TITLE name: Lei Lu Model A * Ti K edge energy = 4966.0 eV EDGE K S02 0.7 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 *** ixc=0 means to use Hedin-Lundqvist * ixc [ Vr Vi ] EXCHANGE 0 0.0 0.0 2 *** Radius of small cluster for *** self-consistency calculation *** A sphere including 2 shells is *** a good choice *** l_scf = 0 for a solid, 1 for a molecule * r_scf [ l_scf n_scf ca ] SCF 4.0 0 30 0.2 1 *** Upper limit of XANES calculation. *** This *must* be uncommented to *** make Feff calculate full multiple *** scattering rather than a path expansion * kmax [ delta_k delta_e ] *XANES 4.0 *** Radius of cluster for Full Multiple *** Scattering calculation *** l_fms = 0 for a solid, 1 for a molecule * r_fms l_fms *FMS 4.26146 0 *** Energy grid over which to calculate *** DOS functions * emin emax eimag *LDOS -30 20 0.1 *** for EXAFS: RMAX 6.0 and uncomment *** the EXAFS card CFAVERAGE 1 0 0 EXAFS 15.0 RPATH 6.0 POTENTIALS 1 22 Ti 2 2 2 8 O 2 2 3 1 H 1 1 ATOMS -5.88093 -7.66468 -7.65152 1 Ti -1.96924 -7.70566 -7.55199 1 Ti -10.40389 -3.66990 -7.76888 1 Ti -6.30050 -3.97120 -7.69783 1 Ti -2.07178 -3.94086 -7.66107 1 Ti 5.96143 7.79907 -7.67113 1 Ti 2.04635 7.83673 -7.54472 1 Ti 10.48930 3.79134 -7.77111 1 Ti 6.38789 4.09169 -7.70783 1 Ti 2.15706 4.07975 -7.66146 1 Ti -1.95761 7.84110 -7.54575 1 Ti -2.07285 4.07752 -7.66274 1 Ti -5.87172 7.79770 -7.65668 1 Ti -10.36922 3.70944 -7.68508 1 Ti -6.30457 4.06521 -7.66676 1 Ti 6.12484 -7.89016 -7.87965 1 Ti 2.02315 -7.66480 -7.52266 1 Ti 10.46569 -3.67273 -7.77746 1 Ti 6.37334 -3.99894 -7.70402 1 Ti 2.15201 -3.93867 -7.65433 1 Ti -10.42194 0.03702 -7.65996 1 Ti 10.51327 0.06350 -7.66710 1 Ti -6.31068 0.05352 -7.67850 1 Ti 6.40006 0.05750 -7.67532 1 Ti -2.07352 0.07154 -7.64620 1 Ti 2.16487 0.07034 -7.64609 1 Ti -10.47777 -5.82076 -1.36052 1 Ti -8.55923 -6.36075 -3.41888 1 Ti -5.84633 -10.49640 -0.90719 1 Ti -4.09849 -10.57889 -3.38882 1 Ti -8.18817 -8.19565 -5.68355 1 Ti -1.98152 -10.63258 -1.02289 1 Ti 10.57831 5.95527 -1.36252 1 Ti 8.65460 6.49592 -3.42253 1 Ti 5.93917 10.62400 -0.93336 1 Ti 4.18940 10.71342 -3.40342 1 Ti 8.26654 8.32596 -5.68075 1 Ti 2.08149 10.77231 -1.02757 1 Ti -1.97014 10.77191 -1.03035 1 Ti -10.49382 5.95840 -1.32900 1 Ti -8.56469 6.50527 -3.39731 1 Ti -5.83000 10.61808 -0.90779 1 Ti -4.09245 10.71569 -3.39473 1 Ti -8.17569 8.36184 -5.65908 1 Ti 10.58736 -5.81236 -1.34985 1 Ti 8.66124 -6.34949 -3.39617 1 Ti 5.93829 -10.47970 -0.94267 1 Ti 4.17585 -10.58746 -3.40556 1 Ti 8.24159 -8.20500 -5.60108 