/usr/share/gdis/models/gibb_opt_bulk.arc is in gdis-data 0.90-5.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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1222 | !BIOSYM archive 2
PBC=ON
gibbsite fit -14175.988391
!DATE
PBC 8.6840 5.0780 9.7360 90.0000 94.5400 90.0000
Al 0.689162476 2.688801000 9.683128970 CORE 1 al Al 3.0000 1
Al 2.496857083 0.149801000 4.875048293 CORE 2 al Al 3.0000 2
Al 7.224183897 2.389199000 0.022322538 CORE 3 al Al 3.0000 3
Al 5.416489290 4.928199000 4.830403216 CORE 4 al Al 3.0000 4
Al 2.135125541 0.119840800 9.682158425 CORE 5 al Al 3.0000 5
Al 1.050894018 2.658840800 4.876018838 CORE 6 al Al 3.0000 6
Al 5.778220831 4.958159200 0.023293084 CORE 7 al Al 3.0000 7
Al 6.862452355 2.419159200 4.829432671 CORE 8 al Al 3.0000 8
O1 0.860157852 1.108527400 8.623293665 CORE 9 o O 0.9480 9
O1 2.325861707 3.647527400 5.934883598 CORE 10 o O 0.9480 10
O1 7.053188521 3.969472600 1.082157843 CORE 11 o O 0.9480 11
O1 5.587484666 1.430472600 3.770567911 CORE 12 o O 0.9480 12
O1 5.119517039 3.330152400 8.712583819 CORE 13 o O 0.9480 13
O1 6.750502520 0.791152400 5.845593444 CORE 14 o O 0.9480 14
O1 2.793829334 1.747847600 0.992867689 CORE 15 o O 0.9480 15
O1 1.162843852 4.286847600 3.859858065 CORE 16 o O 0.9480 16
O1 3.637908211 0.667757000 8.692202371 CORE 17 o O 0.9480 17
O1 -0.451888652 3.206757000 5.865974892 CORE 18 o O 0.9480 18
O1 4.275438161 4.410243000 1.013249138 CORE 19 o O 0.9480 19
O1 8.365235025 1.871243000 3.839476617 CORE 20 o O 0.9480 20
O1 7.817630180 3.195585400 8.668909288 CORE 21 o O 0.9480 21
O1 4.052389379 0.656585400 5.889267975 CORE 22 o O 0.9480 22
O1 0.095716193 1.882414600 1.036542221 CORE 23 o O 0.9480 23
O1 3.860956994 4.421414600 3.816183533 CORE 24 o O 0.9480 24
O1 1.890435534 3.644988400 8.684438010 CORE 25 o O 0.9480 25
O1 1.295584025 1.105988400 5.873739253 CORE 26 o O 0.9480 26
O1 6.022910838 1.433011600 1.021013499 CORE 27 o O 0.9480 27
O1 6.617762348 3.972011600 3.831712256 CORE 28 o O 0.9480 28
O1 6.423237316 0.757129800 8.720348181 CORE 29 o O 0.9480 29
O1 5.446782243 3.296129800 5.837829082 CORE 30 o O 0.9480 30
O1 1.490109057 4.320870200 0.985103328 CORE 31 o O 0.9480 31
O1 2.466564129 1.781870200 3.867622426 CORE 32 o O 0.9480 32
H1 -0.002965646 0.693395822 8.487067948 CORE 33 h H 0.4180 33
H1 3.188985204 3.232395822 6.071109315 CORE 34 h H 0.4180 34
H1 7.916312018 4.384604178 1.218383561 CORE 35 h H 0.4180 35
H1 4.724361168 1.845604178 3.634342194 CORE 36 h H 0.4180 36
H1 4.298534121 2.803223574 8.710584496 CORE 37 h H 0.4180 37
H1 7.571485438 0.264223574 5.847592767 CORE 38 h H 0.4180 38
H1 3.614812251 2.274776426 0.994867012 CORE 39 h H 0.4180 39
H1 0.341860935 4.813776426 3.857858742 CORE 40 h H 0.4180 40
H1 3.679924987 0.563505660 7.720453744 CORE 41 h H 0.4180 41
H1 -0.493905428 3.102505660 6.837723519 CORE 42 h H 0.4180 42
H1 4.233421385 4.514494340 1.984997764 CORE 43 h H 0.4180 43
H1 8.407251801 1.975494340 2.867727990 CORE 44 h H 0.4180 44
H1 7.576333314 4.137275110 8.608143456 CORE 45 h H 0.4180 45
H1 4.293686244 1.598275110 5.950033807 CORE 46 h H 0.4180 46
H1 0.337013058 0.940724890 1.097308053 CORE 47 h H 0.4180 47
H1 3.619660128 3.479724890 3.755417701 CORE 48 h H 0.4180 48
H1 1.956490221 3.639646344 7.706885523 CORE 49 h H 0.4180 49
H1 1.229529338 1.100646344 6.851291740 CORE 50 h H 0.4180 50
H1 5.956856152 1.438353656 1.998565986 CORE 51 h H 0.4180 51
H1 6.683817035 3.977353656 2.854159769 CORE 52 h H 0.4180 52
H1 6.383844013 0.819137258 7.740476091 CORE 53 h H 0.4180 53
H1 5.486175546 3.358137258 6.817701172 CORE 54 h H 0.4180 54
H1 1.529502360 4.258862742 1.964975418 CORE 55 h H 0.4180 55
H1 2.427170826 1.719862742 2.887750336 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14175.988391
!DATE
PBC 8.6840 5.0780 9.7360 90.0000 94.5400 90.0000
Al 0.689162476 2.688801000 9.683128970 CORE 1 al Al 3.0000 1
Al 2.496857083 0.149801000 4.875048293 CORE 2 al Al 3.0000 2
Al 7.224183897 2.389199000 0.022322538 CORE 3 al Al 3.0000 3
Al 5.416489290 4.928199000 4.830403216 CORE 4 al Al 3.0000 4
Al 2.135125541 0.119840800 9.682158425 CORE 5 al Al 3.0000 5
Al 1.050894018 2.658840800 4.876018838 CORE 6 al Al 3.0000 6
Al 5.778220831 4.958159200 0.023293084 CORE 7 al Al 3.0000 7
Al 6.862452355 2.419159200 4.829432671 CORE 8 al Al 3.0000 8
O1 0.860157852 1.108527400 8.623293665 CORE 9 o O 0.9480 9
O1 2.325861707 3.647527400 5.934883598 CORE 10 o O 0.9480 10
O1 7.053188521 3.969472600 1.082157843 CORE 11 o O 0.9480 11
O1 5.587484666 1.430472600 3.770567911 CORE 12 o O 0.9480 12
O1 5.119517039 3.330152400 8.712583819 CORE 13 o O 0.9480 13
O1 6.750502520 0.791152400 5.845593444 CORE 14 o O 0.9480 14
O1 2.793829334 1.747847600 0.992867689 CORE 15 o O 0.9480 15
O1 1.162843852 4.286847600 3.859858065 CORE 16 o O 0.9480 16
O1 3.637908211 0.667757000 8.692202371 CORE 17 o O 0.9480 17
O1 -0.451888652 3.206757000 5.865974892 CORE 18 o O 0.9480 18
O1 4.275438161 4.410243000 1.013249138 CORE 19 o O 0.9480 19
O1 8.365235025 1.871243000 3.839476617 CORE 20 o O 0.9480 20
O1 7.817630180 3.195585400 8.668909288 CORE 21 o O 0.9480 21
O1 4.052389379 0.656585400 5.889267975 CORE 22 o O 0.9480 22
O1 0.095716193 1.882414600 1.036542221 CORE 23 o O 0.9480 23
O1 3.860956994 4.421414600 3.816183533 CORE 24 o O 0.9480 24
O1 1.890435534 3.644988400 8.684438010 CORE 25 o O 0.9480 25
O1 1.295584025 1.105988400 5.873739253 CORE 26 o O 0.9480 26
O1 6.022910838 1.433011600 1.021013499 CORE 27 o O 0.9480 27
O1 6.617762348 3.972011600 3.831712256 CORE 28 o O 0.9480 28
O1 6.423237316 0.757129800 8.720348181 CORE 29 o O 0.9480 29
O1 5.446782243 3.296129800 5.837829082 CORE 30 o O 0.9480 30
O1 1.490109057 4.320870200 0.985103328 CORE 31 o O 0.9480 31
O1 2.466564129 1.781870200 3.867622426 CORE 32 o O 0.9480 32
H1 -0.002965646 0.693395822 8.487067948 CORE 33 h H 0.4180 33
H1 3.188985204 3.232395822 6.071109315 CORE 34 h H 0.4180 34
H1 7.916312018 4.384604178 1.218383561 CORE 35 h H 0.4180 35
H1 4.724361168 1.845604178 3.634342194 CORE 36 h H 0.4180 36
H1 4.298534121 2.803223574 8.710584496 CORE 37 h H 0.4180 37
H1 7.571485438 0.264223574 5.847592767 CORE 38 h H 0.4180 38
H1 3.614812251 2.274776426 0.994867012 CORE 39 h H 0.4180 39
H1 0.341860935 4.813776426 3.857858742 CORE 40 h H 0.4180 40
H1 3.679924987 0.563505660 7.720453744 CORE 41 h H 0.4180 41
H1 -0.493905428 3.102505660 6.837723519 CORE 42 h H 0.4180 42
H1 4.233421385 4.514494340 1.984997764 CORE 43 h H 0.4180 43
H1 8.407251801 1.975494340 2.867727990 CORE 44 h H 0.4180 44
H1 7.576333314 4.137275110 8.608143456 CORE 45 h H 0.4180 45
H1 4.293686244 1.598275110 5.950033807 CORE 46 h H 0.4180 46
H1 0.337013058 0.940724890 1.097308053 CORE 47 h H 0.4180 47
H1 3.619660128 3.479724890 3.755417701 CORE 48 h H 0.4180 48
H1 1.956490221 3.639646344 7.706885523 CORE 49 h H 0.4180 49
H1 1.229529338 1.100646344 6.851291740 CORE 50 h H 0.4180 50
H1 5.956856152 1.438353656 1.998565986 CORE 51 h H 0.4180 51
H1 6.683817035 3.977353656 2.854159769 CORE 52 h H 0.4180 52
H1 6.383844013 0.819137258 7.740476091 CORE 53 h H 0.4180 53
H1 5.486175546 3.358137258 6.817701172 CORE 54 h H 0.4180 54
H1 1.529502360 4.258862742 1.964975418 CORE 55 h H 0.4180 55
H1 2.427170826 1.719862742 2.887750336 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14634.562124
!DATE
PBC 8.8268 5.1607 9.7067 90.0000 94.3094 90.0000
Al 0.755170974 2.735964316 9.655322418 CORE 1 al Al 3.0000 1
Al 2.564152551 0.155616994 4.863591495 CORE 2 al Al 3.0000 2
Al 7.342257682 2.424730328 0.023953524 CORE 3 al Al 3.0000 3
Al 5.533276106 5.005077650 4.815684447 CORE 4 al Al 3.0000 4
Al 2.222517978 0.131387657 9.658155564 CORE 5 al Al 3.0000 5
Al 1.096805547 2.711734979 4.860758350 CORE 6 al Al 3.0000 6
Al 5.874910679 5.029306987 0.021120379 CORE 7 al Al 3.0000 7
Al 7.000623109 2.448959665 4.818517593 CORE 8 al Al 3.0000 8
O1 0.907276665 1.114084948 8.562364867 CORE 9 o O 0.9480 9
O1 2.412046860 3.694432270 5.956549047 CORE 10 o O 0.9480 10
O1 7.190151992 4.046609696 1.116911075 CORE 11 o O 0.9480 11
O1 5.685381796 1.466262374 3.722726896 CORE 12 o O 0.9480 12
O1 5.231387648 3.368686248 8.655429465 CORE 13 o O 0.9480 13
O1 6.914755337 0.788338926 5.863484448 CORE 14 o O 0.9480 14
O1 2.866041009 1.792008396 1.023846477 CORE 15 o O 0.9480 15
O1 1.182673320 4.372355718 3.815791494 CORE 16 o O 0.9480 16
O1 3.751190440 0.704731866 8.635947172 CORE 17 o O 0.9480 17
O1 -0.431866915 3.285079188 5.882966741 CORE 18 o O 0.9480 18
O1 4.346238216 4.455962778 1.043328770 CORE 19 o O 0.9480 19
O1 8.529295572 1.875615456 3.796309201 CORE 20 o O 0.9480 20
O1 7.992085922 3.269934360 8.607530684 CORE 21 o O 0.9480 21
O1 4.154057063 0.689587038 5.911383230 CORE 22 o O 0.9480 22
O1 0.105342735 1.890760284 1.071745259 CORE 23 o O 0.9480 23
O1 3.943371594 4.471107606 3.767892713 CORE 24 o O 0.9480 24
O1 1.996663920 3.693864694 8.624642219 CORE 25 o O 0.9480 25
