R_OH_init.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.359946882	0.12748887	0.542055865
Nd3	0.389880547	0.629156905	0.724893833
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.922905025	0.248847264	0.500276817
Mn57	0.800746936	0.000153754	0.499950851
Mn58	0.672542953	0.246490174	0.500400458
Mn59	0.678967292	0.751043528	0.500372554
Mn60	0.555691154	0.506347661	0.500795505
Mn61	0.296299467	0.507304153	0.500884822
Mn62	0.050944265	0.000380759	0.5005875
Mn63	0.16817974	0.747527542	0.502059099
Mn64	0.427616218	0.746506025	0.5021749
Mn65	0.423964455	0.502029569	0.581628447
Mn66	0.169644119	0.500550273	0.581621716
Mn67	0.05143499	0.249358092	0.58317999
Mn68	0.294235039	0.740111171	0.582676833
Mn69	0.554668635	0.741981913	0.582572196
Mn70	0.677249626	0.497474914	0.582996086
Mn71	0.671976406	0.002942998	0.582451744
Mn72	0.799817954	0.249202291	0.583625928
Mn73	0.923405331	0.000767336	0.582384701
Mn74	0.925462377	0.497815707	0.58308694
Mn75	0.799723961	0.749789588	0.582788333
Mn76	0.044150855	0.746529118	0.583725197
Mn77	0.549636526	0.257745	0.587610277
Mn78	0.1723974	0.989433444	0.585455748
Mn79	0.425848875	0.969549553	0.588424788
Mn80	0.297048913	0.269572815	0.594772853
Mn81	0.297789124	0.491479132	0.661798412
Mn82	0.421990462	0.759773557	0.661612737
Mn83	0.173148727	0.748020426	0.665818207
Mn84	0.547990821	0.494928956	0.664259995
Mn85	0.047285798	-0.001256532	0.665473025
Mn86	0.801255595	1.001853798	0.66453072
Mn87	0.923308518	0.250217653	0.667321671
Mn88	0.925727202	0.745661623	0.66744579
Mn89	0.803010306	0.496374868	0.665812009
Mn90	0.675207021	0.759521194	0.663714998
Mn91	0.675780293	0.252208048	0.668180335
Mn92	0.555328658	0.005396505	0.666081293
Mn93	0.292300344	-0.001034402	0.666699311
Mn94	0.052728159	0.499659706	0.669265721
Mn95	0.169371841	0.249670343	0.671012552
Mn96	0.426041734	0.248397513	0.672460268
Mn97	0.423371144	-0.001418275	0.728642945
Mn98	0.17074119	0.004213013	0.753005307
Mn99	0.065018459	0.754995987	0.753019303
Mn100	0.293447716	0.230379833	0.757037279
Mn101	0.544446382	0.210695744	0.759817608
Mn102	0.685760521	1.00296928	0.75108524
Mn103	0.676752072	0.624841304	0.715482676
Mn104	0.814934006	0.7651823	0.757900404
Mn105	0.91525515	0.507906674	0.74621208
Mn106	0.928166694	1.008057608	0.742581641
Mn107	0.78969004	0.254459226	0.753105092
Mn108	0.039476	0.253494553	0.7545435
Mn109	0.56110739	0.785948736	0.764572495
Mn110	0.19536887	0.478936069	0.753041248
Mn111	0.502455547	0.407644806	0.744375969
Mn112	0.308207648	0.787652077	0.77293228
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921478608	0.597746866	0.500626748
O104	0.679070561	0.599349995	0.500624605
O105	0.426851453	0.894099715	0.500154293
O106	0.672316124	0.093349422	0.50047996
O107	0.674098767	0.403923971	0.500716399
O108	0.925230828	0.096576565	0.501092913
O109	0.169495102	0.59851856	0.5013522
O110	0.426437862	0.599905155	0.501501015
O111	0.678767663	0.901449294	0.501406428
O112	0.187897998	0.09008078	0.502245749
O113	0.299529403	0.281670957	0.526499572
O114	0.534792812	0.243986132	0.530625575
O115	0.051574746	0.250181976	0.531614577
O116	0.798069639	0.248896045	0.532610119
O117	0.801888864	0.751425978	0.53253971