1 Ti 2.07844 -10.63223 -1.02529 1 Ti 0.04275 -10.58309 -3.43194 1 Ti 0.04710 10.72650 -3.43964 1 Ti -6.40729 -6.39706 -1.10178 1 Ti -6.38635 -8.56756 1.18488 1 Ti -2.07955 -8.52908 1.22176 1 Ti -4.23127 -6.33322 -3.32154 1 Ti -2.09750 -6.36634 -1.04832 1 Ti 6.50941 6.53153 -1.10515 1 Ti 6.50077 8.70032 1.15791 1 Ti 2.19244 8.67027 1.22293 1 Ti 4.32800 6.46840 -3.32565 1 Ti 2.19764 6.50611 -1.05186 1 Ti -2.07740 8.67053 1.21110 1 Ti -2.09778 6.50708 -1.05239 1 Ti -6.41864 6.53477 -1.09279 1 Ti -6.38634 8.70028 1.18187 1 Ti -4.23564 6.47348 -3.32026 1 Ti 6.51211 -6.38866 -1.09742 1 Ti 6.50682 -8.56143 1.15174 1 Ti 2.19422 -8.53095 1.22337 1 Ti 4.33293 -6.33946 -3.32109 1 Ti 2.19818 -6.36788 -1.04978 1 Ti 0.04277 -6.32213 -3.28249 1 Ti 0.04709 6.46186 -3.28715 1 Ti -4.11843 -8.39548 -5.61318 1 Ti 4.20280 8.52412 -5.62215 1 Ti -4.11095 8.53018 -5.61679 1 Ti 4.18867 -8.40140 -5.62532 1 Ti 0.03891 -8.36420 -5.55989 1 Ti 0.04639 8.50653 -5.56753 1 Ti -10.67430 -1.95235 -1.14495 1 Ti -10.67147 -4.10426 1.11359 1 Ti -6.40780 -2.08045 -1.05951 1 Ti -6.41289 -4.23157 1.15921 1 Ti -8.54857 -2.05188 -3.29963 1 Ti -2.10342 -4.21943 1.15753 1 Ti -4.24687 -2.06374 -3.24271 1 Ti -8.52374 -4.09596 -5.56472 1 Ti -2.10379 -2.07395 -1.04040 1 Ti 10.77142 2.08867 -1.14027 1 Ti 10.76928 4.23531 1.12011 1 Ti 6.50696 2.21988 -1.05236 1 Ti 6.51717 4.37336 1.18081 1 Ti 8.64427 2.19265 -3.29592 1 Ti 2.20773 4.36027 1.15728 1 Ti 4.34034 2.20222 -3.24078 1 Ti 8.61375 4.22871 -5.56785 1 Ti 2.20316 2.21480 -1.03908 1 Ti -2.10534 4.36023 1.15740 1 Ti -2.10638 2.21619 -1.03905 1 Ti -10.67753 2.09815 -1.14015 1 Ti -10.67841 4.22927 1.16361 1 Ti -6.41198 2.22060 -1.05544 1 Ti -6.41937 4.37230 1.18023 1 Ti -8.55058 2.20137 -3.31005 1 Ti -4.24801 2.20608 -3.23917 1 Ti -8.52455 4.28033 -5.57874 1 Ti 10.77506 -1.95041 -1.14059 1 Ti 6.50810 -2.08001 -1.05192 1 Ti 8.64405 -2.05532 -3.29608 1 Ti 4.34070 -2.06896 -3.23988 1 Ti 2.20358 -2.07589 -1.03936 1 Ti 10.77275 -4.09486 1.12129 1 Ti 6.51899 -4.23153 1.18175 1 Ti 2.21012 -4.21902 1.15489 1 Ti 8.60696 -4.10489 -5.56281 1 Ti 0.04747 -2.05713 -3.22608 1 Ti 0.04626 2.19686 -3.22611 1 Ti -4.21934 -4.12424 -5.48064 1 Ti 4.31081 4.25738 -5.48333 1 Ti -4.22096 4.26245 -5.47363 1 Ti 4.30963 -4.13212 -5.47807 1 Ti 0.04097 -4.10811 -5.45533 1 Ti 0.04532 4.24769 -5.45914 1 Ti -10.69769 0.06591 1.22861 1 Ti 10.79926 0.06961 1.23540 1 Ti -6.41185 0.07002 1.15651 1 Ti 6.51220 0.07030 1.15478 1 Ti -2.10338 0.07161 1.14995 1 Ti -8.49621 0.07796 -5.51686 1 Ti 2.20597 0.07113 