O1 1.322659605 1.113517372 5.894271694 CORE 26 o O 0.9480 26
O1 6.100764737 1.466829949 1.054633723 CORE 27 o O 0.9480 27
O1 6.774769051 4.047177271 3.785004248 CORE 28 o O 0.9480 28
O1 6.599884629 0.758543955 8.664043489 CORE 29 o O 0.9480 29
O1 5.546258356 3.338891276 5.854870424 CORE 30 o O 0.9480 30
O1 1.497544027 4.402150689 1.015232453 CORE 31 o O 0.9480 31
O1 2.551170301 1.821803367 3.824405518 CORE 32 o O 0.9480 32
H1 0.065341653 0.675248095 7.989911624 CORE 33 h H 0.4180 33
H1 3.253981872 3.255595417 6.529002289 CORE 34 h H 0.4180 34
H1 8.032087004 4.485446549 1.689364318 CORE 35 h H 0.4180 35
H1 4.843446784 1.905099227 3.150273653 CORE 36 h H 0.4180 36
H1 4.429124822 2.828288992 8.294609366 CORE 37 h H 0.4180 37
H1 7.717018163 0.247941670 6.224304548 CORE 38 h H 0.4180 38
H1 3.668303834 2.332405652 1.384666576 CORE 39 h H 0.4180 39
H1 0.380410494 4.912752974 3.454971395 CORE 40 h H 0.4180 40
H1 3.797609733 0.811322774 7.686731778 CORE 41 h H 0.4180 41
H1 -0.478286208 3.391670096 6.832182135 CORE 42 h H 0.4180 42
H1 4.299818923 4.349371870 1.992544164 CORE 43 h H 0.4180 43
H1 8.575714865 1.769024548 2.847093807 CORE 44 h H 0.4180 44
H1 7.775343209 4.218724392 8.200741978 CORE 45 h H 0.4180 45
H1 4.370799776 1.638377070 6.318171936 CORE 46 h H 0.4180 46
H1 0.322085448 0.941970252 1.478533965 CORE 47 h H 0.4180 47
H1 3.726628880 3.522317574 3.361104006 CORE 48 h H 0.4180 48
H1 2.191566545 3.622300583 7.674068341 CORE 49 h H 0.4180 49
H1 1.127756980 1.041953261 6.844845572 CORE 50 h H 0.4180 50
H1 5.905862112 1.538394061 2.005207601 CORE 51 h H 0.4180 51
H1 6.969671676 4.118741383 2.834430370 CORE 52 h H 0.4180 52
H1 6.689487563 0.773864099 7.707654662 CORE 53 h H 0.4180 53
H1 5.456655422 3.354211421 6.811259251 CORE 54 h H 0.4180 54
H1 1.407941093 4.386830545 1.971621280 CORE 55 h H 0.4180 55
H1 2.640773235 1.806483223 2.868016691 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14752.136220
!DATE
PBC 8.7543 5.0808 9.8653 90.0000 101.7970 90.0000
Al -0.573743607 2.841531385 9.653134235 CORE 1 al Al 3.0000 1
Al 1.925527985 0.301137983 4.832228118 CORE 2 al Al 3.0000 2
Al 7.311118700 2.239255420 0.003774001 CORE 3 al Al 3.0000 3
Al 4.811847108 4.779648822 4.824680117 CORE 4 al Al 3.0000 4
Al 2.920131791 0.238928517 0.017842368 CORE 5 al Al 3.0000 5
Al 0.448555756 2.779321919 4.810611749 CORE 6 al Al 3.0000 6
Al 3.817243303 4.841858287 9.639065867 CORE 7 al Al 3.0000 7
Al 6.288819337 2.301464885 4.846296486 CORE 8 al Al 3.0000 8
O1 -0.507045321 1.159831012 8.623918390 CORE 9 o O 0.9480 9
O1 1.858829699 3.700224414 5.861443963 CORE 10 o O 0.9480 10
O1 7.244420414 3.920955792 1.032989846 CORE 11 o O 0.9480 11
O1 4.878545395 1.380562390 3.795464272 CORE 12 o O 0.9480 12
O1 3.709876325 3.079306128 8.740344627 CORE 13 o O 0.9480 13
O1 6.396186315 0.538912725 5.745017725 CORE 14 o O 0.9480 14
O1 3.027498768 2.001480677 0.916563608 CORE 15 o O 0.9480 15
O1 0.341188778 4.541874079 3.911890510 CORE 16 o O 0.9480 16
O1 2.455222785 0.559120723 8.471888290 CORE 17 o O 0.9480 17
O1 -1.103438407 3.099514125 6.013474063 CORE 18 o O 0.9480 18
O1 4.282152308 4.521666081 1.185019945 CORE 19 o O 0.9480 19
O1 7.840813501 1.981272679 3.643434172 CORE 20 o O 0.9480 20
O1 6.557243135 3.426801348 8.692598723 CORE 21 o O 0.9480 21
O1 3.548819505 0.886407946 5.792763630 CORE 22 o O 0.9480 22
O1 0.180131958 1.653985456 0.964309512 CORE 23 o O 0.9480 23
O1 3.188555589 4.194378858 3.864144606 CORE 24 o O 0.9480 24
O1 0.607134056 3.803851979 8.479948150 CORE 25 o O 0.9480 25
O1 0.744650322 1.263458577 6.005414203 CORE 26 o O 0.9480 26
O1 6.130241037 1.276934825 1.176960086 CORE 27 o O 0.9480 27
O1 5.992724771 3.817328228 3.651494032 CORE 28 o O 0.9480 28
O1 5.103169540 0.741892309 8.360475874 CORE 29 o O 0.9480 29
O1 5.002893101 3.282285711 6.124886479 CORE 30 o O 0.9480 30
O1 1.634205554 4.338894496 1.296432361 CORE 31 o O 0.9480 31
O1 1.734481993 1.798501094 3.532021756 CORE 32 o O 0.9480 32
H1 -1.243802806 0.840054120 8.072263107 CORE 33 h H 0.4180 33
H1 2.595587184 3.380447522 6.413099246 CORE 34 h H 0.4180 34
H1 7.981177899 4.240732685 1.584645128 CORE 35 h H 0.4180 35
H1 4.141787909 1.700339283 3.243808990 CORE 36 h H 0.4180 36
H1 2.887378524 2.540470759 8.474174010 CORE 37 h H 0.4180 37
H1 7.218684116 0.000077357 6.011188343 CORE 38 h H 0.4180 38
H1 3.849996570 2.540316046 1.182734226 CORE 39 h H 0.4180 39
H1 -0.481309023 5.080709448 3.645719892 CORE 40 h H 0.4180 40
H1 2.557603870 0.883238558 7.532918527 CORE 41 h H 0.4180 41
H1 -1.205819491 3.423631960 6.952443826 CORE 42 h H 0.4180 42
H1 4.179771224 4.197548247 2.123989708 CORE 43 h H 0.4180 43
H1 7.943194585 1.657154845 2.704464409 CORE 44 h H 0.4180 44
H1 6.261003782 4.327002148 8.346462703 CORE 45 h H 0.4180 45
H1 3.845058858 1.786608746 6.138899650 CORE 46 h H 0.4180 46
H1 0.476371311 0.753784656 1.310445533 CORE 47 h H 0.4180 47
H1 2.892316235 3.294178058 3.518008585 CORE 48 h H 0.4180 48
H1 1.183926487 3.572943856 7.615705171 CORE 49 h H 0.4180 49
H1 0.167857891 1.032550454 6.869657182 CORE 50 h H 0.4180 50
H1 5.553448606 1.507842948 2.041203065 CORE 51 h H 0.4180 51
H1 6.569517203 4.048236351 2.787251053 CORE 52 h H 0.4180 52
H1 5.232843392 0.715274177 7.384128944 CORE 53 h H 0.4180 53
H1 4.873219248 3.255667579 7.101233409 CORE 54 h H 0.4180 54
H1 1.504531702 4.365512628 2.272779292 CORE 55 h H 0.4180 55
H1 1.864155845 1.825119225 2.555674826 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14779.824204
!DATE
PBC 8.7697 5.0287 9.8772 90.0000 99.4464 90.0000
Al -0.172952065 2.758713871 9.707733433 CORE 1 al Al 3.0000 1
Al 2.126172617 0.244349540 4.907197577 CORE 2 al Al 3.0000 2
Al 7.321591746 2.270014791 0.035553907 CORE 3 al Al 3.0000 3
Al 5.022467063 4.784379122 4.836089763 CORE 4 al Al 3.0000 4
Al 1.314782184 0.212931209 9.726759154 CORE 5 al Al 3.0000 5
Al 0.638438368 2.727295540 4.888171856 CORE 6 al Al 3.0000 6
Al 5.833857497 4.815797453 0.016528186 CORE 7 al Al 3.0000 7
Al 6.510201313 2.301433122 4.855115484 CORE 8 al Al 3.0000 8
O1 -0.101595467 1.093771190 8.669124957 CORE 9 o O 0.9480 9
O1 2.054816019 3.608135521 5.945806052 CORE 10 o O 0.9480 10
O1 7.250235148 3.934957472 1.074162382 CORE 11 o O 0.9480 11
O1 5.093823662 1.420593141 3.797481288 CORE 12 o O 0.9480 12
O1 4.143172605 3.073325793 8.840683637 CORE 13 o O 0.9480 13
O1 6.579786917 0.558961462 5.774247373 CORE 14 o O 0.9480 14
O1 3.005467076 1.955402869 0.902603703 CORE 15 o O 0.9480 15
O1 0.568852764 4.469767200 3.969039967 CORE 16 o O 0.9480 16
O1 2.846690141 0.509421717 8.525040019 CORE 17 o O 0.9480 17
O1 -0.893469589 3.023786048 6.089890991 CORE 18 o O 0.9480 18
O1 4.301949539 4.519306945 1.218247321 CORE 19 o O 0.9480 19
O1 8.042109270 2.004942614 3.653396349 CORE 20 o O 0.9480 20
O1 6.983705644 3.407499148 8.786934522 CORE 21 o O 0.9480 21
O1 3.739253877 0.893134817 5.827996488 CORE 22 o O 0.9480 22
O1 0.164934036 1.621229514 0.956352818 CORE 23 o O 0.9480 23
O1 3.409385804 4.135593845 3.915290852 CORE 24 o O 0.9480 24
O1 0.928801864 3.767130757 8.473934685 CORE 25 o O 0.9480 25
O1 1.024418688 1.252766426 6.140996325 CORE 26 o O 0.9480 26
O1 6.219837816 1.261597905 1.269352655 CORE 27 o O 0.9480 27
O1 6.124220993 3.775962236 3.602291015 CORE 28 o O 0.9480 28
O1 5.456739104 0.769187999 8.499470858 CORE 29 o O 0.9480 29
O1 5.266220417 3.283552330 6.115460152 CORE 30 o O 0.9480 30
O1 1.691900577 4.259540663 1.243816482 CORE 31 o O 0.9480 31
O1 1.882419264 1.745176332 3.627827188 CORE 32 o O 0.9480 32
H1 -0.858370362 0.700945422 8.161458924 CORE 33 h H 0.4180 33
H1 2.811590914 3.215309753 6.453472086 CORE 34 h H 0.4180 34
H1 8.007010042 4.327783240 1.581828416 CORE 35 h H 0.4180 35
H1 4.337048767 1.813418909 3.289815254 CORE 36 h H 0.4180 36
H1 3.336529201 2.533814834 8.606454092 CORE 37 h H 0.4180 37
H1 7.386430320 0.019450503 6.008476918 CORE 38 h H 0.4180 38
H1 3.812110480 2.494913828 1.136833248 CORE 39 h H 0.4180 39
H1 -0.237790639 5.009278160 3.734810422 CORE 40 h H 0.4180 40
H1 2.962899851 0.678316124 7.537338565 CORE 41 h H 0.4180 41
H1 -1.009679299 3.192680455 7.077592445 CORE 42 h H 0.4180 42
H1 4.185739829 4.350412538 2.205948775 CORE 43 h H 0.4180 43
H1 8.158318980 1.836048207 2.665694895 CORE 44 h H 0.4180 44
H1 6.702729080 4.317586148 8.498806051 CORE 45 h H 0.4180 45
H1 4.020230441 1.803221817 6.116124959 CORE 46 h H 0.4180 46
H1 0.445910601 0.711142514 1.244481289 CORE 47 h H 0.4180 47
H1 3.128409240 3.225506845 3.627162381 CORE 48 h H 0.4180 48
H1 1.357364496 3.610209719 7.602906912 CORE 49 h H 0.4180 49
H1 0.595856057 1.095845388 7.012024098 CORE 50 h H 0.4180 50
H1 5.791275185 1.418518943 2.140380428 CORE 51 h H 0.4180 51
H1 6.552783624 3.932883274 2.731263242 CORE 52 h H 0.4180 52
H1 5.604642726 0.742573381 7.512894142 CORE 53 h H 0.4180 53
H1 5.118316796 3.256937712 7.102036868 CORE 54 h H 0.4180 54
