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0.7499998945728663 0.4206428738208032 F F F 0.0305579117295667 0.2497925966107168 0.5276550295647778 T T T 0.0297935996922637 0.7497998906096746 0.5262163870102559 T T T 0.5445682243194795 0.2498247915599767 0.5463232443180808 T T T 0.5225708196312825 0.7499919587206503 0.5423948562023393 T T T 0.7629120683583619 0.7504003991992809 0.6471073940291800 T T T 0.2380586933130973 0.2506661535470545 0.6626156652625329 T T T 0.2429945474389464 0.7505204661256505 0.6601956042419418 T T T 0.7435577503257307 0.2502938501020127 0.6591198549374886 T T T 0.8919855703853167 0.3164517349262020 0.7495245305247046 T T T -------------------------------------------------------------------------------- Ir_doped_Ta15O40_100 O Ta Ir 1.00000000000000 7.4678124583248424 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6877744140283433 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.8592518187898897 O Ta Ir 40 15 1 Selective dynamics Direct 0.6515320308125965 0.2499999999990763 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0.5024035051312236 0.2499999999990763 0.6285030115269112 T T T 0.5064208549244017 0.7499999999972360 0.6275660779399773 T T T 0.7437190799438498 0.9944760499694396 0.6677508902838029 T T T 0.7437190799438498 0.5055239500287201 0.6677508902838029 T T T 0.2863873088085414 0.9956674922948959 0.6821767478747429 T T T 0.2863873088085414 0.5043325077032638 0.6821767478747429 T T T 0.0060985884184046 0.2499999999990763 0.6869160382846118 T T T 0.0056950215461676 0.7499999999972360 0.6807182988503453 T T T 0.0356242040871635 0.2499999999990763 0.2866561237016825 F F F 0.0356242040871635 0.7499999999972360 0.2866561237016825 F F F 0.5356242040921941 0.2499999999990763 0.2990186616683701 F F F 0.5356242040921941 0.7499999999972360 0.2990186616683701 F F F 0.7674398575463925 0.2499999999990763 0.4082803601931175 F F F 0.7674398575463925 0.7499999999972360 0.4082803601931175 F F F 0.2674398575413619 0.2499999999990763 0.4206428981598052 F F F 0.2674398575413619 0.7499999999972360 0.4206428981598052 F F F 0.0393752942515454 0.2499999999990763 0.5281230523501104 T T T 0.0347489304404128 0.7499999999972360 0.5267757742503002 T T T 0.5503016989804820 0.2499999999990763 0.5461486104274372 T T T 0.5241106201470259 0.7499999999972360 0.5427135159715565 T T T 0.7668922297670078 0.7499999999972360 0.6497242479994638 T T T 0.2441752653176588 0.2499999999990763 0.6635655563781976 T T T 0.2523184773693722 0.7499999999972360 0.6601490293928860 T T T 0.7503049035783341 0.2499999999990763 0.6624922510081476 T T T -------------------------------------------------------------------------------- Ir_doped_Ta15O42_100_OH O Ta Ir H 1.00000000000000 7.4678124580000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6877744139999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.8592518190000007 O Ta Ir H 43 15 1 1 Selective dynamics Direct 0.6515321625126944 0.2499995312687631 0.2320252744354931 F F F 0.6515321625126944 0.7499998945728663 0.2320252744354931 F 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0.7500753516102444 0.6221190511826303 T T T 0.7450140415626793 0.0121352559693017 0.6556777571864488 T T T 0.7543404084946168 0.4893736431524161 0.6526628502312251 T T T 0.2739003744962685 0.9906296360684533 0.6758161997556139 T T T 0.2698843851479713 0.5107756655241386 0.6755649692452009 T T T 0.9936982367551673 0.2464894366530046 0.6814449102263935 T T T 0.9877579788268682 0.7529467428246366 0.6802894244278503 T T T 0.6733499638414279 0.2595672870178143 0.7251049470608270 T T T 0.6209358113920552 0.7412172335391024 0.7240294469542621 T T T 0.3232052028670601 0.2532604583500158 0.7437449418598457 T T T 0.0356235512737086 0.2499995312687631 0.2866560120101198 F F F 0.0356235512737086 0.7499998945728663 0.2866560120101198 F F F 0.5356240562408630 0.2499995312687631 0.2990187053408349 F F F 0.5356240562408630 0.7499998945728663 0.2990187053408349 F F F 0.7674402687845330 0.2499995312687631 0.4082801804900882 F F F 