1.15612 1 Ti 8.58886 0.06481 -5.50674 1 Ti -4.22776 0.07009 -5.43945 1 Ti 4.31710 0.06510 -5.43859 1 Ti 0.04534 0.07010 -5.42380 1 Ti -8.37755 -6.32513 5.59272 1 Ti -4.06227 -10.36743 5.97629 1 Ti -8.35901 -8.28387 3.26602 1 Ti -1.82780 -9.76249 8.14118 1 Ti 8.42239 6.46475 5.62962 1 Ti 3.94674 10.42774 5.75240 1 Ti 8.49447 8.41860 3.26955 1 Ti 1.94235 9.84588 8.07781 1 Ti -1.88203 9.85658 8.06883 1 Ti -8.44979 6.47824 5.65849 1 Ti -3.87306 10.46640 5.73964 1 Ti -8.34983 8.43560 3.42477 1 Ti 8.44499 -6.32824 5.62227 1 Ti 3.94669 -10.28389 5.72964 1 Ti 8.50218 -8.27857 3.25957 1 Ti 1.98279 -9.70822 8.05463 1 Ti -0.01037 -10.35823 5.87963 1 Ti 0.02414 10.50117 5.86835 1 Ti -6.29297 -5.91368 7.94041 1 Ti -4.19426 -6.19220 5.63538 1 Ti -2.02638 -5.96333 7.82261 1 Ti 6.24149 5.68754 7.65354 1 Ti 4.30004 6.37232 5.63614 1 Ti 2.16671 6.10900 7.80530 1 Ti -2.13869 6.10719 7.80238 1 Ti -6.23475 5.74561 7.51832 1 Ti -4.23457 6.39070 5.59706 1 Ti 6.28320 -5.53793 7.63617 1 Ti 4.33069 -6.23567 5.62678 1 Ti 2.23137 -5.97278 7.79603 1 Ti 0.07247 -6.19682 5.60441 1 Ti 0.03565 6.34943 5.60883 1 Ti -4.22068 -8.48450 3.49396 1 Ti 4.36046 8.63065 3.47410 1 Ti -4.22930 8.63579 3.45207 1 Ti 4.37391 -8.49478 3.46553 1 Ti 0.05705 -8.46175 3.49054 1 Ti 0.05245 8.61073 3.48707 1 Ti -10.40696 -1.79902 7.83301 1 Ti -6.30855 -1.98352 7.77785 1 Ti -8.53563 -2.04375 5.61675 1 Ti -4.22795 -2.02735 5.54611 1 Ti -8.59498 -4.20164 3.38129 1 Ti -2.06320 -1.96393 7.75868 1 Ti 10.51002 1.87121 7.85090 1 Ti 6.41373 2.07514 7.77049 1 Ti 8.63680 2.17297 5.63163 1 Ti 4.32718 2.17398 5.56406 1 Ti 8.71094 4.34167 3.41549 1 Ti 2.17449 2.09372 7.77041 1 Ti -2.07152 2.10680 7.76334 1 Ti -10.39187 1.83533 7.86440 1 Ti -6.30107 2.02786 7.76840 1 Ti -8.52494 2.14661 5.64452 1 Ti -4.22549 2.16798 5.55786 1 Ti -8.59367 4.33215 3.44116 1 Ti 10.51607 -1.73785 7.84090 1 Ti 6.41900 -1.92920 7.77027 1 Ti 8.64042 -2.03392 5.62923 1 Ti 4.33273 -2.03083 5.56237 1 Ti 2.18377 -1.94664 7.76408 1 Ti 8.71533 -4.20133 3.41367 1 Ti 0.06018 -2.00740 5.54390 1 Ti 0.05108 2.15435 5.54734 1 Ti -4.25262 -4.19146 3.36246 1 Ti 4.33835 4.33881 3.38553 1 Ti -4.24532 4.34135 3.37273 1 Ti 4.34474 -4.19851 3.38180 1 Ti 0.06044 -4.18057 3.34812 1 Ti 0.05035 4.32513 3.35159 1 Ti -8.56439 0.06655 3.38608 1 Ti 8.65573 0.06961 3.38457 1 Ti -4.25000 0.07326 3.34193 1 Ti 4.36372 0.07043 3.34768 1 Ti 0.05114 0.07324 3.34003 1 Ti -10.67741 -4.02419 -5.78279 2 O -10.86096 -5.21734 -8.95026 2 O -6.22600 -8.35234 -5.77899 2 O -7.69980 -8.54504 -7.61475 