H1 1.543996955 4.286155281 2.230393198 CORE 55 h H 0.4180 55
H1 2.030322885 1.771790950 2.641250472 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14780.633935
!DATE
PBC 8.7705 5.0200 9.9167 90.0000 99.4458 90.0000
Al -0.182177486 2.754412416 9.752412076 CORE 1 al Al 3.0000 1
Al 2.126234260 0.244400395 4.920979139 CORE 2 al Al 3.0000 2
Al 7.325245349 2.265611626 0.029848734 CORE 3 al Al 3.0000 3
Al 5.016833603 4.775623646 4.861281671 CORE 4 al Al 3.0000 4
Al 1.307816334 0.214781918 9.757765110 CORE 5 al Al 3.0000 5
Al 0.636240439 2.724793939 4.915626105 CORE 6 al Al 3.0000 6
Al 5.835251528 4.805242123 0.024495700 CORE 7 al Al 3.0000 7
Al 6.506827424 2.295230102 4.866634705 CORE 8 al Al 3.0000 8
O1 -0.101505777 1.100147702 8.692635528 CORE 9 o O 0.9480 9
O1 2.045562551 3.610159722 5.980755687 CORE 10 o O 0.9480 10
O1 7.244573640 3.919876340 1.089625282 CORE 11 o O 0.9480 11
O1 5.097505312 1.409864319 3.801505123 CORE 12 o O 0.9480 12
O1 4.136482598 3.066299145 8.882260119 CORE 13 o O 0.9480 13
O1 6.578119196 0.556287124 5.791131097 CORE 14 o O 0.9480 14
O1 3.006585265 1.953724897 0.900000692 CORE 15 o O 0.9480 15
O1 0.564948666 4.463736918 3.991129714 CORE 16 o O 0.9480 16
O1 2.845265993 0.498578074 8.553356137 CORE 17 o O 0.9480 17
O1 -0.901209220 3.008590095 6.120035078 CORE 18 o O 0.9480 18
O1 4.297801870 4.521445967 1.228904673 CORE 19 o O 0.9480 19
O1 8.044277083 2.011433946 3.662225732 CORE 20 o O 0.9480 20
O1 6.978363859 3.408324030 8.828640650 CORE 21 o O 0.9480 21
O1 3.736237936 0.898312009 5.844750565 CORE 22 o O 0.9480 22
O1 0.164704004 1.611700012 0.953620160 CORE 23 o O 0.9480 23
O1 3.406829927 4.121712032 3.937510245 CORE 24 o O 0.9480 24
O1 0.914198654 3.758856027 8.514347947 CORE 25 o O 0.9480 25
O1 1.029858119 1.248844007 6.159043269 CORE 26 o O 0.9480 26
O1 6.228869209 1.261168014 1.267912864 CORE 27 o O 0.9480 27
O1 6.113209743 3.771180035 3.623217542 CORE 28 o O 0.9480 28
O1 5.442535831 0.767357321 8.537350712 CORE 29 o O 0.9480 29
O1 5.272065963 3.277369342 6.136040503 CORE 30 o O 0.9480 30
O1 1.700532032 4.252666721 1.244910098 CORE 31 o O 0.9480 31
O1 1.871001900 1.742654700 3.646220307 CORE 32 o O 0.9480 32
H1 -0.832568285 0.749431843 8.123219040 CORE 33 h H 0.4180 33
H1 2.776625058 3.259443864 6.550172175 CORE 34 h H 0.4180 34
H1 7.975636148 4.270592199 1.659041770 CORE 35 h H 0.4180 35
H1 4.366442805 1.760580178 3.232088635 CORE 36 h H 0.4180 36
H1 3.334084272 2.522300376 8.647175300 CORE 37 h H 0.4180 37
H1 7.380517522 0.012288356 6.026215915 CORE 38 h H 0.4180 38
H1 3.808983591 2.497723665 1.135085510 CORE 39 h H 0.4180 39
H1 -0.237449659 5.007735686 3.756044895 CORE 40 h H 0.4180 40
H1 2.970498305 0.659443131 7.573839416 CORE 41 h H 0.4180 41
H1 -1.026441532 3.169455151 7.099551800 CORE 42 h H 0.4180 42
H1 4.172569557 4.360580911 2.208421395 CORE 43 h H 0.4180 43
H1 8.169509395 1.850568890 2.682709010 CORE 44 h H 0.4180 44
H1 6.715115167 4.331018429 8.559915362 CORE 45 h H 0.4180 45
H1 3.999486627 1.821006408 6.113475853 CORE 46 h H 0.4180 46
H1 0.427952695 0.689005613 1.222345448 CORE 47 h H 0.4180 47
H1 3.143581236 3.199017633 3.668784957 CORE 48 h H 0.4180 48
H1 1.333921838 3.596068374 7.636786280 CORE 49 h H 0.4180 49
H1 0.610134935 1.086056353 7.036604935 CORE 50 h H 0.4180 50
H1 5.809146025 1.423955667 2.145474530 CORE 51 h H 0.4180 51
H1 6.532932928 3.933967688 2.745655875 CORE 52 h H 0.4180 52
H1 5.573968618 0.737036631 7.547356088 CORE 53 h H 0.4180 53
H1 5.140633176 3.247048652 7.126035127 CORE 54 h H 0.4180 54
H1 1.569099244 4.282987410 2.234904722 CORE 55 h H 0.4180 55
H1 2.002434687 1.772975390 2.656225683 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14784.055396
!DATE
PBC 8.8340 5.0037 9.8857 90.0000 96.6900 90.0000
Al 0.301551359 2.747849432 9.787755232 CORE 1 al Al 3.0000 1
Al 2.387969967 0.245981994 4.939862529 CORE 2 al Al 3.0000 2
Al 7.380808766 2.255885444 0.030656609 CORE 3 al Al 3.0000 3
Al 5.294390157 4.757752882 4.878549311 CORE 4 al Al 3.0000 4
Al 1.818267699 0.212926107 9.812836942 CORE 5 al Al 3.0000 5
Al 0.871253627 2.714793545 4.914780818 CORE 6 al Al 3.0000 6
Al 5.864092425 4.790808769 0.005574898 CORE 7 al Al 3.0000 7
Al 6.811106498 2.288941331 4.903631022 CORE 8 al Al 3.0000 8
O1 0.397616934 1.086508895 8.747352951 CORE 9 o O 0.9480 9
O1 2.291904393 3.588376333 5.980264810 CORE 10 o O 0.9480 10
O1 7.284743191 3.917225980 1.071058890 CORE 11 o O 0.9480 11
O1 5.390455732 1.415358542 3.838147031 CORE 12 o O 0.9480 12
O1 4.655235872 3.049661161 8.914269580 CORE 13 o O 0.9480 13
O1 6.868304315 0.547793723 5.813348181 CORE 14 o O 0.9480 14
O1 3.027124253 1.954073715 0.904142260 CORE 15 o O 0.9480 15
O1 0.814055810 4.455941153 4.005063660 CORE 16 o O 0.9480 16
O1 3.339765306 0.477446987 8.578329029 CORE 17 o O 0.9480 17
O1 -0.650243980 2.979314425 6.149288732 CORE 18 o O 0.9480 18
O1 4.342594818 4.526287889 1.240082812 CORE 19 o O 0.9480 19
O1 8.332604105 2.024420451 3.669123108 CORE 20 o O 0.9480 20
O1 7.514680066 3.410733003 8.879392543 CORE 21 o O 0.9480 21
O1 4.008860121 0.908865565 5.848225218 CORE 22 o O 0.9480 22
O1 0.167680058 1.593001873 0.939019298 CORE 23 o O 0.9480 23
O1 3.673500004 4.094869311 3.970186622 CORE 24 o O 0.9480 24
O1 1.358840343 3.785213099 8.544758004 CORE 25 o O 0.9480 25
O1 1.330680983 1.283345661 6.182859757 CORE 26 o O 0.9480 26
O1 6.323519781 1.218521777 1.273653836 CORE 27 o O 0.9480 27
O1 6.351679142 3.720389215 3.635552084 CORE 28 o O 0.9480 28
O1 5.952822377 0.767967504 8.559092624 CORE 29 o O 0.9480 29
O1 5.570717809 3.269834941 6.168525136 CORE 30 o O 0.9480 30
O1 1.729537747 4.235767372 1.259319216 CORE 31 o O 0.9480 31
O1 2.111642315 1.733899934 3.649886704 CORE 32 o O 0.9480 32
H1 -0.306523671 0.642052325 8.203922442 CORE 33 h H 0.4180 33
H1 2.996044997 3.143919763 6.523695319 CORE 34 h H 0.4180 34
H1 7.988883795 4.361682551 1.614489399 CORE 35 h H 0.4180 35
H1 4.686315128 1.859815113 3.294716522 CORE 36 h H 0.4180 36
H1 3.854475198 2.508128845 8.660317756 CORE 37 h H 0.4180 37
H1 7.669064989 0.006261407 6.067300005 CORE 38 h H 0.4180 38
H1 3.827884926 2.495606031 1.158094085 CORE 39 h H 0.4180 39
H1 0.013295136 4.997473469 3.751111835 CORE 40 h H 0.4180 40
H1 3.453149826 0.597296714 7.590606785 CORE 41 h H 0.4180 41
H1 -0.763628500 3.099164152 7.137010975 CORE 42 h H 0.4180 42
H1 4.229210299 4.406438162 2.227805055 CORE 43 h H 0.4180 43
H1 8.445988624 1.904570724 2.681400865 CORE 44 h H 0.4180 44
H1 7.226273911 4.330144858 8.624869506 CORE 45 h H 0.4180 45
H1 4.297266276 1.828277420 6.102748255 CORE 46 h H 0.4180 46
H1 0.456086213 0.673590018 1.193542335 CORE 47 h H 0.4180 47
H1 3.385093849 3.175457456 3.715663586 CORE 48 h H 0.4180 48
H1 1.625148366 3.723877366 7.576232543 CORE 49 h H 0.4180 49
H1 1.064372961 1.222009928 7.151385218 CORE 50 h H 0.4180 50
H1 6.057211759 1.279857510 2.242179298 CORE 51 h H 0.4180 51
H1 6.617987164 3.781724948 2.667026622 CORE 52 h H 0.4180 52
H1 6.078081380 0.748816902 7.567178776 CORE 53 h H 0.4180 53
H1 5.445458807 3.250684339 7.160438985 CORE 54 h H 0.4180 54
H1 1.604278745 4.254917974 2.251233065 CORE 55 h H 0.4180 55
H1 2.236901318 1.753050536 2.657972855 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14785.233013
!DATE
PBC 8.7423 5.0246 9.9282 90.0000 98.7039 90.0000
Al -0.057978334 2.753624320 9.787698485 CORE 1 al Al 3.0000 1
Al 2.175527040 0.241308842 4.933100878 CORE 2 al Al 3.0000 2
Al 7.297901296 2.271006635 0.026167757 CORE 3 al Al 3.0000 3
Al 5.064395922 4.783322113 4.880765364 CORE 4 al Al 3.0000 4
Al 1.425143504 0.213943919 9.800579464 CORE 5 al Al 3.0000 5
Al 0.692405202 2.726259397 4.920219898 CORE 6 al Al 3.0000 6
Al 5.814779458 4.810687037 0.013286777 CORE 7 al Al 3.0000 7
Al 6.547517760 2.298371559 4.893646344 CORE 8 al Al 3.0000 8
O1 0.063340586 1.125888446 8.685244765 CORE 9 o O 0.9480 9
O1 2.054208120 3.638203923 6.035554597 CORE 10 o O 0.9480 10
O1 7.176582375 3.898742510 1.128621477 CORE 11 o O 0.9480 11
O1 5.185714842 1.386427032 3.778311644 CORE 12 o O 0.9480 12
O1 4.234926818 3.073249678 8.908140565 CORE 13 o O 0.9480 13
O1 6.624957625 0.560934200 5.812658797 CORE 14 o O 0.9480 14
O1 3.004996144 1.951381278 0.905725676 CORE 15 o O 0.9480 15
O1 0.614965337 4.463696756 4.001207444 CORE 16 o O 0.9480 16
O1 2.950133087 0.489655601 8.582014176 CORE 17 o O 0.9480 17
O1 -0.832584381 3.001971079 6.138785186 CORE 18 o O 0.9480 18
O1 4.289789875 4.534975355 1.231852065 CORE 19 o O 0.9480 19
O1 8.072507343 2.022659877 3.675081055 CORE 20 o O 0.9480 20
O1 7.069585080 3.418770098 8.869628228 CORE 21 o O 0.9480 21
O1 3.790299362 0.906454620 5.851171134 CORE 22 o O 0.9480 22
O1 0.170337881 1.605860858 0.944238013 CORE 23 o O 0.9480 23
O1 3.449623600 4.118176335 3.962695107 CORE 24 o O 0.9480 24
O1 0.970745873 3.808723031 8.532675128 CORE 25 o O 0.9480 25