O118	0.553902628	0.748145197	0.532885326
O119	0.044359987	0.751006515	0.533093683
O120	0.297529707	0.747160914	0.533233157
O121	0.298169157	0.500367777	0.550064187
O122	0.045216533	0.496186857	0.550074553
O123	0.552790488	0.499404675	0.550923873
O124	0.800089409	0.496695516	0.550886003
O125	0.798197735	0.000941381	0.550574758
O126	0.051701036	0.999948251	0.551477045
O127	0.535711844	0.005522041	0.551901626
O128	0.299361758	0.969579459	0.555221654
O129	0.188785931	0.158954964	0.582298037
O130	0.676667805	0.347742775	0.583357801
O131	0.425252077	0.648595137	0.58230072
O132	0.167958695	0.649573293	0.581289007
O133	0.925309443	0.152800952	0.583460644
O134	0.673485273	0.844404622	0.582657208
O135	0.670792263	0.155852148	0.583882835
O136	0.42392252	0.354027517	0.584056383
O137	0.678793481	0.64952597	0.583444596
O138	0.921401038	0.650897284	0.583368695
O139	0.925765436	0.344620653	0.583895921
O140	0.170605233	0.351073022	0.584412756
O141	0.923475176	0.846027608	0.58431484
O142	0.425361075	0.829849033	0.585639575
O143	0.169413451	0.838870366	0.585382444
O144	0.422831499	0.168928559	0.594460941
O145	0.29655229	0.498360256	0.612107732
O146	0.548831398	0.498073566	0.615178219
O147	0.798500081	-2.38996E-05	0.614138409
O148	0.050065284	0.501407436	0.614734993
O149	0.802121828	0.497181326	0.615955707
O150	0.044947158	0.002767097	0.615342478
O151	0.550099829	-0.003051785	0.616830036
O152	0.301690794	-0.003368478	0.617898674
O153	0.292554547	0.74092365	0.631879331
O154	0.552527554	0.749866706	0.633000398
O155	0.046771989	0.739927189	0.63478045
O156	0.79923126	0.252935967	0.634947751
O157	0.050703893	0.251664776	0.635814275
O158	0.800045523	0.74951564	0.634214903
O159	0.548160359	0.257201548	0.638252438
O160	0.298076406	0.259492413	0.641731924
O161	0.421449552	0.591167983	0.66533735
O162	0.169951617	0.901355814	0.662952313
O163	0.429635683	0.910059843	0.672566768
O164	0.922911689	0.90167045	0.667805742
O165	0.175596825	0.401255589	0.673690411
O166	0.925002853	0.403255626	0.671664275
O167	0.924257201	0.096565109	0.667735418
O168	0.677605974	0.100358389	0.664702399
O169	0.42535968	0.401490059	0.673613149
O170	0.674457805	0.597817632	0.6661912
O171	0.676062859	0.904723988	0.666439064
O172	0.926254988	0.594867311	0.670049012
O173	0.171512463	0.096059679	0.665679004
O174	0.422989426	0.095416992	0.674535307
O175	0.675054349	0.403435427	0.66788825
O176	0.183083658	0.59456029	0.672991462
O177	0.302911672	0.760009539	0.69543588
O178	0.560944934	0.733224256	0.703853937
O179	0.052556886	0.751016898	0.699182688
O180	0.785703201	0.738202726	0.701290153
O181	0.798517281	0.24910402	0.699713035
O182	0.550715472	0.251722909	0.703286687
O183	0.043894769	0.247647181	0.701100957
O184	0.296732582	0.245176212	0.704166856
O185	0.276072376	-0.014036938	0.716417202
O186	0.056118325	1.000727117	0.716688776
O187	0.572696799	0.006881718	0.716836418
O188	0.797712014	0.997149353	0.716706494
O189	0.782460539	0.516810594	0.717675544
O190	0.062225163	0.503014246	0.729862811
O191	0.556438092	0.522243602	0.717128283
O192	0.354107848	0.474715879	0.746529513
O193	0.207301091	0.667840834	0.760345597
O194	0.696169296	0.869514287	0.769441765