2 O -2.03759 -8.33903 -5.61096 2 O -3.94511 -8.32824 -7.77207 2 O 10.76722 4.16113 -5.78785 2 O 10.89019 5.34459 -8.96876 2 O 6.30729 8.49356 -5.80196 2 O 7.78333 8.67572 -7.61387 2 O 2.12263 8.44974 -5.59527 2 O 4.02012 8.45525 -7.77954 2 O -2.03050 8.45094 -5.59506 2 O -10.67693 4.19592 -5.75030 2 O -10.86640 5.23229 -8.88920 2 O -6.21547 8.50927 -5.79238 2 O -7.70405 8.65522 -7.60489 2 O -3.93269 8.46199 -7.77391 2 O 10.62859 -5.19509 -9.06691 2 O 10.75880 -4.04635 -5.79641 2 O 6.20460 -9.33716 -9.44360 2 O 6.29808 -8.48126 -5.83109 2 O 8.25332 -8.07590 -7.60787 2 O 2.11299 -8.27017 -5.57465 2 O 3.98244 -8.29921 -7.78498 2 O 0.03709 -8.26119 -7.72271 2 O 0.04530 8.40504 -7.72995 2 O -6.36979 -4.15900 -5.54045 2 O -8.41780 -3.83384 -7.68033 2 O -2.08895 -4.08866 -5.51250 2 O -4.18923 -3.96413 -7.62689 2 O 6.46035 4.28149 -5.55364 2 O 8.50479 3.95397 -7.68800 2 O 2.17748 4.23347 -5.51400 2 O 4.27586 4.09230 -7.63179 2 O -2.08707 4.23558 -5.51326 2 O -6.37305 4.30127 -5.53518 2 O -8.42793 4.17339 -7.75976 2 O -4.19151 4.08076 -7.61429 2 O 6.45595 -4.15835 -5.54769 2 O 8.48604 -3.84262 -7.68879 2 O 2.17449 -4.10807 -5.50701 2 O 4.26720 -3.97339 -7.62520 2 O 0.04039 -3.94398 -7.60417 2 O 0.04258 4.09224 -7.61130 2 O -10.65365 0.07254 -5.65662 2 O -6.36019 0.07514 -5.52507 2 O -8.43453 0.05968 -7.67526 2 O -2.09054 0.06923 -5.48616 2 O -4.19434 0.06293 -7.59903 2 O 10.74661 0.06379 -5.65927 2 O 6.45077 0.06451 -5.51995 2 O 8.52464 0.06694 -7.66653 2 O 2.18032 0.06856 -5.48654 2 O 4.28478 0.06412 -7.59749 2 O 0.04560 0.07096 -7.58372 2 O -6.25711 -5.91382 -8.60382 2 O -2.03431 -5.91449 -8.50761 2 O -10.92033 -1.79615 -8.39896 2 O -6.26148 -1.95255 -8.53352 2 O -2.06482 -1.93011 -8.51380 2 O 6.33906 6.03942 -8.60840 2 O 2.12006 6.05276 -8.51270 2 O 10.99359 1.90951 -8.39983 2 O 6.34464 2.06588 -8.53079 2 O 2.15959 2.07124 -8.51431 2 O -6.19252 6.01377 -8.56978 2 O -2.04110 6.05376 -8.50706 2 O -10.90023 1.87231 -8.39042 2 O -6.29396 2.06066 -8.52386 2 O -2.07108 2.07012 -8.51912 2 O 10.96132 -1.78778 -8.40701 2 O 6.34108 -1.96272 -8.50677 2 O 2.15819 -1.93088 -8.51247 2 O 6.21807 -5.89912 -8.70813 2 O 2.10176 -5.90085 -8.52148 2 O -10.76518 -4.19276 3.26148 2 O -11.09029 -6.13610 0.53824 2 O -6.34761 -10.72771 1.05036 2 O -6.38833 -8.57163 3.38956 2 O -8.55028 -8.59171 1.27633 2 O -2.08357 -8.46898 3.41349 2 O -4.23169 -8.56769 1.28970 2 O 10.87909 4.31376 3.26909 2 O 11.18223 6.26701 0.54029 2 O 6.46446 10.86058 1.01635 2 O 6.52043 8.70466 3.33962 2 O 8.66743 8.71833 