O1 1.146802833 1.296407553 6.188124234 CORE 26 o O 0.9480 26
O1 6.269177089 1.215907925 1.281191113 CORE 27 o O 0.9480 27
O1 6.093120128 3.728223403 3.625742007 CORE 28 o O 0.9480 28
O1 5.530776043 0.773493108 8.564184658 CORE 29 o O 0.9480 29
O1 5.329108400 3.285808586 6.156614704 CORE 30 o O 0.9480 30
O1 1.709146919 4.251137848 1.249681583 CORE 31 o O 0.9480 31
O1 1.910814562 1.738822370 3.657251538 CORE 32 o O 0.9480 32
H1 -0.613477339 0.774195484 8.048459006 CORE 33 h H 0.4180 33
H1 2.731026045 3.286510962 6.672340356 CORE 34 h H 0.4180 34
H1 7.853400301 4.250435472 1.765407235 CORE 35 h H 0.4180 35
H1 4.508896917 1.738119994 3.141525886 CORE 36 h H 0.4180 36
H1 3.431724624 2.536193293 8.657733278 CORE 37 h H 0.4180 37
H1 7.428159818 0.023877815 6.063066084 CORE 38 h H 0.4180 38
H1 3.808198338 2.488437663 1.156132963 CORE 39 h H 0.4180 39
H1 -0.188236857 5.000753141 3.750800158 CORE 40 h H 0.4180 40
H1 3.087416942 0.633121679 7.604766368 CORE 41 h H 0.4180 41
H1 -0.969868236 3.145437157 7.116032995 CORE 42 h H 0.4180 42
H1 4.152506020 4.391509277 2.209099874 CORE 43 h H 0.4180 43
H1 8.209791198 1.879193799 2.697833247 CORE 44 h H 0.4180 44
H1 6.854365195 4.358438850 8.612070665 CORE 45 h H 0.4180 45
H1 4.005519248 1.846123372 6.108728697 CORE 46 h H 0.4180 46
H1 0.385557767 0.666192106 1.201795576 CORE 47 h H 0.4180 47
H1 3.234403714 3.178507584 3.705137544 CORE 48 h H 0.4180 48
H1 1.217409304 3.782883396 7.552030343 CORE 49 h H 0.4180 49
H1 0.900139402 1.270567919 7.168769019 CORE 50 h H 0.4180 50
H1 6.022513658 1.241747559 2.261835899 CORE 51 h H 0.4180 51
H1 6.339783560 3.754063037 2.645097222 CORE 52 h H 0.4180 52
H1 5.662509563 0.741049857 7.575565331 CORE 53 h H 0.4180 53
H1 5.197374879 3.253365335 7.145234032 CORE 54 h H 0.4180 54
H1 1.577413399 4.283581098 2.238300911 CORE 55 h H 0.4180 55
H1 2.042548082 1.771265621 2.668632210 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14786.383757
!DATE
PBC 8.7906 5.0014 9.8769 90.0000 97.9312 90.0000
Al 0.079678504 2.748259189 9.746580072 CORE 1 al Al 3.0000 1
Al 2.271353812 0.247540817 4.927066157 CORE 2 al Al 3.0000 2
Al 7.348087839 2.253177555 0.035850747 CORE 3 al Al 3.0000 3
Al 5.156412531 4.753895926 4.855364663 CORE 4 al Al 3.0000 4
Al 1.588738018 0.220639232 9.766057165 CORE 5 al Al 3.0000 5
Al 0.762294299 2.721357604 4.907589064 CORE 6 al Al 3.0000 6
Al 5.839028325 4.780797511 0.016373654 CORE 7 al Al 3.0000 7
Al 6.665472044 2.280079139 4.874841755 CORE 8 al Al 3.0000 8
O1 0.237962339 1.132387877 8.640277540 CORE 9 o O 0.9480 9
O1 2.113069978 3.633106249 6.033368689 CORE 10 o O 0.9480 10
O1 7.189804004 3.869048866 1.142153279 CORE 11 o O 0.9480 11
O1 5.314696365 1.368330494 3.749062130 CORE 12 o O 0.9480 12
O1 4.417071669 3.047816982 8.879924218 CORE 13 o O 0.9480 13
O1 6.724577846 0.547098611 5.793722011 CORE 14 o O 0.9480 14
O1 3.010694674 1.953619761 0.902506601 CORE 15 o O 0.9480 15
O1 0.703188497 4.454338132 3.988708809 CORE 16 o O 0.9480 16
O1 3.120509275 0.479887968 8.555743208 CORE 17 o O 0.9480 17
O1 -0.769476958 2.980606339 6.117903021 CORE 18 o O 0.9480 18
O1 4.307257068 4.521548775 1.226687611 CORE 19 o O 0.9480 19
O1 8.197243302 2.020830404 3.664527798 CORE 20 o O 0.9480 20
O1 7.246715937 3.410684145 8.844123496 CORE 21 o O 0.9480 21
O1 3.894933578 0.909965774 5.829522733 CORE 22 o O 0.9480 22
O1 0.181050406 1.590752598 0.938307323 CORE 23 o O 0.9480 23
O1 3.532832765 4.091470970 3.952908086 CORE 24 o O 0.9480 24
O1 1.081155470 3.825445815 8.491594593 CORE 25 o O 0.9480 25
O1 1.269876847 1.324727443 6.182051636 CORE 26 o O 0.9480 26
O1 6.346610873 1.175990928 1.290836227 CORE 27 o O 0.9480 27
O1 6.157889496 3.676709300 3.600379183 CORE 28 o O 0.9480 28
O1 5.697625676 0.769512709 8.536191163 CORE 29 o O 0.9480 29
O1 5.444023839 3.270231080 6.137455066 CORE 30 o O 0.9480 30
O1 1.730140667 4.231924035 1.246239656 CORE 31 o O 0.9480 31
O1 1.983742505 1.731205663 3.644975753 CORE 32 o O 0.9480 32
H1 -0.404374543 0.735135984 7.996911123 CORE 33 h H 0.4180 33
H1 2.755406859 3.235854356 6.676735106 CORE 34 h H 0.4180 34
H1 7.832140886 4.266300759 1.785519697 CORE 35 h H 0.4180 35
H1 4.672359484 1.765582387 3.105695713 CORE 36 h H 0.4180 36
H1 3.639501772 2.480386585 8.608349150 CORE 37 h H 0.4180 37
H1 7.502147743 4.981104957 6.065297079 CORE 38 h H 0.4180 38
H1 3.788264571 2.521050158 1.174081670 CORE 39 h H 0.4180 39
H1 -0.074381399 0.020331786 3.717133740 CORE 40 h H 0.4180 40
H1 3.269522377 0.571606726 7.575500491 CORE 41 h H 0.4180 41
H1 -0.918490060 3.072325098 7.098145738 CORE 42 h H 0.4180 42
H1 4.158243967 4.429830017 2.206930328 CORE 43 h H 0.4180 43
H1 8.346256403 1.929111646 2.684285081 CORE 44 h H 0.4180 44
H1 7.032479517 4.349018320 8.589623493 CORE 45 h H 0.4180 45
H1 4.109169998 1.848299948 6.084022736 CORE 46 h H 0.4180 46
H1 0.395286826 0.652418423 1.192807326 CORE 47 h H 0.4180 47
H1 3.318596345 3.153136795 3.698408084 CORE 48 h H 0.4180 48
H1 1.265226079 3.785765079 7.512267784 CORE 49 h H 0.4180 49
H1 1.085806237 1.285046708 7.161378445 CORE 50 h H 0.4180 50
H1 6.162540264 1.215671664 2.270163035 CORE 51 h H 0.4180 51
H1 6.341960106 3.716390035 2.621052375 CORE 52 h H 0.4180 52
H1 5.833829632 0.737510347 7.549584508 CORE 53 h H 0.4180 53
H1 5.307819883 3.238228718 7.124061721 CORE 54 h H 0.4180 54
H1 1.593936711 4.263926397 2.232846311 CORE 55 h H 0.4180 55
H1 2.119946461 1.763208025 2.658369098 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14786.929105
!DATE
PBC 8.8235 4.9918 9.8574 90.0000 96.8234 90.0000
Al 0.273904488 2.745190819 9.747437792 CORE 1 al Al 3.0000 1
Al 2.381109440 0.249274320 4.933932160 CORE 2 al Al 3.0000 2
Al 7.378425211 2.246642179 0.040142176 CORE 3 al Al 3.0000 3
Al 5.271220259 4.742558678 4.853647808 CORE 4 al Al 3.0000 4
Al 1.796165518 0.222721212 9.778546358 CORE 5 al Al 3.0000 5
Al 0.858848411 2.718637711 4.902823594 CORE 6 al Al 3.0000 6
Al 5.856164181 4.769111787 0.009033610 CORE 7 al Al 3.0000 7
Al 6.793481289 2.273195288 4.884756374 CORE 8 al Al 3.0000 8
O1 0.443776543 1.129227144 8.650776920 CORE 9 o O 0.9480 9
O1 2.211237386 3.625143643 6.030593033 CORE 10 o O 0.9480 10
O1 7.208553156 3.862605854 1.136803048 CORE 11 o O 0.9480 11
O1 5.441092313 1.366689355 3.756986936 CORE 12 o O 0.9480 12
O1 4.631946625 3.034391516 8.885794269 CORE 13 o O 0.9480 13
O1 6.846547924 0.538475017 5.795575683 CORE 14 o O 0.9480 14
O1 3.020383074 1.957441482 0.901785699 CORE 15 o O 0.9480 15
O1 0.805781775 4.453357981 3.992004285 CORE 16 o O 0.9480 16
O1 3.322424698 0.468708314 8.555645291 CORE 17 o O 0.9480 17
O1 -0.667410769 2.964624813 6.125724662 CORE 18 o O 0.9480 18
O1 4.329905002 4.523124685 1.231934678 CORE 19 o O 0.9480 19
O1 8.319740468 2.027208185 3.661855307 CORE 20 o O 0.9480 20
O1 7.467884719 3.409749919 8.854947703 CORE 21 o O 0.9480 21
O1 4.010609830 0.913833420 5.826422249 CORE 22 o O 0.9480 22
O1 0.184444980 1.582083079 0.932632265 CORE 23 o O 0.9480 23
O1 3.641719869 4.077999578 3.961157719 CORE 24 o O 0.9480 24
O1 1.251576227 3.841928212 8.490465629 CORE 25 o O 0.9480 25
O1 1.403437701 1.346011713 6.190904323 CORE 26 o O 0.9480 26
O1 6.400753472 1.149904786 1.297114339 CORE 27 o O 0.9480 27
O1 6.248891998 3.645821285 3.596675645 CORE 28 o O 0.9480 28
O1 5.904466726 0.769864106 8.536541238 CORE 29 o O 0.9480 29
O1 5.574027823 3.265780605 6.144828715 CORE 30 o O 0.9480 30
O1 1.747862973 4.221968892 1.251038731 CORE 31 o O 0.9480 31
O1 2.078301876 1.726052393 3.642751253 CORE 32 o O 0.9480 32
H1 -0.173294674 0.688653891 8.008322377 CORE 33 h H 0.4180 33
H1 2.828308603 3.184570390 6.673047576 CORE 34 h H 0.4180 34
H1 7.825624373 4.303179107 1.779257591 CORE 35 h H 0.4180 35
H1 4.824021096 1.807262608 3.114532393 CORE 36 h H 0.4180 36
H1 3.862031404 2.460082214 8.606054134 CORE 37 h H 0.4180 37
H1 7.616463145 4.955998713 6.075315818 CORE 38 h H 0.4180 38
H1 3.790298296 2.531750784 1.181525834 CORE 39 h H 0.4180 39
H1 0.035866554 0.035834285 3.712264150 CORE 40 h H 0.4180 40
H1 3.464573662 0.538555842 7.571892164 CORE 41 h H 0.4180 41
H1 -0.809559733 3.034472341 7.109477788 CORE 42 h H 0.4180 42
H1 4.187756038 4.453277156 2.215687804 CORE 43 h H 0.4180 43
H1 8.461889432 1.957360657 2.678102180 CORE 44 h H 0.4180 44
H1 7.244397227 4.345686398 8.602720079 CORE 45 h H 0.4180 45
H1 4.234097321 1.849769899 6.078649873 CORE 46 h H 0.4180 46
H1 0.407932472 0.646146600 1.184859889 CORE 47 h H 0.4180 47
H1 3.418232378 3.142063099 3.708930095 CORE 48 h H 0.4180 48
H1 1.379990372 3.861459673 7.493992941 CORE 49 h H 0.4180 49
H1 1.275023557 1.365543174 7.187377011 CORE 50 h H 0.4180 50
H1 6.272339328 1.130373325 2.293587027 CORE 51 h H 0.4180 51
H1 6.377306142 3.626289824 2.600202957 CORE 52 h H 0.4180 52
H1 6.038830995 0.743254775 7.549272455 CORE 53 h H 0.4180 53
H1 5.439663554 3.239171274 7.132097497 CORE 54 h H 0.4180 54