0.7674402687845330 0.7499998945728663 0.4082801804900882 F F F 0.2674397638173787 0.2499995312687631 0.4206428738208032 F F F 0.2674397638173787 0.7499998945728663 0.4206428738208032 F F F 0.0494747281331977 0.2517338815124853 0.5331693575475259 T T T 0.0018362023649104 0.7509416730489100 0.5281877230281705 T T T 0.5435460541281780 0.2504950407964857 0.5436555907243751 T T T 0.5237489891652669 0.7509593939727169 0.5424073464633735 T T T 0.7280116220348407 0.7498223165823101 0.6632268228759398 T T T 0.2483450951061764 0.2449843111900145 0.6722035582545843 T T T 0.2302535844732030 0.7476095520710355 0.6568042709605929 T T T 0.7446820644818356 0.2511489410381145 0.6587081155828453 T T T 0.3534204383862646 0.3564130279177112 0.7636078327487539 T T T -------------------------------------------------------------------------------- Ir_doped_Ta15O42_100_O O Ta Ir 1.00000000000000 7.4678124580000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6877744139999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.8592518190000007 O Ta Ir 43 15 1 Selective dynamics Direct 0.6515321625126944 0.2499995312687631 0.2320252744354931 F F F 0.6515321625126944 0.7499998945728663 0.2320252744354931 F F F 0.2923372824743780 0.2499995312687631 0.2589498739897778 F F F 0.2923372824743780 0.7499998945728663 0.2589498739897778 F F F 0.0000000000000000 0.0000000000000000 0.2814775945935111 F F F 0.0000000000000000 0.5000003633041032 0.2814775945935111 F F F 0.5000005049671543 0.0000000000000000 0.3041971227574436 F F F 0.5000005049671543 0.5000003633041032 0.3041971227574436 F F F 0.7923364483613042 0.2499995312687631 0.3267252300699681 F F F 0.7923364483613042 0.7499998945728663 0.3267252300699681 F F F 0.1515316575455401 0.2499995312687631 0.3536494429154615 F F F 0.1515316575455401 0.7499998945728663 0.3536494429154615 F F F 0.5107265375838637 0.2499995312687631 0.3805740424697461 F F F 0.5107265375838637 0.7499998945728663 0.3805740424697461 F F F 0.8030638200582416 0.0000000000000000 0.4031021497822707 F F F 0.8030638200582416 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0.1639761031749070 0.7499998945728663 0.5902547522861196 T T T 0.5031975051788755 0.2499995312687631 0.6285649785162847 T T T 0.4990465135828208 0.7499998945728663 0.6228669418176981 T T T 0.7531143250621652 0.0118184120757973 0.6531298876931214 T T T 0.7531143250621652 0.4881819512283059 0.6531298876931214 T T T 0.2758758870957880 0.9924853970668437 0.6777752958544375 T T T 0.2758758870957880 0.5075149662372667 0.6777752958544375 T T T 0.9963331102633470 0.2499995312687631 0.6818666179867474 T T T 0.9940620397888840 0.7499998945728663 0.6813143285208928 T T T 0.6733992106846042 0.2499995312687631 0.7243268740858156 T T T 0.6259324152555762 0.7499998945728663 0.7237941695183087 T T T 0.3573713403105682 0.2499995312687631 0.7386892649013925 T T T 0.0356235512737086 0.2499995312687631 0.2866560120101198 F F F 0.0356235512737086 0.7499998945728663 0.2866560120101198 F F F 0.5356240562408630 0.2499995312687631 0.2990187053408349 F F F 0.5356240562408630 0.7499998945728663 0.2990187053408349 F F F 0.7674402687845330 0.2499995312687631 0.4082801804900882 F F F 0.7674402687845330 0.7499998945728663 0.4082801804900882 F F F 0.2674397638173787 0.2499995312687631 0.4206428738208032 F F F 0.2674397638173787 0.7499998945728663 0.4206428738208032 F F F 0.0428347132753073 0.2499995312687631 0.5321936956799768 T T T 0.0138089176571958 0.7499998945728663 0.5284810084558529 T T T 0.5381934371111622 0.2499995312687631 0.5429269023993352 T T T 0.5290265663157343 0.7499998945728663 0.5425456409928893 T T T 0.7340045707403462 0.7499998945728663 0.6633643930793278 T T T 0.2457263459028701 0.2499995312687631 0.6693153104494968 T T T 0.2373676627631568 0.7499998945728663 0.6589650413014225 T T T 0.7448027176474539 0.2499995312687631 0.6574458059569195 T T T -------------------------------------------------------------------------------- Ir_doped_Ta15O42_100_OOH O Ta Ir H 1.00000000000000 7.4678124580000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6877744139999997 