1.26658 2 O 2.20725 8.62293 3.42872 2 O 4.34132 8.69807 1.27063 2 O -2.09058 8.62849 3.40723 2 O -10.76397 4.29233 3.32281 2 O -11.08793 6.26176 0.58073 2 O -6.33457 10.86170 1.04947 2 O -6.37289 8.67586 3.33743 2 O -8.53694 8.74696 1.40114 2 O -4.22551 8.70221 1.24538 2 O 10.88348 -4.17134 3.26915 2 O 11.18604 -6.12918 0.55226 2 O 6.47068 -10.72160 1.00509 2 O 6.53057 -8.57015 3.32895 2 O 8.67399 -8.57756 1.25688 2 O 2.21566 -8.49032 3.43027 2 O 4.34510 -8.56081 1.26432 2 O 0.05956 -8.53404 1.30432 2 O 0.05902 8.67811 1.30160 2 O -6.41983 -4.21237 3.34689 2 O -8.55920 -4.19348 1.21970 2 O -2.09620 -4.19621 3.32578 2 O -4.25952 -4.23565 1.19327 2 O 6.52039 4.36663 3.38709 2 O 8.65946 4.33860 1.25246 2 O 2.19474 4.33584 3.31718 2 O 4.36740 4.37646 1.21139 2 O -2.09742 4.33197 3.32260 2 O -6.41491 4.37099 3.37359 2 O -8.56769 4.33461 1.27349 2 O -4.26438 4.37382 1.20032 2 O 6.52514 -4.22592 3.38732 2 O 8.66212 -4.19650 1.25088 2 O 2.20233 -4.18926 3.31125 2 O 4.37068 -4.23359 1.20888 2 O 0.05199 -4.21512 1.17936 2 O 0.05045 4.35560 1.18054 2 O -10.73437 0.06792 3.36692 2 O -6.40580 0.06703 3.32379 2 O -8.57512 0.07372 1.21691 2 O -2.09965 0.07370 3.31131 2 O -4.25739 0.07381 1.17676 2 O 10.82550 0.06991 3.37796 2 O 6.50853 0.07025 3.31086 2 O 8.67807 0.07016 1.21480 2 O 2.20705 0.07154 3.32708 2 O 4.35636 0.06980 1.18098 2 O 0.05306 0.07271 1.17598 2 O -10.71591 -2.00122 -3.28284 2 O -8.57341 -6.45332 -1.23003 2 O -11.21451 -4.00086 -0.94652 2 O -10.72055 -6.37088 -3.30145 2 O -6.39140 -6.35443 -3.30939 2 O -8.59874 -4.20824 -3.37313 2 O -8.58699 -6.24820 -5.60440 2 O -4.01389 -11.17932 -1.33654 2 O -6.37678 -8.56439 -1.01056 2 O -6.12956 -11.03153 -2.83774 2 O -8.51085 -8.51230 -3.69038 2 O -2.02342 -11.11020 -3.12116 2 O -4.19479 -8.46718 -3.45060 2 O -4.10047 -10.57289 -5.55359 2 O -2.04903 -10.69776 1.13394 2 O 10.81147 2.14141 -3.27888 2 O 8.67420 6.58810 -1.23466 2 O 11.30898 4.13547 -0.94125 2 O 10.81589 6.50537 -3.30585 2 O 6.48818 6.48554 -3.31201 2 O 8.69265 4.34694 -3.37591 2 O 8.67468 6.38104 -5.61013 2 O 4.11084 11.32043 -1.35343 2 O 6.48315 8.69564 -1.03417 2 O 6.22330 11.16587 -2.86137 2 O 8.60416 8.64709 -3.69175 2 O 2.11578 11.24425 -3.12794 2 O 4.29442 8.60193 -3.46082 2 O 4.17070 10.70129 -5.56736 2 O 2.16692 10.83821 1.12984 2 O -2.01882 11.25297 -3.12791 2 O -10.71838 2.15543 -3.28295 2 O -8.58296 6.57703 -1.21031 2 O -11.22164 4.13944 -0.90030 2 O -10.72648 6.51083 -3.27243 2 O -6.39835 6.49527 -3.29850 2 O -8.59654 4.35152 -3.38035 2 O -8.59029 