O195	0.411563141	0.118805058	0.758959231
O196	0.159497366	0.146911386	0.764745422
O197	0.929858335	0.656804213	0.760737823
O198	0.641452895	0.331251861	0.761269674
O199	0.680094537	0.675227618	0.761541105
O200	0.434246104	0.885341465	0.763276469
O201	0.685024403	0.139218721	0.766435312
O202	0.918270818	0.152614584	0.759246382
O203	0.939592399	0.860391983	0.75923953
O204	0.17199458	0.865257559	0.771149956
O205	0.911837659	0.35796932	0.759634618
O206	0.42766256	0.30562763	0.771158605
O207	0.174315248	0.338644936	0.765135971
O208	0.438366005	0.70034929	0.777757574
O209	0.56110739	0.785948736	0.814572495
H1	0.56110739	0.785948736	0.844572495
			
R_OOH_init.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360137306	0.127455423	0.541996854
Nd3	0.412531532	0.643832159	0.729935732
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.923038086	0.248851207	0.500243565
Mn57	0.800864562	0.000230123	0.499943467
Mn58	0.672681103	0.246507988	0.50038371
Mn59	0.679210931	0.750993337	0.500240585
Mn60	0.555688222	0.50642812	0.50075223
Mn61	0.296263025	0.507291957	0.500907139
Mn62	0.051050168	0.000441332	0.500582436
Mn63	0.168032197	0.747419864	0.502027814
Mn64	0.427633309	0.74646226	0.502089959
Mn65	0.423930924	0.50238756	0.581824917
Mn66	0.171727415	0.501267053	0.582278153
Mn67	0.052084006	0.249947662	0.58307534
Mn68	0.296669128	0.740945716	0.58266704
Mn69	0.555709235	0.742266459	0.581897332
Mn70	0.677672027	0.498125465	0.582630449
Mn71	0.672577458	0.003279354	0.582330301
Mn72	0.800336593	0.249699936	0.583417649
Mn73	0.924188567	0.001272229	0.582430025
Mn74	0.926514124	0.498196505	0.582964517
Mn75	0.80122927	0.750221203	0.582515699
Mn76	0.045823911	0.747121207	0.583822872
Mn77	0.550210861	0.25810139	0.587033421
Mn78	0.172883733	0.989770231	0.585492852
Mn79	0.426050176	0.969830654	0.588393966
Mn80	0.297684787	0.270524611	0.594323465
Mn81	0.300330001	0.495411519	0.66392448
Mn82	0.425649758	0.753821939	0.662199424
Mn83	0.17560923	0.748057248	0.666452798
Mn84	0.55099365	0.498815043	0.663677595
Mn85	0.048440168	-0.000726807	0.665741167
Mn86	0.801283777	1.002162414	0.664549073
Mn87	0.923990809	0.250265786	0.66697329
Mn88	0.92705394	0.747229927	0.667005935
Mn89	0.804479978	0.497422614	0.664881432
Mn90	0.676065646	0.760373813	0.66218104
Mn91	0.676346248	0.252488775	0.667676681
Mn92	0.554142179	0.003144576	0.665887566
Mn93	0.294026486	-0.00214155	0.666798119
Mn94	0.052725823	0.500387763	0.668602008
Mn95	0.170290494	0.250501471	0.670693453
Mn96	0.427076487	0.248211539	0.671308168
Mn97	0.422852159	-0.006221018	0.732164945
Mn98	0.169975577	0.00538175	0.752916289
Mn99	0.062203646	0.755692294	0.75304456
Mn100	0.292656968	0.232473	0.755830558
Mn101	0.544449935	0.211271591	0.759521232
Mn102	0.682528559	0.998832022	0.75059862
Mn103	0.682076582	0.627489114	0.714361903
Mn104	0.8094387	0.765121129	0.758417415
Mn105	0.915952193	0.508320878	0.746802808
Mn106	0.926650385	1.006995869	0.742979883
Mn107	0.789371402	0.252358462	0.752648174
Mn108	0.03999498	0.255214145	0.753973939
Mn109	0.553697208	0.794465905	0.78621015
Mn110	0.197313991	0.483740862	0.746959474
Mn111	0.501750636	0.40491623	0.738278567