H1 1.613498705 4.248578223 2.238307513 CORE 55 h H 0.4180 55
H1 2.212666145 1.752661724 2.655482471 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14787.539544
!DATE
PBC 8.8058 4.9999 9.8619 90.0000 96.9006 90.0000
Al 0.261204419 2.746089506 9.749273770 CORE 1 al Al 3.0000 1
Al 2.364377570 0.246120910 4.936431805 CORE 2 al Al 3.0000 2
Al 7.359705444 2.253847686 0.041196613 CORE 3 al Al 3.0000 3
Al 5.256532293 4.753816282 4.854038578 CORE 4 al Al 3.0000 4
Al 1.771332549 0.221894504 9.781930586 CORE 5 al Al 3.0000 5
Al 0.854249440 2.721863100 4.903774989 CORE 6 al Al 3.0000 6
Al 5.849577314 4.778042687 0.008539797 CORE 7 al Al 3.0000 7
Al 6.766660423 2.278074091 4.886695394 CORE 8 al Al 3.0000 8
O1 0.432590084 1.137023673 8.643407594 CORE 9 o O 0.9480 9
O1 2.192991904 3.636992269 6.042297982 CORE 10 o O 0.9480 10
O1 7.188319779 3.862913519 1.147062790 CORE 11 o O 0.9480 11
O1 5.427917958 1.362944923 3.748172402 CORE 12 o O 0.9480 12
O1 4.602390122 3.040838001 8.888950994 CORE 13 o O 0.9480 13
O1 6.828974672 0.540869405 5.796754582 CORE 14 o O 0.9480 14
O1 3.018519741 1.959099191 0.901519390 CORE 15 o O 0.9480 15
O1 0.791935191 4.459067787 3.993715802 CORE 16 o O 0.9480 16
O1 3.294388998 0.465881511 8.553860456 CORE 17 o O 0.9480 17
O1 -0.668807009 2.965850107 6.131845119 CORE 18 o O 0.9480 18
O1 4.326520865 4.534055680 1.236609928 CORE 19 o O 0.9480 19
O1 8.289716872 2.034087085 3.658625264 CORE 20 o O 0.9480 20
O1 7.436702339 3.412015728 8.856251614 CORE 21 o O 0.9480 21
O1 3.994662455 0.912047132 5.829453962 CORE 22 o O 0.9480 22
O1 0.184207524 1.587921464 0.934218770 CORE 23 o O 0.9480 23
O1 3.626247408 4.087890060 3.961016422 CORE 24 o O 0.9480 24
O1 1.222383949 3.854838806 8.487644196 CORE 25 o O 0.9480 25
O1 1.403198039 1.354870210 6.198061380 CORE 26 o O 0.9480 26
O1 6.398525914 1.145098386 1.302826188 CORE 27 o O 0.9480 27
O1 6.217711823 3.645066982 3.592409004 CORE 28 o O 0.9480 28
O1 5.871437125 0.775471355 8.538816787 CORE 29 o O 0.9480 29
O1 5.559927669 3.275439951 6.146888789 CORE 30 o O 0.9480 30
O1 1.749472737 4.224465837 1.251653597 CORE 31 o O 0.9480 31
O1 2.060982194 1.724497241 3.643581595 CORE 32 o O 0.9480 32
H1 -0.167595575 0.719965262 7.974109807 CORE 33 h H 0.4180 33
H1 2.793177564 3.219933858 6.711595769 CORE 34 h H 0.4180 34
H1 7.788505438 4.279971930 1.816360577 CORE 35 h H 0.4180 35
H1 4.827732299 1.780003334 3.078874615 CORE 36 h H 0.4180 36
H1 3.832389474 2.470973992 8.612683470 CORE 37 h H 0.4180 37
H1 7.598975320 4.970942588 6.073022105 CORE 38 h H 0.4180 38
H1 3.788520389 2.528963200 1.177786913 CORE 39 h H 0.4180 39
H1 0.021934543 0.028994604 3.717448278 CORE 40 h H 0.4180 40
H1 3.429051314 0.540840485 7.570926643 CORE 41 h H 0.4180 41
H1 -0.803469325 3.040809081 7.114778933 CORE 42 h H 0.4180 42
H1 4.191858549 4.459096706 2.219543741 CORE 43 h H 0.4180 43
H1 8.424379188 1.959128110 2.675691451 CORE 44 h H 0.4180 44
H1 7.228083461 4.352120099 8.598496613 CORE 45 h H 0.4180 45
H1 4.203281333 1.852151503 6.087208962 CORE 46 h H 0.4180 46
H1 0.392826402 0.647817093 1.191973771 CORE 47 h H 0.4180 47
H1 3.417628529 3.147785689 3.703261421 CORE 48 h H 0.4180 48
H1 1.339825829 3.940770657 7.499701180 CORE 49 h H 0.4180 49
H1 1.285756159 1.440802061 7.186004396 CORE 50 h H 0.4180 50
H1 6.281084033 1.059166535 2.290769204 CORE 51 h H 0.4180 51
H1 6.335153704 3.559135130 2.604465988 CORE 52 h H 0.4180 52
H1 6.002716125 0.749514705 7.550308470 CORE 53 h H 0.4180 53
H1 5.428648669 3.249483301 7.135397106 CORE 54 h H 0.4180 54
H1 1.618193738 4.250422487 2.240161914 CORE 55 h H 0.4180 55
H1 2.192261193 1.750453891 2.655073278 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14787.876100
!DATE
PBC 8.8365 4.9803 9.8677 90.0000 96.4458 90.0000
Al 0.339688629 2.732157188 9.765411809 CORE 1 al Al 3.0000 1
Al 2.416873004 0.241999393 4.942623263 CORE 2 al Al 3.0000 2
Al 7.389012803 2.248158401 0.039944905 CORE 3 al Al 3.0000 3
Al 5.311828428 4.738316196 4.862733452 CORE 4 al Al 3.0000 4
Al 1.862067083 0.218694990 9.790313678 CORE 5 al Al 3.0000 5
Al 0.894494550 2.708852785 4.917721394 CORE 6 al Al 3.0000 6
Al 5.866634349 4.761620600 0.015043037 CORE 7 al Al 3.0000 7
Al 6.834206882 2.271462805 4.887635320 CORE 8 al Al 3.0000 8
O1 0.528084650 1.137081011 8.639975539 CORE 9 o O 0.9480 9
O1 2.228476982 3.627238806 6.068059533 CORE 10 o O 0.9480 10
O1 7.200616782 3.843234578 1.165381176 CORE 11 o O 0.9480 11
O1 5.500224449 1.353076783 3.737297181 CORE 12 o O 0.9480 12
O1 4.703035901 3.026967741 8.908852639 CORE 13 o O 0.9480 13
O1 6.890016247 0.536809947 5.799182432 CORE 14 o O 0.9480 14
O1 3.025665531 1.953347848 0.896504075 CORE 15 o O 0.9480 15
O1 0.838685185 4.443505643 4.006174282 CORE 16 o O 0.9480 16
O1 3.389890963 0.466497272 8.566353557 CORE 17 o O 0.9480 17
O1 -0.633329331 2.956655067 6.141681515 CORE 18 o O 0.9480 18
O1 4.338810468 4.513818318 1.239003158 CORE 19 o O 0.9480 19
O1 8.362030762 2.023660523 3.663675200 CORE 20 o O 0.9480 20
O1 7.545562638 3.417265149 8.886400095 CORE 21 o O 0.9480 21
O1 4.047489510 0.927107354 5.821634977 CORE 22 o O 0.9480 22
O1 0.183138794 1.563050441 0.918956620 CORE 23 o O 0.9480 23
O1 3.681211922 4.053208236 3.983721738 CORE 24 o O 0.9480 24
O1 1.292507398 3.841031460 8.495017207 CORE 25 o O 0.9480 25
O1 1.464054235 1.350873665 6.213017865 CORE 26 o O 0.9480 26
O1 6.436194034 1.139284130 1.310339508 CORE 27 o O 0.9480 27
O1 6.264647197 3.629441925 3.592338849 CORE 28 o O 0.9480 28
O1 5.962993010 0.773298356 8.554408147 CORE 29 o O 0.9480 29
O1 5.630059137 3.263456151 6.153626925 CORE 30 o O 0.9480 30
O1 1.765708422 4.207017234 1.250948568 CORE 31 o O 0.9480 31
O1 2.098642294 1.716859439 3.651729790 CORE 32 o O 0.9480 32
H1 -0.045378251 0.733636894 7.932811181 CORE 33 h H 0.4180 33
H1 2.801939883 3.223794689 6.775223891 CORE 34 h H 0.4180 34
H1 7.774079682 4.246678696 1.872545534 CORE 35 h H 0.4180 35
H1 4.926761549 1.756520901 3.030132824 CORE 36 h H 0.4180 36
H1 3.938569708 2.452643405 8.628784733 CORE 37 h H 0.4180 37
H1 7.654482440 4.942801200 6.079250339 CORE 38 h H 0.4180 38
H1 3.790131724 2.527672185 1.176571981 CORE 39 h H 0.4180 39
H1 0.074218992 0.037514390 3.726106376 CORE 40 h H 0.4180 40
H1 3.523071403 0.540413508 7.582181765 CORE 41 h H 0.4180 41
H1 -0.766509770 3.030571303 7.125853307 CORE 42 h H 0.4180 42
H1 4.205630029 4.439902082 2.223174950 CORE 43 h H 0.4180 43
H1 8.495211202 1.949744287 2.679503407 CORE 44 h H 0.4180 44
H1 7.346948223 4.367551154 8.651144880 CORE 45 h H 0.4180 45
H1 4.246103925 1.877393359 6.056890192 CORE 46 h H 0.4180 46
H1 0.381753209 0.612764436 1.154211834 CORE 47 h H 0.4180 47
H1 3.482597507 3.102922231 3.748466523 CORE 48 h H 0.4180 48
H1 1.355820806 3.926578328 7.502772681 CORE 49 h H 0.4180 49
H1 1.400740827 1.436420533 7.205262391 CORE 50 h H 0.4180 50
H1 6.372880626 1.053737262 2.302584034 CORE 51 h H 0.4180 51
H1 6.327960605 3.543895057 2.600094323 CORE 52 h H 0.4180 52
H1 6.081732989 0.743446232 7.563869017 CORE 53 h H 0.4180 53
H1 5.511319158 3.233604027 7.144166055 CORE 54 h H 0.4180 54
H1 1.646968442 4.236869358 2.241487698 CORE 55 h H 0.4180 55
H1 2.217382274 1.746711563 2.661190660 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.061643
!DATE
PBC 8.8418 4.9784 9.8484 90.0000 95.9911 90.0000
Al 0.421555238 2.727255069 9.753940348 CORE 1 al Al 3.0000 1
Al 2.457472225 0.238068710 4.937986686 CORE 2 al Al 3.0000 2
Al 7.392342494 2.251117648 0.040677675 CORE 3 al Al 3.0000 3
Al 5.356425507 4.740304007 4.856631337 CORE 4 al Al 3.0000 4
Al 1.944720950 0.213671428 9.774051171 CORE 5 al Al 3.0000 5
Al 0.934306513 2.702857786 4.917875863 CORE 6 al Al 3.0000 6
Al 5.869176782 4.764701289 0.020566852 CORE 7 al Al 3.0000 7
Al 6.879591219 2.275514931 4.876742159 CORE 8 al Al 3.0000 8
O1 0.606940807 1.132796670 8.626377552 CORE 9 o O 0.9480 9
O1 2.272086655 3.621983028 6.065549482 CORE 10 o O 0.9480 10
O1 7.206956925 3.845576047 1.168240470 CORE 11 o O 0.9480 11
O1 5.541811077 1.356389689 3.729068541 CORE 12 o O 0.9480 12
O1 4.787453441 3.030551942 8.901263745 CORE 13 o O 0.9480 13
O1 6.933393157 0.541365584 5.790663289 CORE 14 o O 0.9480 14
O1 3.026444291 1.947820775 0.893354277 CORE 15 o O 0.9480 15
O1 0.880504575 4.437007133 4.003954734 CORE 16 o O 0.9480 16
O1 3.475423856 0.467558757 8.556359970 CORE 17 o O 0.9480 17
O1 -0.596396393 2.956745115 6.135567064 CORE 18 o O 0.9480 18
O1 4.338473876 4.510813960 1.238258053 CORE 19 o O 0.9480 19
O1 8.410294125 2.021627602 3.659050958 CORE 20 o O 0.9480 20
O1 7.632189074 3.420092007 8.880327313 CORE 21 o O 0.9480 21
O1 4.088657524 0.930905648 5.811599721 CORE 22 o O 0.9480 22
O1 0.181708658 1.558280710 0.914290710 CORE 23 o O 0.9480 23
O1 3.725240208 4.047467069 3.983018301 CORE 24 o O 0.9480 24
O1 1.375048157 3.833302703 8.481335693 CORE 25 o O 0.9480 25
O1 1.503979306 1.344116344 6.210591341 CORE 26 o O 0.9480 26