6.42335 -5.57239 2 O -4.00357 11.31169 -1.34239 2 O -6.41763 8.70226 -1.00977 2 O -6.12215 11.16491 -2.83450 2 O -8.51431 8.65806 -3.65960 2 O -4.19829 8.60581 -3.45525 2 O -4.07641 10.70753 -5.55913 2 O -2.05150 10.83857 1.12420 2 O 10.81130 -2.00438 -3.27981 2 O 8.67878 -6.42495 -1.21004 2 O 11.32366 -3.99426 -0.93653 2 O 10.82294 -6.34833 -3.29202 2 O 6.49442 -6.34959 -3.29867 2 O 8.69003 -4.20518 -3.37188 2 O 8.66632 -6.26018 -5.57823 2 O 4.10777 -11.18008 -1.35098 2 O 6.49169 -8.55282 -1.03677 2 O 6.21212 -11.03442 -2.86975 2 O 8.63994 -8.49376 -3.62480 2 O 2.10555 -11.12097 -3.12147 2 O 4.30322 -8.47752 -3.46413 2 O 4.09757 -10.57648 -5.57089 2 O 2.16650 -10.69906 1.13107 2 O 0.04807 -11.22450 -1.38028 2 O 0.06566 -10.53892 -5.57846 2 O 0.05519 11.37661 -1.39056 2 O 0.04680 10.68178 -5.58638 2 O -6.41906 -6.39978 1.10100 2 O -2.09870 -6.37136 1.13489 2 O -4.25615 -6.38236 -1.12953 2 O -2.05581 -8.52102 -0.95730 2 O -2.09348 -6.33260 -3.22896 2 O -4.17500 -6.26004 -5.51040 2 O 6.52584 6.53825 1.09768 2 O 2.20413 6.51213 1.13444 2 O 4.35605 6.52001 -1.13319 2 O 2.15677 8.66028 -0.95763 2 O 2.18745 6.47290 -3.23551 2 O 4.27458 6.39118 -5.51518 2 O -2.09368 6.47310 -3.23551 2 O -6.42589 6.53687 1.10599 2 O -2.09972 6.51292 1.13345 2 O -4.26045 6.52634 -1.12840 2 O -2.04645 8.65961 -0.96792 2 O -4.18556 6.39669 -5.51018 2 O 6.52575 -6.39768 1.10294 2 O 2.20683 -6.37170 1.13632 2 O 4.35686 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2 O -2.10114 2.20194 -3.20157 2 O -11.20299 2.14486 0.93813 2 O -6.41843 2.22025 1.12473 2 O -8.56454 2.18524 -1.14328 2 O -2.10935 2.21635 1.12418 2 O -4.25946 2.22944 -1.07018 2 O -6.43183 4.37690 -1.00690 2 O -6.39723 2.22790 -3.22926 2 O -8.50064 2.18234 -5.48030 2 O -2.11344 4.36320 -1.01297 2 O -4.24346 4.34194 -3.29874 2 O -4.23350 2.16967 -5.39110 2 O 11.30304 -2.00873 0.93438 2 O 6.51611 -2.07991 1.12615 2 O 2.20971 -2.07480 1.12483 2 O 8.58993 -2.02460 -5.44842 2 O 4.32150 -2.03611 -5.39396 2 O 8.66181 -2.05315 -1.13295 2 O 4.35537 -2.08771 -1.07072 2 O 6.52437 -4.23385 -1.00531 2 O 6.49104 -2.08686 -3.22369 2 O 2.21455 -4.22320 -1.01506 2 O 2.19459 -2.06406 -3.20263 2 O 4.33738 -4.20609 -3.30148 2 O 0.04453 -4.18831 -3.27945 2 O 0.04953 -2.07535 -1.06007 2 O 0.04677 -2.02209 -5.37877 2 O 0.04692 4.32837 -3.28242 2 O 0.04825 2.21669 -1.05973 2 O 0.04498 2.16213 -5.37945 2 O -11.30444 0.07166 -0.82653 2 O 11.41082 0.06957 -0.81874 2 O -6.40151 0.07063 -1.01869 2 O 6.49933 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