Mn112	0.299972581	0.785823124	0.777643926
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921549215	0.597702431	0.50054051
O104	0.679280444	0.599287439	0.500457515
O105	0.426847058	0.894042855	0.500244004
O106	0.672381484	0.093370279	0.500442151
O107	0.674168141	0.403976777	0.500830015
O108	0.925387387	0.096632205	0.501035528
O109	0.169534689	0.5984974	0.501207361
O110	0.426330342	0.59988245	0.501407055
O111	0.678883552	0.901447912	0.501493606
O112	0.187954828	0.090144686	0.502179809
O113	0.299544751	0.281782878	0.526576654
O114	0.535176166	0.24397975	0.530764731
O115	0.051753323	0.250178519	0.531572714
O116	0.798361589	0.248734928	0.532531426
O117	0.802213928	0.750947162	0.532428758
O118	0.554597474	0.747011644	0.53250091
O119	0.044880313	0.750220312	0.53314783
O120	0.297157584	0.746194691	0.533354161
O121	0.298300047	0.501334517	0.550332689
O122	0.046968141	0.49788117	0.550338011
O123	0.552873548	0.500449121	0.550813618
O124	0.801087727	0.497518884	0.550737163
O125	0.798914501	0.001833434	0.550556062
O126	0.052315995	1.000631636	0.551502279
O127	0.536083149	0.006358853	0.551815599
O128	0.299252125	0.969994718	0.555133853
O129	0.189276106	0.159717998	0.582269914
O130	0.677037605	0.348277944	0.582908989
O131	0.42596865	0.649093959	0.582492826
O132	0.170219985	0.650373047	0.582835275
O133	0.926050333	0.153383166	0.583567216
O134	0.674543089	0.844559662	0.582168925
O135	0.671400977	0.156396145	0.583802589
O136	0.424743814	0.354693689	0.583708847
O137	0.680073604	0.649982783	0.583366746
O138	0.923015739	0.651369522	0.583612927
O139	0.926478193	0.345150014	0.5835446
O140	0.171272793	0.351967186	0.58421862
O141	0.924827219	0.846539453	0.583784171
O142	0.427069746	0.830437267	0.583584377
O143	0.17120565	0.839304193	0.585503182
O144	0.423195154	0.169821285	0.594278752
O145	0.298529709	0.498669219	0.612853931
O146	0.549311467	0.499890714	0.614963057
O147	0.799033894	0.000486678	0.614158188
O148	0.050790883	0.500796932	0.615347728
O149	0.80261312	0.496435828	0.61534972
O150	0.045797343	0.00246956	0.615496691
O151	0.550707992	-0.003140525	0.616657707
O152	0.301626698	-0.003342805	0.617843055
O153	0.299086654	0.74762128	0.632807076
O154	0.552455777	0.751412319	0.631680775
O155	0.049247818	0.743785824	0.634961764
O156	0.799609188	0.252851976	0.634648059
O157	0.051595262	0.2526192	0.635577762
O158	0.802485352	0.75214146	0.633434262
O159	0.549684671	0.257685839	0.637481853
O160	0.298407857	0.26208246	0.641205358
O161	0.423210126	0.596604127	0.66696111
O162	0.171423941	0.901317252	0.66403437
O163	0.428347752	0.904612023	0.670748791
O164	0.923638383	0.902554491	0.668090568
O165	0.176824064	0.402970712	0.674523469
O166	0.925430753	0.403803931	0.670819034
O167	0.92453718	0.096874242	0.667772469
O168	0.67633259	0.099789264	0.665305952
O169	0.429870584	0.403545526	0.673207652
O170	0.678046616	0.599615521	0.664540862
O171	0.676760828	0.904642443	0.665868171
O172	0.927023689	0.596016795	0.668152649
O173	0.173255978	0.096205121	0.665803434
O174	0.424076525	0.094408369	0.673103202
O175	0.675776152	0.405038199	0.667340959
O176	0.180652039	0.595822215	0.671264838
O177	0.307685004	0.753196018	0.69629331