O1 6.438849575 1.145070014 1.313282330 CORE 27 o O 0.9480 27
O1 6.309918426 3.634256373 3.584026682 CORE 28 o O 0.9480 28
O1 6.045992713 0.776199556 8.547025104 CORE 29 o O 0.9480 29
O1 5.674853885 3.265385915 6.144901930 CORE 30 o O 0.9480 30
O1 1.767905019 4.202173161 1.247592919 CORE 31 o O 0.9480 31
O1 2.139043847 1.712986802 3.649716093 CORE 32 o O 0.9480 32
H1 0.028158569 0.745477396 7.923719247 CORE 33 h H 0.4180 33
H1 2.850868894 3.234663755 6.768207787 CORE 34 h H 0.4180 34
H1 7.785739163 4.232895321 1.870898775 CORE 35 h H 0.4180 35
H1 4.963028838 1.743708962 3.026410236 CORE 36 h H 0.4180 36
H1 4.021365140 2.459989212 8.615757101 CORE 37 h H 0.4180 37
H1 7.699481458 4.949175571 6.076169933 CORE 38 h H 0.4180 38
H1 3.792532592 2.518383505 1.178860922 CORE 39 h H 0.4180 39
H1 0.114416274 0.029197146 3.718448090 CORE 40 h H 0.4180 40
H1 3.605362199 0.543861640 7.571546217 CORE 41 h H 0.4180 41
H1 -0.726334737 3.033047999 7.120380817 CORE 42 h H 0.4180 42
H1 4.208535533 4.434511077 2.223071806 CORE 43 h H 0.4180 43
H1 8.540232469 1.945324718 2.674237206 CORE 44 h H 0.4180 44
H1 7.432110585 4.370697291 8.648502757 CORE 45 h H 0.4180 45
H1 4.288736013 1.881510932 6.043424277 CORE 46 h H 0.4180 46
H1 0.381787147 0.607675426 1.146115266 CORE 47 h H 0.4180 47
H1 3.525161719 3.096861785 3.751193746 CORE 48 h H 0.4180 48
H1 1.405136207 3.919912406 7.487764580 CORE 49 h H 0.4180 49
H1 1.473891256 1.430726048 7.204162454 CORE 50 h H 0.4180 50
H1 6.408761525 1.058460311 2.306853442 CORE 51 h H 0.4180 51
H1 6.340006476 3.547646670 2.590455569 CORE 52 h H 0.4180 52
H1 6.156197707 0.744512675 7.555418179 CORE 53 h H 0.4180 53
H1 5.564648891 3.233699034 7.136508855 CORE 54 h H 0.4180 54
H1 1.657700025 4.233860042 2.239199843 CORE 55 h H 0.4180 55
H1 2.249248841 1.744673683 2.658109168 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.301560
!DATE
PBC 8.8236 4.9847 9.8223 90.0000 96.0573 90.0000
Al 0.410579130 2.726287716 9.725281856 CORE 1 al Al 3.0000 1
Al 2.446501634 0.233943134 4.925943847 CORE 2 al Al 3.0000 2
Al 7.376551137 2.258401448 0.042201946 CORE 3 al Al 3.0000 3
Al 5.340628633 4.750746030 4.841539955 CORE 4 al Al 3.0000 4
Al 1.928861460 0.211048482 9.744634680 CORE 5 al Al 3.0000 5
Al 0.928219304 2.703393064 4.906591023 CORE 6 al Al 3.0000 6
Al 5.858268807 4.773640683 0.022849122 CORE 7 al Al 3.0000 7
Al 6.858910962 2.281296101 4.860892779 CORE 8 al Al 3.0000 8
O1 0.603551167 1.139540454 8.588122630 CORE 9 o O 0.9480 9
O1 2.253529597 3.631885036 6.063103073 CORE 10 o O 0.9480 10
O1 7.183579099 3.845148710 1.179361172 CORE 11 o O 0.9480 11
O1 5.533600670 1.352804128 3.704380729 CORE 12 o O 0.9480 12
O1 4.765704037 3.039462317 8.874083068 CORE 13 o O 0.9480 13
O1 6.914991362 0.547117735 5.777142635 CORE 14 o O 0.9480 14
O1 3.021426229 1.945226847 0.893400734 CORE 15 o O 0.9480 15
O1 0.872138904 4.437571429 3.990341167 CORE 16 o O 0.9480 16
O1 3.461315130 0.471008564 8.533704837 CORE 17 o O 0.9480 17
O1 -0.604234366 2.963353146 6.117520866 CORE 18 o O 0.9480 18
O1 4.325815137 4.513680600 1.233778965 CORE 19 o O 0.9480 19
O1 8.391364632 2.021336018 3.649962936 CORE 20 o O 0.9480 20
O1 7.604308660 3.424989081 8.851900977 CORE 21 o O 0.9480 21
O1 4.076386740 0.932644499 5.799324726 CORE 22 o O 0.9480 22
O1 0.182821606 1.559700083 0.915582825 CORE 23 o O 0.9480 23
O1 3.710743527 4.052044665 3.968159076 CORE 24 o O 0.9480 24
O1 1.358281488 3.838896239 8.449298577 CORE 25 o O 0.9480 25
O1 1.498799276 1.346551657 6.201927126 CORE 26 o O 0.9480 26
O1 6.428848779 1.145792925 1.318185225 CORE 27 o O 0.9480 27
O1 6.288330991 3.638137507 3.565556676 CORE 28 o O 0.9480 28
O1 6.023888118 0.781401349 8.525319418 CORE 29 o O 0.9480 29
O1 5.656807282 3.273745931 6.125906285 CORE 30 o O 0.9480 30
O1 1.763242149 4.203287816 1.242164384 CORE 31 o O 0.9480 31
O1 2.130322985 1.710943234 3.641577517 CORE 32 o O 0.9480 32
H1 0.045042396 0.776679115 7.851003657 CORE 33 h H 0.4180 33
H1 2.812038368 3.269023697 6.800222046 CORE 34 h H 0.4180 34
H1 7.742087870 4.208010049 1.916480145 CORE 35 h H 0.4180 35
H1 4.975091899 1.715665467 2.967261756 CORE 36 h H 0.4180 36
H1 3.999987050 2.469105144 8.582322938 CORE 37 h H 0.4180 37
H1 7.680708350 4.961449726 6.068902765 CORE 38 h H 0.4180 38
H1 3.787143217 2.515584021 1.185160864 CORE 39 h H 0.4180 39
H1 0.106421917 0.023239438 3.698581037 CORE 40 h H 0.4180 40
H1 3.599558909 0.560053618 7.550283933 CORE 41 h H 0.4180 41
H1 -0.742478145 3.052398200 7.100941770 CORE 42 h H 0.4180 42
H1 4.187571358 4.424635546 2.217199869 CORE 43 h H 0.4180 43
H1 8.529608411 1.932290964 2.666542032 CORE 44 h H 0.4180 44
H1 7.412980657 4.374751880 8.613734164 CORE 45 h H 0.4180 45
H1 4.267714743 1.882407298 6.037491539 CORE 46 h H 0.4180 46
H1 0.374149610 0.609937284 1.153749638 CORE 47 h H 0.4180 47
H1 3.519415523 3.102281866 3.729992263 CORE 48 h H 0.4180 48
H1 1.351158741 3.945457484 7.462209195 CORE 49 h H 0.4180 49
H1 1.505922023 1.453112902 7.189016508 CORE 50 h H 0.4180 50
H1 6.435971526 1.039231680 2.305274607 CORE 51 h H 0.4180 51
H1 6.281208244 3.531576262 2.578467294 CORE 52 h H 0.4180 52
H1 6.141939922 0.747633720 7.535317978 CORE 53 h H 0.4180 53
H1 5.538755478 3.239978303 7.115907725 CORE 54 h H 0.4180 54
H1 1.645190345 4.237055444 2.232165824 CORE 55 h H 0.4180 55
H1 2.248374788 1.744710862 2.651576077 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.367821
!DATE
PBC 8.8181 4.9888 9.8099 90.0000 95.9627 90.0000
Al 0.428777933 2.725367284 9.715430169 CORE 1 al Al 3.0000 1
Al 2.451665424 0.230961521 4.919850974 CORE 2 al Al 3.0000 2
Al 7.370244627 2.263444243 0.041423926 CORE 3 al Al 3.0000 3
Al 5.347357137 4.757850006 4.837003122 CORE 4 al Al 3.0000 4
Al 1.943265094 0.209247652 9.730806787 CORE 5 al Al 3.0000 5
Al 0.937178262 2.703653416 4.904474356 CORE 6 al Al 3.0000 6
Al 5.855757466 4.779563875 0.026047309 CORE 7 al Al 3.0000 7
Al 6.861844298 2.285158111 4.852379739 CORE 8 al Al 3.0000 8
O1 0.626205383 1.144522143 8.569516441 CORE 9 o O 0.9480 9
O1 2.254237974 3.638927906 6.065764702 CORE 10 o O 0.9480 10
O1 7.172817177 3.844289384 1.187337655 CORE 11 o O 0.9480 11
O1 5.544784587 1.349883621 3.691089393 CORE 12 o O 0.9480 12
O1 4.776800412 3.045168786 8.865716000 CORE 13 o O 0.9480 13
O1 6.921733428 0.550763023 5.769565143 CORE 14 o O 0.9480 14
O1 3.022222148 1.943642741 0.891138096 CORE 15 o O 0.9480 15
O1 0.877289132 4.438048505 3.987288952 CORE 16 o O 0.9480 16
O1 3.477604945 0.470965322 8.523271214 CORE 17 o O 0.9480 17
O1 -0.597161588 2.965371086 6.112009929 CORE 18 o O 0.9480 18
O1 4.321417616 4.517846205 1.233582881 CORE 19 o O 0.9480 19
O1 8.396184148 2.023440441 3.644844166 CORE 20 o O 0.9480 20
O1 7.617409280 3.433011722 8.847346560 CORE 21 o O 0.9480 21
O1 4.081124561 0.938605958 5.787934582 CORE 22 o O 0.9480 22
O1 0.181613281 1.555799805 0.909507535 CORE 23 o O 0.9480 23
O1 3.717897999 4.050205569 3.968919513 CORE 24 o O 0.9480 24
O1 1.368586529 3.842910534 8.436546602 CORE 25 o O 0.9480 25
O1 1.511856828 1.348504770 6.198734541 CORE 26 o O 0.9480 26
O1 6.430436032 1.145900994 1.320307493 CORE 27 o O 0.9480 27
O1 6.287165732 3.640306757 3.558119554 CORE 28 o O 0.9480 28
O1 6.036498293 0.784026193 8.516964241 CORE 29 o O 0.9480 29
O1 5.662035547 3.278431956 6.118316902 CORE 30 o O 0.9480 30
O1 1.762524267 4.204785335 1.239889854 CORE 31 o O 0.9480 31
O1 2.136987013 1.710379571 3.638537194 CORE 32 o O 0.9480 32
H1 0.077221474 0.799437643 7.814853865 CORE 33 h H 0.4180 33
H1 2.803221882 3.293843406 6.820427278 CORE 34 h H 0.4180 34
H1 7.721801086 4.189373884 1.942000231 CORE 35 h H 0.4180 35
H1 4.995800678 1.694968121 2.936426817 CORE 36 h H 0.4180 36
H1 4.010174131 2.476177369 8.575821131 CORE 37 h H 0.4180 37
H1 7.688359709 4.970583133 6.059460012 CORE 38 h H 0.4180 38
H1 3.788848429 2.512634158 1.181032964 CORE 39 h H 0.4180 39
H1 0.110662851 0.018228395 3.697394083 CORE 40 h H 0.4180 40
H1 3.624377329 0.562792285 7.541082061 CORE 41 h H 0.4180 41
H1 8.074156512 3.057198049 7.094199082 CORE 42 h H 0.4180 42
H1 4.174645232 4.426019242 2.215772034 CORE 43 h H 0.4180 43
H1 -0.275133951 1.931613478 2.662655013 CORE 44 h H 0.4180 44
H1 7.439244563 4.388963567 8.618907500 CORE 45 h H 0.4180 45
H1 4.259289277 1.894557803 6.016373643 CORE 46 h H 0.4180 46
H1 0.359777997 0.599847961 1.137946595 CORE 47 h H 0.4180 47
H1 3.539733283 3.094253724 3.740480453 CORE 48 h H 0.4180 48
H1 1.330706100 3.968935170 7.448344450 CORE 49 h H 0.4180 49
H1 1.549737257 1.474529406 7.186936693 CORE 50 h H 0.4180 50
H1 6.468316460 1.019876357 2.308509645 CORE 51 h H 0.4180 51
H1 6.249285304 3.514282121 2.569917403 CORE 52 h H 0.4180 52
H1 6.155257274 0.748789705 7.527228503 CORE 53 h H 0.4180 53
H1 5.543276566 3.243195469 7.108052640 CORE 54 h H 0.4180 54
H1 1.643765286 4.240021822 2.229625592 CORE 55 h H 0.4180 55
