 9.83634335 30.42899743 T c 4 -0.96147550 2.44122163 -1.02187518 0.55777848 0.38137430 1.09997642
125
+ O 9.49639344 3.39405145 30.51613511 T c 4 0.28660276 1.32004281 -0.69830194 0.25533038 -0.04290067 -0.75104672
126
+ O 13.51484171 10.20380014 30.83276364 T c 4 0.20387309 -0.50063529 -0.97209133 -0.17363429 -0.60433769 -0.44705245
127
+ O 7.68308018 2.11844334 32.05200896 T c 4 -0.02255443 -0.69761706 0.63311404 0.06960965 -0.00026546 -0.48811007
128
+ O 11.62687141 8.87710289 32.22211884 T c 4 0.06985516 -0.51985091 0.85530979 -0.53086323 0.46213672 -0.01517265
129
+ O 15.23516571 2.26178723 32.22460384 T c 4 -0.12384119 -0.74782911 -0.49731167 0.61531782 0.33177939 -0.85429066
130
+ O 19.20143382 8.80065380 32.54965756 T c 4 0.01119861 -0.45101509 -1.53889878 -0.20147046 0.05423594 -0.16274598
131
+ O 5.77784656 3.38559109 30.53307636 T c 4 0.20147156 0.06882145 0.80515744 -0.48793596 0.28984269 0.98986799
132
+ O 9.48342705 9.90774001 30.67073107 T c 4 0.21393592 -1.45507589 -2.34930412 1.42911923 0.86099833 -0.00414525
133
+ O 13.31741319 3.28229655 30.52530372 T c 4 1.94952976 -0.12720966 0.16258888 0.66364014 1.04276061 -0.49214122
134
+ O 17.43203943 10.07989884 30.52772018 T c 4 1.86856639 -1.18814814 -0.13324978 -1.23159158 -0.58258009 0.59895384
135
+ O 9.66922671 5.38652757 32.18460818 T c 4 0.15311658 1.85883461 0.73246245 0.03278444 0.74158669 0.14689367
136
+ O 13.16171549 12.40063460 32.49626486 T c 4 0.61660385 -0.45971664 0.11800356 -0.25197503 -0.03107864 -1.14573848
137
+ O 16.89960214 5.63372594 32.42896357 T c 4 -1.01080200 -0.31321482 0.65060985 0.28382051 -0.61014652 -1.60726380
138
+ O 21.10621236 12.29651311 32.22293182 T c 4 -0.77268361 1.89144992 1.19225093 0.17396215 -0.50246865 -0.77004188
139
+ O 0.12182492 0.04003677 30.29894433 T c 4 0.02783544 -0.19537432 -0.14266471 -0.14921854 -0.16368924 1.93922162
140
+ O 3.68935162 6.74205801 30.51365443 T c 4 1.23217917 0.43245649 0.21677229 -0.10234358 -0.58435583 0.43825018
141
+ O 7.45932363 -0.10039910 30.56702282 T c 4 1.45677282 -0.41341089 -0.24406972 0.42784888 0.12822016 -0.13322528
142
+ O 11.30622300 6.79471649 30.61309795 T c 4 -1.68128975 0.30752445 0.90288155 0.92017472 -0.15645801 -0.42767650
143
+ O 5.48164555 5.73981879 32.15157223 T c 4 0.47456300 0.55112139 -0.22049619 -0.13542214 -0.86786020 0.15398778
144
+ O 9.33189335 12.43861560 32.22963221 T c 4 -0.04638344 1.52968146 0.90880062 0.51262480 -0.89480525 -0.03974569
145
+ O 13.34245782 5.45974124 31.98138919 T c 4 0.68439602 0.48270447 0.96816444 0.35309601 0.88996512 0.51945221
146
+ O 17.44019569 12.31123464 32.00536299 T c 4 -0.95512662 -0.04261391 -0.43523860 -0.85299242 -0.11301419 0.24895029
147
+ C 14.05745746 16.79562094 34.32661462 T 0 0 -0.50487046 -0.95103964 0.32547325 -0.67731750 0.91030282 3.08974528
148
+ O 13.37190466 15.82236383 33.95896186 T 0 0 -1.74701550 0.41249475 -0.94273121 -0.47899571 -0.92565799 -1.30068088
149
+ O 14.98002473 17.44762484 33.74997822 T 0 0 -0.08073044 0.95737195 -0.32466573 0.77568728 0.34308031 -1.29938459
150
+ H 13.03620969 12.32675598 33.43403158 T 0 0 -0.15446142 -0.03611089 0.49469974 0.27350393 -0.05484693 1.39105761
151
+ C 13.81378640 17.34209659 35.76549676 T 0 0 -0.11118435 -0.51203890 -0.11141292 1.82378972 1.39028895 -0.09585817
152
+ H 14.31887615 18.44068971 35.83603341 T 0 0 0.05409345 -0.52640358 0.32925524 -1.42498541 -2.06555200 0.00095098
153
+ H 12.82579838 17.18568335 36.20238470 T 0 0 -0.24501674 -0.11477000 -0.19596736 -0.76062429 0.46658751 -0.45161334
154
+ H 14.40228342 16.70520309 36.44501490 T 0 0 0.33425451 -0.05424220 -0.15970764 0.61619854 -0.15783067 0.00120104
155
+ C 16.12872901 10.48140517 34.68230854 T 0 0 1.24057171 -1.24707125 -0.26285615 -0.78456163 -2.73679781 2.78734517
156
+ O 17.17689113 9.86886732 34.35033441 T 0 0 -0.27103760 -0.83810651 1.40430208 0.68616486 0.65530950 0.50545597
157
+ O 15.23173294 10.80412470 33.87579320 T 0 0 -0.68519039 -1.79743235 -0.70166230 -1.72756469 1.94892240 -2.51842332
158
+ H 18.69021173 8.84254572 33.38843422 T 0 0 -0.51036859 -0.21669568 -0.18722772 0.18492943 0.31008351 0.02772547
159
+ C 15.61127748 10.50770542 36.22722243 T 0 0 1.78557491 -0.43882871 0.27604477 2.56253910 -2.57282710 0.86521864
160
+ H 16.42683663 9.83736837 36.83657297 T 0 0 0.41682968 0.32617569 -0.05053425 -1.47350347 1.04998231 -1.14218831
161
+ H 15.82326968 11.47701268 36.63425311 T 0 0 0.08991206 0.37935766 0.06186800 -0.15348281 1.29452956 0.35601735
162
+ H 14.58039878 10.11598385 36.62663187 T 0 0 -0.13245049 -0.15230444 0.28885154 1.12842155 0.64518088 -1.52049983