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.8592518190000007 O Ta Ir H 44 15 1 1 Selective dynamics Direct 0.6515321625126944 0.2499995312687631 0.2320252744354931 F F F 0.6515321625126944 0.7499998945728663 0.2320252744354931 F F F 0.2923372824743780 0.2499995312687631 0.2589498739897778 F F F 0.2923372824743780 0.7499998945728663 0.2589498739897778 F F F 0.0000000000000000 0.0000000000000000 0.2814775945935111 F F F 0.0000000000000000 0.5000003633041032 0.2814775945935111 F F F 0.5000005049671543 0.0000000000000000 0.3041971227574436 F F F 0.5000005049671543 0.5000003633041032 0.3041971227574436 F F F 0.7923364483613042 0.2499995312687631 0.3267252300699681 F F F 0.7923364483613042 0.7499998945728663 0.3267252300699681 F F F 0.1515316575455401 0.2499995312687631 0.3536494429154615 F F F 0.1515316575455401 0.7499998945728663 0.3536494429154615 F F F 0.5107265375838637 0.2499995312687631 0.3805740424697461 F F F 0.5107265375838637 0.7499998945728663 0.3805740424697461 F F F 0.8030638200582416 0.0000000000000000 0.4031021497822707 F F F 0.8030638200582416 0.5000003633041032 0.4031021497822707 F F F 0.3030646541713153 0.0000000000000000 0.4258212912374120 F F F 0.3030646541713153 0.5000003633041032 0.4258212912374120 F F F 0.0107273716969374 0.2499995312687631 0.4483493985499365 F F F 0.0107273716969374 0.7499998945728663 0.4483493985499365 F F F 0.6592450833890886 0.2499963157853992 0.4777280383502098 T T T 0.6566536148947340 0.7499957058700459 0.4756092529546189 T T T 0.2928974789440562 0.2499940892612438 0.5009430480051196 T T T 0.2949722772314786 0.7499916385693848 0.5001904350181839 T T T 0.9946811313404722 0.0029135868538497 0.5245755955655105 T T T 0.9946924173241904 0.4970750635404775 0.5245785564065920 T T T 0.5006467825898934 0.0018688709242871 0.5481457967302349 T T T 0.5006578609961789 0.4981102868082719 0.5481466011910926 T T T 0.7931690835198097 0.2499891526281621 0.5760338440649783 T T T 0.7909515873678162 0.7499935509873153 0.5691837812185002 T T T 0.1730470819317089 0.2499864405315415 0.5930113786072886 T T T 0.1606541589836928 0.7499841415914581 0.5909252164581686 T T T 0.4971289889690901 0.2499894628459524 0.6259536506123223 T T T 0.4969577079387750 0.7499821709108256 0.6220352133160274 T T T 0.7509067059812179 0.0085855271023058 0.6528163938090250 T T T 0.7509260144480085 0.4913921583838864 0.6528174776178406 T T T 0.2787699852942001 -0.0034452863864517 0.6775101808525656 T T T 0.2787705661500403 0.5034236258617616 0.6775125896812089 T T T 0.9935187552937350 0.2499864795667734 0.6790292481071627 T T T 0.9960040366530306 0.7499913933539512 0.6819588711524304 T T T 0.6595347625144227 0.2499901543997355 0.7218960266386056 T T T 0.6207799238863376 0.7499850503030291 0.7231001286613143 T T T 0.3932316610278626 0.2499669442022417 0.7860390998317003 T T T 0.2483734258679648 0.2499855529105288 0.7553180255473693 T T T 0.0356235512737086 0.2499995312687631 0.2866560120101198 F F F 0.0356235512737086 0.7499998945728663 0.2866560120101198 F F F 0.5356240562408630 0.2499995312687631 0.2990187053408349 F F F 0.5356240562408630 0.7499998945728663 0.2990187053408349 F F F 0.7674402687845330 0.2499995312687631 0.4082801804900882 F F F 0.7674402687845330 0.7499998945728663 0.4082801804900882 F F F 0.2674397638173787 0.2499995312687631 0.4206428738208032 F F F 0.2674397638173787 0.7499998945728663 0.4206428738208032 F F F 0.0355040778374066 0.2499958746237879 0.5295551687949859 T T T 0.0148173773141396 0.7499984357653955 0.5284514010579725 T T T 0.5349558894057599 0.2499870706655536 0.5429083048491617 T T T 0.5293556576321168 0.7499869556501679 0.5425549988008448 T T T 0.7330037891452026 0.7499852428943760 0.6628424945988556 T T T 0.2387052168671085 0.2499897369470847 0.6644608471861155 T T T 0.2374655313939298 0.7499878864520939 0.6595669581933830 T T T 0.7409798800634201 0.2499881522633265 0.6558640224523863 T T T 0.5029599596918318 0.2499756388031713 0.7620211735757658 T T T -------------------------------------------------------------------------------- Ir_doped_Ta15O42_100 O Ta Ir 1.00000000000000 7.4678124583248424 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.6877744140283433 0.0000000000000000 0.0000000000000000 0.0000000000000000 25.8592518187898897 O Ta Ir 42 15 1 Selective dynamics Direct 0.6515320308125965 0.2499999999990763 0.2320252744373761 F F F 0.6515320308125965 0.7499999999972360 0.2320252744373761 F F F 0.2923371138312874 0.2499999999990763 0.2589497083606389 F F F 0.2923371138312874 0.7499999999972360 0.2589497083606389 F F F 0.0000000000000000 0.0000000000000000 0.2814777795895509 F F F 0.0000000000000000 0.4999999999981597 0.2814777795895509 F F F 0.5000000000050306 0.0000000000000000 0.3041970057805088 F F F 0.5000000000050306 0.4999999999981597 0.3041970057805088 F F F 0.7923371138363180 0.2499999999990763 0.3267250770094137 F F F 0.7923371138363180 0.7499999999972360 0.3267250770094137 F F F 0.1515320308209596 0.2499999999990763 0.3536495109288111 F F F 0.1515320308209596 0.7499999999972360 0.3536495109288111 F F F 0.5107269478022687 0.2499999999990763 0.3805739448520740 F F F 0.5107269478022687 0.7499999999972360 0.3805739448520740 F F F 0.8030640616335560 0.0000000000000000 0.4031020160809788 F F F 0.8030640616335560 0.4999999999981597 0.4031020160809788 F F F 0.3030640616419120 0.0000000000000000 0.4258212422719367 F F F 0.3030640616419120 0.4999999999981597 0.4258212422719367 F F F 0.0107269478106247 0.2499999999990763 0.4483493135008487 F F F 0.0107269478106247 0.7499999999972360 0.4483493135008487 F F F 0.6626670034524214 0.2499999999990763 0.4779804139794039 T T T 0.6537813053701310 0.7499999999972360 0.4750157612995162 T T T 0.2941344212959830 0.2499999999990763 0.5008611511137657 T T T 0.2938495207662490 0.7499999999972360 0.5008143575816408 T T T 0.0005556372301091 0.0005196436785756 0.5246152492220797 T T T 0.0005556372301091 0.4994803563195840 0.5246152492220797 T T T 0.5047026534350153 0.0000224164776579 0.5481771161907741 T T T 0.5047026534350153 0.4999775835205018 0.5481771161907741 T T T 0.7980362764946984 0.2499999999990763 0.5746724843918894 T T T 0.7979757475501793 0.7499999999972360 0.5693118205875568 T T T 0.1733584520708170 0.2499999999990763 0.5917879011630054 T T T 0.1678522747476111 0.7499999999972360 0.5936256949202651 T T T 0.5021489084926661 0.2499999999990763 0.6245927016291802 T T T 0.5035530512522073 0.7499999999972360 0.6245422319478582 T T T 0.7577807110301450 0.0088827995579776 0.6529811928501330 T T T 0.7577807110301450 0.4911172004401820 0.6529811928501330 T T T 0.2825774938540243 0.0019500479990423 0.6795251443897654 T T T 0.2825774938540243 0.4980499519991174 0.6795251443897654 T T T 0.9979844121717149 0.2499999999990763 0.6813939253526082 T T T 0.0049611377579349 0.7499999999972360 0.6840493073089315 T T T 0.6512739535352239 0.2499999999990763 0.7207803377423595 T T T 0.6309253983991896 0.7499999999972360 0.7249011391971341 T T T 0.0356242040871635 0.2499999999990763 0.2866561237016825 F F F 0.0356242040871635 0.7499999999972360 0.2866561237016825 F F F 0.5356242040921941 0.2499999999990763 0.2990186616683701 F F F 0.5356242040921941 0.7499999999972360 0.2990186616683701 F F F 0.7674398575463925 0.2499999999990763 0.4082803601931175 F F F 0.7674398575463925 0.7499999999972360 0.4082803601931175 F F F 0.2674398575413619 0.2499999999990763 0.4206428981598052 F F F 0.2674398575413619 0.7499999999972360 0.4206428981598052 F F F 0.0249703749902943 0.2499999999990763 0.5285511574072473 T T T 0.0362258729047675 0.7499999999972360 0.5280395476413752 T T T 0.5315743731376046 0.2499999999990763 0.5424999610152162 T T T 0.5491361352762009 0.7499999999972360 0.5445169495544901 T T T 0.7417982426102929 0.7499999999972360 0.6647049773217365 T T T 0.2385869376735762 0.2499999999990763 0.6611154384449659 T T T 0.2470209979517042 0.7499999999972360 0.6618406524764104 T T T 0.7435897186280050 0.2499999999990763 0.6570207821841615 T T T --------------------------------------------------------------------------------