H1 2.255745994 1.745616058 2.648801455 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.425688
!DATE
PBC 8.8149 4.9925 9.8050 90.0000 95.9912 90.0000
Al 0.425422895 2.725974269 9.711061310 CORE 1 al Al 3.0000 1
Al 2.446916756 0.229737868 4.916109901 CORE 2 al Al 3.0000 2
Al 7.366067666 2.266498533 0.040386164 CORE 3 al Al 3.0000 3
Al 5.344573805 4.762734934 4.835337573 CORE 4 al Al 3.0000 4
Al 1.936544613 0.209114925 9.721762479 CORE 5 al Al 3.0000 5
Al 0.935795038 2.705351325 4.905408733 CORE 6 al Al 3.0000 6
Al 5.854945948 4.783357877 0.029684995 CORE 7 al Al 3.0000 7
Al 6.855695522 2.287121476 4.846038742 CORE 8 al Al 3.0000 8
O1 0.624771772 1.148870341 8.559817666 CORE 9 o O 0.9480 9
O1 2.247567879 3.645106742 6.067353546 CORE 10 o O 0.9480 10
O1 7.166718789 3.843602460 1.191629809 CORE 11 o O 0.9480 11
O1 5.543922681 1.347366060 3.684093928 CORE 12 o O 0.9480 12
O1 4.767610722 3.048860398 8.862940799 CORE 13 o O 0.9480 13
O1 6.919625119 0.552623997 5.764230413 CORE 14 o O 0.9480 14
O1 3.023879839 1.943612403 0.888506675 CORE 15 o O 0.9480 15
O1 0.871865442 4.439848804 3.987217062 CORE 16 o O 0.9480 16
O1 3.473377817 0.470758669 8.517186425 CORE 17 o O 0.9480 17
O1 -0.601038166 2.966995070 6.109984786 CORE 18 o O 0.9480 18
O1 4.318112744 4.521714133 1.234261049 CORE 19 o O 0.9480 19
O1 8.392528726 2.025477732 3.641462688 CORE 20 o O 0.9480 20
O1 7.611434122 3.440024340 8.847698059 CORE 21 o O 0.9480 21
O1 4.075801719 0.943787939 5.779473153 CORE 22 o O 0.9480 22
O1 0.180056438 1.552448461 0.903749415 CORE 23 o O 0.9480 23
O1 3.715688842 4.048684862 3.971974322 CORE 24 o O 0.9480 24
O1 1.362184745 3.843405189 8.430544082 CORE 25 o O 0.9480 25
O1 1.510154906 1.347168788 6.196627130 CORE 26 o O 0.9480 26
O1 6.429305815 1.149067613 1.320903393 CORE 27 o O 0.9480 27
O1 6.281335655 3.645304013 3.554820344 CORE 28 o O 0.9480 28
O1 6.030849678 0.784021452 8.513184020 CORE 29 o O 0.9480 29
O1 5.656386163 3.280257852 6.113987191 CORE 30 o O 0.9480 30
O1 1.760640883 4.208451350 1.238263454 CORE 31 o O 0.9480 31
O1 2.135104397 1.712214949 3.637460283 CORE 32 o O 0.9480 32
H1 0.078042114 0.817934840 7.799085781 CORE 33 h H 0.4180 33
H1 2.794297537 3.314171241 6.828085430 CORE 34 h H 0.4180 34
H1 7.713448446 4.174537962 1.952361693 CORE 35 h H 0.4180 35
H1 4.997193024 1.678301561 2.923362044 CORE 36 h H 0.4180 36
H1 3.999370094 2.480774503 8.578559991 CORE 37 h H 0.4180 37
H1 7.687865747 4.977010904 6.048611220 CORE 38 h H 0.4180 38
H1 3.792120467 2.511698299 1.172887483 CORE 39 h H 0.4180 39
H1 0.103624813 0.015461898 3.702836254 CORE 40 h H 0.4180 40
H1 3.629411185 0.564669874 7.536287442 CORE 41 h H 0.4180 41
H1 8.057824656 3.060906275 7.090883770 CORE 42 h H 0.4180 42
H1 4.162079376 4.427802927 2.215160033 CORE 43 h H 0.4180 43
H1 -0.266334096 1.931566527 2.660563704 CORE 44 h H 0.4180 44
H1 7.442085211 4.400361368 8.628470386 CORE 45 h H 0.4180 45
H1 4.245150630 1.904124967 5.998700826 CORE 46 h H 0.4180 46
H1 0.349405350 0.592111434 1.122977088 CORE 47 h H 0.4180 47
H1 3.546339931 3.088347835 3.752746649 CORE 48 h H 0.4180 48
H1 1.314120822 3.974671940 7.446436254 CORE 49 h H 0.4180 49
H1 1.558218829 1.478435540 7.180734957 CORE 50 h H 0.4180 50
H1 6.477369739 1.017800861 2.305011220 CORE 51 h H 0.4180 51
H1 6.233271732 3.514037262 2.570712517 CORE 52 h H 0.4180 52
H1 6.151487471 0.747660303 7.523699294 CORE 53 h H 0.4180 53
H1 5.535748370 3.243896704 7.103471917 CORE 54 h H 0.4180 54
H1 1.640003090 4.244812498 2.227748180 CORE 55 h H 0.4180 55
H1 2.255742191 1.748576097 2.647975557 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.481735
!DATE
PBC 8.8103 4.9931 9.7895 90.0000 95.9407 90.0000
Al 0.434993228 2.725079707 9.696158069 CORE 1 al Al 3.0000 1
Al 2.450332140 0.228532676 4.909243606 CORE 2 al Al 3.0000 2
Al 7.362069161 2.268014355 0.040776381 CORE 3 al Al 3.0000 3
Al 5.346730249 4.764561386 4.827690844 CORE 4 al Al 3.0000 4
Al 1.943024885 0.209317289 9.702738818 CORE 5 al Al 3.0000 5
Al 0.942300482 2.705864320 4.902662857 CORE 6 al Al 3.0000 6
Al 5.854037504 4.783776773 0.034195632 CORE 7 al Al 3.0000 7
Al 6.854761907 2.287229742 4.834271593 CORE 8 al Al 3.0000 8
O1 0.645718281 1.160084310 8.531578188 CORE 9 o O 0.9480 9
O1 2.239607086 3.656631341 6.073823487 CORE 10 o O 0.9480 10
O1 7.151344107 3.833009752 1.205356262 CORE 11 o O 0.9480 11
O1 5.557455303 1.336462721 3.663110963 CORE 12 o O 0.9480 12
O1 4.774245335 3.049883357 8.849789509 CORE 13 o O 0.9480 13
O1 6.921348248 0.553336326 5.755612166 CORE 14 o O 0.9480 14
O1 3.022817054 1.943210705 0.887144941 CORE 15 o O 0.9480 15
O1 0.875714141 4.439757736 3.981322284 CORE 16 o O 0.9480 16
O1 3.483362947 0.469876923 8.502836642 CORE 17 o O 0.9480 17
O1 -0.598037580 2.966423954 6.102565033 CORE 18 o O 0.9480 18
O1 4.313699442 4.523217139 1.234097808 CORE 19 o O 0.9480 19
O1 8.395099968 2.026670108 3.634369417 CORE 20 o O 0.9480 20
O1 7.615758910 3.440962324 8.833290302 CORE 21 o O 0.9480 21
O1 4.079834673 0.944415293 5.772111373 CORE 22 o O 0.9480 22
O1 0.181303479 1.552131738 0.903644148 CORE 23 o O 0.9480 23
O1 3.717227716 4.048678769 3.964823077 CORE 24 o O 0.9480 24
O1 1.356672643 3.849906521 8.410012518 CORE 25 o O 0.9480 25
O1 1.528652724 1.353359490 6.195389157 CORE 26 o O 0.9480 26
O1 6.440389746 1.143187541 1.326921932 CORE 27 o O 0.9480 27
O1 6.268409664 3.639734572 3.541545293 CORE 28 o O 0.9480 28
O1 6.034567569 0.784788177 8.501352166 CORE 29 o O 0.9480 29
O1 5.661026014 3.281335208 6.104049509 CORE 30 o O 0.9480 30
O1 1.762494820 4.208305885 1.235582284 CORE 31 o O 0.9480 31
O1 2.136036375 1.711758854 3.632884941 CORE 32 o O 0.9480 32
H1 0.120957315 0.859487244 7.743169401 CORE 33 h H 0.4180 33
H1 2.764368052 3.356034275 6.862232274 CORE 34 h H 0.4180 34
H1 7.676105073 4.133606818 1.993765049 CORE 35 h H 0.4180 35
H1 5.032694337 1.637059787 2.874702176 CORE 36 h H 0.4180 36
H1 4.006292354 2.481545497 8.562523278 CORE 37 h H 0.4180 37
H1 7.689301229 4.978092528 6.042878397 CORE 38 h H 0.4180 38
H1 3.790770034 2.511548565 1.174411172 CORE 39 h H 0.4180 39
H1 0.107761160 0.015001534 3.694056053 CORE 40 h H 0.4180 40
H1 3.644558093 0.563002399 7.523510244 CORE 41 h H 0.4180 41
H1 8.051035491 3.059549430 7.081891431 CORE 42 h H 0.4180 42
H1 4.152504296 4.430091663 2.213424206 CORE 43 h H 0.4180 43
H1 -0.253973102 1.933544632 2.655043019 CORE 44 h H 0.4180 44
H1 7.455868433 4.400361483 8.606974907 CORE 45 h H 0.4180 45
H1 4.239725150 1.903814452 5.998426769 CORE 46 h H 0.4180 46
H1 0.341193955 0.592732579 1.129959544 CORE 47 h H 0.4180 47
H1 3.557337239 3.089279610 3.738507681 CORE 48 h H 0.4180 48
H1 1.272988726 3.993614794 7.429325840 CORE 49 h H 0.4180 49
H1 1.612336641 1.497067763 7.176075835 CORE 50 h H 0.4180 50
H1 6.524073663 0.999479268 2.307608610 CORE 51 h H 0.4180 51
H1 6.184725747 3.496026299 2.560858615 CORE 52 h H 0.4180 52
H1 6.159876059 0.745703674 7.512400068 CORE 53 h H 0.4180 53
H1 5.535717524 3.242250705 7.093001607 CORE 54 h H 0.4180 54
H1 1.637186330 4.247390388 2.224534382 CORE 55 h H 0.4180 55
H1 2.261344864 1.750843357 2.643932843 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.484632
!DATE
PBC 8.8101 4.9931 9.7895 90.0000 95.9544 90.0000
Al 0.432634469 2.725071085 9.695701702 CORE 1 al Al 3.0000 1
Al 2.449132875 0.228520184 4.909300218 CORE 2 al Al 3.0000 2
Al 7.361970775 2.268030717 0.040966245 CORE 3 al Al 3.0000 3
Al 5.345472369 4.764581618 4.827367729 CORE 4 al Al 3.0000 4
Al 1.940645734 0.209445727 9.702345645 CORE 5 al Al 3.0000 5
Al 0.941121610 2.705996628 4.902656274 CORE 6 al Al 3.0000 6
Al 5.853959510 4.783656075 0.034322301 CORE 7 al Al 3.0000 7
Al 6.853483634 2.287105174 4.834011672 CORE 8 al Al 3.0000 8
O1 0.643585581 1.160226165 8.531172701 CORE 9 o O 0.9480 9
O1 2.238181764 3.656777066 6.073829219 CORE 10 o O 0.9480 10
O1 7.151019663 3.832875637 1.205495246 CORE 11 o O 0.9480 11
O1 5.556423480 1.336324736 3.662838728 CORE 12 o O 0.9480 12
O1 4.772031443 3.049919845 8.849418182 CORE 13 o O 0.9480 13
O1 6.919876424 0.553368944 5.755583737 CORE 14 o O 0.9480 14
O1 3.022573801 1.943181957 0.887249764 CORE 15 o O 0.9480 15
O1 0.874728821 4.439732858 3.981084209 CORE 16 o O 0.9480 16
O1 3.480990169 0.469604449 8.502518969 CORE 17 o O 0.9480 17
O1 -0.599222824 2.966155350 6.102482951 CORE 18 o O 0.9480 18
O1 4.313615076 4.523497353 1.234148977 CORE 19 o O 0.9480 19
O1 8.393828068 2.026946452 3.634184996 CORE 20 o O 0.9480 20
O1 7.613218821 3.441070617 8.833125506 CORE 21 o O 0.9480 21
O1 4.078689045 0.944519715 5.771876413 CORE 22 o O 0.9480 22
O1 0.181386423 1.552031186 0.903542440 CORE 23 o O 0.9480 23
O1 3.715916199 4.048582087 3.964791533 CORE 24 o O 0.9480 24
O1 1.354326210 3.849934532 8.409739375 CORE 25 o O 0.9480 25
O1 1.527441134 1.353383631 6.195262545 CORE 26 o O 0.9480 26
O1 6.440279034 1.143167270 1.326928571 CORE 27 o O 0.9480 27
O1 6.267164110 3.639718171 3.541405402 CORE 28 o O 0.9480 28
O1 6.032136059 0.784751684 8.501296033 CORE 29 o O 0.9480 29
O1 5.659771808 3.281302585 6.103705887 CORE 30 o O 0.9480 30
O1 1.762469185 4.208350119 1.235371914 CORE 31 o O 0.9480 31
O1 2.134833437 1.711799217 3.632962060 CORE 32 o O 0.9480 32
H1 0.119985901 0.859759166 7.743233788 CORE 33 h H 0.4180 33
H1 2.761781444 3.356310067 6.861768131 CORE 34 h H 0.4180 34
H1 7.674619343 4.133342636 1.993434158 CORE 35 h H 0.4180 35
H1 5.032823801 1.636791735 2.874899815 CORE 36 h H 0.4180 36
H1 4.004125084 2.481774562 8.561688043 CORE 37 h H 0.4180 37
H1 7.687782782 4.978325463 6.043313877 CORE 38 h H 0.4180 38
H1 3.790480160 2.511327240 1.174979903 CORE 39 h H 0.4180 39
H1 0.106822462 0.014776339 3.693354070 CORE 40 h H 0.4180 40
H1 3.642709748 0.562799402 7.523320978 CORE 41 h H 0.4180 41
H1 8.049198119 3.059350303 7.081680941 CORE 42 h H 0.4180 42
H1 4.151895497 4.430302400 2.213346968 CORE 43 h H 0.4180 43
H1 -0.254592875 1.933751499 2.654987005 CORE 44 h H 0.4180 44
H1 7.453031151 4.400297754 8.606642003 CORE 45 h H 0.4180 45
H1 4.238876716 1.903746853 5.998359917 CORE 46 h H 0.4180 46
H1 0.341574094 0.592804049 1.130025944 CORE 47 h H 0.4180 47
H1 3.555728529 3.089354950 3.738308030 CORE 48 h H 0.4180 48
H1 1.271625989 3.992962895 7.429631096 CORE 49 h H 0.4180 49
H1 1.610141356 1.496411994 7.175370823 CORE 50 h H 0.4180 50
H1 6.522979256 1.000138907 2.307036850 CORE 51 h H 0.4180 51
H1 6.184463888 3.496689809 2.561297123 CORE 52 h H 0.4180 52
H1 6.157638791 0.745806529 7.512393031 CORE 53 h H 0.4180 53
H1 5.534269075 3.242357430 7.092608888 CORE 54 h H 0.4180 54
H1 1.636966453 4.247295274 2.224274915 CORE 55 h H 0.4180 55
H1 2.260336169 1.750744373 2.644059058 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.485203
!DATE
PBC 8.8098 4.9933 9.7886 90.0000 95.9541 90.0000
Al 0.432790485 2.724958984 9.694828502 CORE 1 al Al 3.0000 1
Al 2.449019187 0.228317498 4.908860898 CORE 2 al Al 3.0000 2
Al 7.361604193 2.268323988 0.040964431 CORE 3 al Al 3.0000 3
Al 5.345375491 4.764965475 4.826932036 CORE 4 al Al 3.0000 4
Al 1.940573870 0.209354264 9.701131193 CORE 5 al Al 3.0000 5
Al 0.941235803 2.705995750 4.902558207 CORE 6 al Al 3.0000 6
Al 5.853820808 4.783928709 0.034661740 CORE 7 al Al 3.0000 7
Al 6.853158876 2.287287223 4.833234727 CORE 8 al Al 3.0000 8
O1 0.644249296 1.160715066 8.529528762 CORE 9 o O 0.9480 9
O1 2.237560377 3.657356552 6.074160639 CORE 10 o O 0.9480 10
O1 7.150145383 3.832567907 1.206264172 CORE 11 o O 0.9480 11
O1 5.556834301 1.335926420 3.661632295 CORE 12 o O 0.9480 12
O1 4.771900090 3.050255404 8.848651511 CORE 13 o O 0.9480 13
O1 6.919691928 0.553613917 5.755037890 CORE 14 o O 0.9480 14
O1 3.022494589 1.943027569 0.887141423 CORE 15 o O 0.9480 15
O1 0.874702750 4.439669055 3.980755044 CORE 16 o O 0.9480 16
O1 3.481146404 0.469559435 8.501669255 CORE 17 o O 0.9480 17
O1 -0.599336731 2.966200921 6.102020145 CORE 18 o O 0.9480 18
O1 4.313248274 4.523723538 1.234123678 CORE 19 o O 0.9480 19
O1 8.393731410 2.027082052 3.633772788 CORE 20 o O 0.9480 20
O1 7.613058205 3.441510521 8.832565552 CORE 21 o O 0.9480 21
O1 4.078533813 0.944869035 5.771123849 CORE 22 o O 0.9480 22
O1 0.181336474 1.551772452 0.903227382 CORE 23 o O 0.9480 23
O1 3.715860866 4.048413938 3.964669085 CORE 24 o O 0.9480 24
O1 1.353914677 3.850127333 8.408613096 CORE 25 o O 0.9480 25
O1 1.527894996 1.353485847 6.195076304 CORE 26 o O 0.9480 26
O1 6.440480001 1.143155640 1.327179837 CORE 27 o O 0.9480 27
O1 6.266499682 3.639797126 3.540716629 CORE 28 o O 0.9480 28
O1 6.031914494 0.784916079 8.500655945 CORE 29 o O 0.9480 29
O1 5.659677524 3.281557565 6.103033455 CORE 30 o O 0.9480 30
O1 1.762480184 4.208366894 1.235136989 CORE 31 o O 0.9480 31
O1 2.134717155 1.711725408 3.632759478 CORE 32 o O 0.9480 32
H1 0.121819712 0.862131640 7.739994479 CORE 33 h H 0.4180 33
H1 2.759989961 3.358773126 6.863694921 CORE 34 h H 0.4180 34
H1 7.672574966 4.131151333 1.995798455 CORE 35 h H 0.4180 35
H1 5.034404717 1.634509847 2.872098012 CORE 36 h H 0.4180 36
H1 4.004038590 2.482180138 8.560767699 CORE 37 h H 0.4180 37
H1 7.687553427 4.978821625 6.042921701 CORE 38 h H 0.4180 38
H1 3.790356088 2.511102834 1.175025234 CORE 39 h H 0.4180 39
H1 0.106841251 0.014461348 3.692871232 CORE 40 h H 0.4180 40
H1 3.643548970 0.563012304 7.522589374 CORE 41 h H 0.4180 41
H1 8.048043048 3.059653790 7.081100026 CORE 42 h H 0.4180 42
H1 4.150845708 4.430270669 2.213203559 CORE 43 h H 0.4180 43
H1 -0.253648369 1.933629182 2.654692907 CORE 44 h H 0.4180 44
H1 7.453642375 4.400990582 8.606371904 CORE 45 h H 0.4180 45
H1 4.237949643 1.904349096 5.997317496 CORE 46 h H 0.4180 46
H1 0.340752303 0.592292391 1.129421029 CORE 47 h H 0.4180 47
H1 3.556445036 3.088933877 3.738475438 CORE 48 h H 0.4180 48
H1 1.269198889 3.993983661 7.428757966 CORE 49 h H 0.4180 49
H1 1.612610784 1.497342174 7.174931435 CORE 50 h H 0.4180 50
H1 6.525195789 0.999299312 2.307034968 CORE 51 h H 0.4180 51
H1 6.181783895 3.495940798 2.560861499 CORE 52 h H 0.4180 52
H1 6.157552525 0.745855944 7.511783907 CORE 53 h H 0.4180 53
H1 5.534039492 3.242497431 7.091905494 CORE 54 h H 0.4180 54
H1 1.636842153 4.247427028 2.224009027 CORE 55 h H 0.4180 55
H1 2.260355186 1.750785542 2.643887440 CORE 56 h H 0.4180 56
end
end
gibbsite fit -14788.485391
!DATE
PBC 8.8095 4.9934 9.7874 90.0000 95.9509 90.0000
Al 0.433478406 2.724790766 9.693714311 CORE 1 al Al 3.0000 1
Al 2.449176421 0.228066214 4.908328539 CORE 2 al Al 3.0000 2
Al 7.361268644 2.268658339 0.040980922 CORE 3 al Al 3.0000 3
Al 5.345570628 4.765382892 4.826366695 CORE 4 al Al 3.0000 4
Al 1.941030555 0.209239400 9.699616371 CORE 5 al Al 3.0000 5
Al 0.941624272 2.705963953 4.902426478 CORE 6 al Al 3.0000 6
Al 5.853716494 4.784209705 0.035078862 CORE 7 al Al 3.0000 7
Al 6.853122777 2.287485153 4.832268755 CORE 8 al Al 3.0000 8
O1 0.645603023 1.161302025 8.527477062 CORE 9 o O 0.9480 9
O1 2.237051804 3.658026578 6.074565788 CORE 10 o O 0.9480 10
O1 7.149144026 3.832147080 1.207218172 CORE 11 o O 0.9480 11
O1 5.557695246 1.335422527 3.660129445 CORE 12 o O 0.9480 12
O1 4.772328574 3.050615474 8.847688047 CORE 13 o O 0.9480 13
O1 6.919792000 0.553890921 5.754354803 CORE 14 o O 0.9480 14
O1 3.022418476 1.942833632 0.887007186 CORE 15 o O 0.9480 15
O1 0.874955049 4.439558185 3.980340430 CORE 16 o O 0.9480 16
O1 3.481889478 0.469490551 8.500593942 CORE 17 o O 0.9480 17
O1 -0.599234651 2.966215103 6.101448908 CORE 18 o O 0.9480 18
O1 4.312857571 4.523958555 1.234101291 CORE 19 o O 0.9480 19
O1 8.393981701 2.027234002 3.633246325 CORE 20 o O 0.9480 20
O1 7.613464152 3.442018352 8.831852646 CORE 21 o O 0.9480 21
O1 4.078656421 0.945293799 5.770190204 CORE 22 o O 0.9480 22
O1 0.181282897 1.551430754 0.902842587 CORE 23 o O 0.9480 23
O1 3.716090628 4.048155306 3.964505030 CORE 24 o O 0.9480 24
O1 1.353837447 3.850379011 8.407161228 CORE 25 o O 0.9480 25
O1 1.528817380 1.353654458 6.194881622 CORE 26 o O 0.9480 26
O1 6.440909603 1.143070095 1.327534005 CORE 27 o O 0.9480 27
O1 6.265929669 3.639794648 3.539813611 CORE 28 o O 0.9480 28
O1 6.032200324 0.785114290 8.499847351 CORE 29 o O 0.9480 29
O1 5.659920250 3.281838842 6.102195499 CORE 30 o O 0.9480 30
O1 1.762546725 4.208334816 1.234847882 CORE 31 o O 0.9480 31
O1 2.134826799 1.711610263 3.632499735 CORE 32 o O 0.9480 32
H1 0.124661821 0.864970956 7.736015837 CORE 33 h H 0.4180 33
H1 2.757993006 3.361695509 6.866027013 CORE 34 h H 0.4180 34
H1 7.670085228 4.128478149 1.998679396 CORE 35 h H 0.4180 35
H1 5.036754044 1.631753597 2.868668220 CORE 36 h H 0.4180 36
H1 4.004543318 2.482619873 8.559553060 CORE 37 h H 0.4180 37
H1 7.687577256 4.979344425 6.042489790 CORE 38 h H 0.4180 38
H1 3.790203731 2.510829233 1.175142173 CORE 39 h H 0.4180 39
H1 0.107169793 0.014104680 3.692205443 CORE 40 h H 0.4180 40
H1 3.645070612 0.563227200 7.521653819 CORE 41 h H 0.4180 41
H1 8.047049962 3.059951753 7.080389030 CORE 42 h H 0.4180 42
H1 4.149676437 4.430221906 2.213041414 CORE 43 h H 0.4180 43
H1 -0.252302913 1.933497353 2.654306203 CORE 44 h H 0.4180 44
H1 7.454946818 4.401794963 8.606016563 CORE 45 h H 0.4180 45
H1 4.237173756 1.905070411 5.996026287 CORE 46 h H 0.4180 46
H1 0.339800232 0.591654142 1.128678670 CORE 47 h H 0.4180 47
H1 3.557573293 3.088378695 3.738668946 CORE 48 h H 0.4180 48
H1 1.266447662 3.995319104 7.427642250 CORE 49 h H 0.4180 49
H1 1.616207165 1.498594551 7.174400600 CORE 50 h H 0.4180 50
H1 6.528299387 0.998130001 2.307052983 CORE 51 h H 0.4180 51
H1 6.178539885 3.494854554 2.560294633 CORE 52 h H 0.4180 52
H1 6.157989079 0.745910274 7.511006115 CORE 53 h H 0.4180 53
H1 5.534131494 3.242634827 7.091036735 CORE 54 h H 0.4180 54
H1 1.636757970 4.247538831 2.223689118 CORE 55 h H 0.4180 55
H1 2.260615555 1.750814278 2.643658498 CORE 56 h H 0.4180 56
end
end
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