O178	0.558627768	0.737443207	0.697827662
O179	0.053126376	0.75134507	0.699089504
O180	0.785750667	0.740325562	0.700279482
O181	0.798964243	0.24984117	0.699252524
O182	0.550643109	0.253342238	0.702606573
O183	0.0444425	0.24773351	0.700624791
O184	0.298613216	0.245182932	0.703221801
O185	0.27816326	-0.014402308	0.716849981
O186	0.055610775	1.001890007	0.716983531
O187	0.569207938	0.003334434	0.717085446
O188	0.796128339	0.996029744	0.716803359
O189	0.786053892	0.519906411	0.716306437
O190	0.058022231	0.505743145	0.725786124
O191	0.562161878	0.525765304	0.715752031
O192	0.356258234	0.482124489	0.739501515
O193	0.204257148	0.668200866	0.760413866
O194	0.694989234	0.86989062	0.770977556
O195	0.411233818	0.119279428	0.75939739
O196	0.159917698	0.149540435	0.764458753
O197	0.928868843	0.65732073	0.760633211
O198	0.643435012	0.329402144	0.759609584
O199	0.678223057	0.674447969	0.759644878
O200	0.430762021	0.879024601	0.765754674
O201	0.683168699	0.13617147	0.7657003
O202	0.918602641	0.153136982	0.758743491
O203	0.936610316	0.860078496	0.758909581
O204	0.167291775	0.866286551	0.771716651
O205	0.912501281	0.358171136	0.759354209
O206	0.426756208	0.309504238	0.767586867
O207	0.175337707	0.343093816	0.761976716
O208	0.427963393	0.700424991	0.786712162
O209	0.58133443	0.803863323	0.828033964
O210	0.58133443	0.803863323	0.858033964
H1	0.58133443	0.803863323	0.878033964
			
R_O_init.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360040058	0.127515624	0.541995681
Nd3	0.410841436	0.643105042	0.729982511
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.92301325	0.248846653	0.500248933
Mn57	0.800835112	0.000223543	0.4999402
Mn58	0.672650338	0.246509629	0.500387982
Mn59	0.679191647	0.75098572	0.500252226
Mn60	0.555688963	0.506409609	0.500758512
Mn61	0.296264259	0.507290088	0.500898136
Mn62	0.05103278	0.000433812	0.500557463
Mn63	0.168045955	0.747424872	0.502025635
Mn64	0.427649914	0.746464816	0.50210194
Mn65	0.423862736	0.502294387	0.581800638
Mn66	0.17155866	0.501187655	0.582212659
Mn67	0.051952947	0.24985038	0.583081533
Mn68	0.296602114	0.740881179	0.582678929
Mn69	0.555628952	0.742189658	0.581967264
Mn70	0.677556148	0.498022804	0.582669167
Mn71	0.672480082	0.00319821	0.582340918
Mn72	0.800183371	0.249607395	0.583444145
Mn73	0.924051982	0.001166216	0.582391885
Mn74	0.92638725	0.498077387	0.582938046
Mn75	0.801123601	0.750116266	0.58252995
Mn76	0.045695654	0.747018512	0.583797041
Mn77	0.550058933	0.258009506	0.587115539
Mn78	0.172793782	0.989596203	0.585401215
Mn79	0.426057857	0.969748179	0.588327694
Mn80	0.297541551	0.270374924	0.594388395
Mn81	0.300011759	0.495292893	0.663782939
Mn82	0.425324357	0.753901085	0.66232701
Mn83	0.175286127	0.747850362	0.666383339
Mn84	0.55062153	0.498610268	0.663756776
Mn85	0.048127677	-0.00086418	0.66565094
Mn86	0.80130739	1.001990263	0.664557
Mn87	0.923839278	0.250190145	0.666992427
Mn88	0.926956118	0.746857531	0.66700285
Mn89	0.804353707	0.497169433	0.664914165
Mn90	0.675952159	0.760156556	0.662240665
Mn91	0.676146551	0.252326268	0.66773887
Mn92	0.554311202	0.002841814	0.66594186
Mn93	0.293371725	-0.002303304	0.666596007
Mn94	0.052755685	0.500120724	0.668607466
Mn95	0.170114626	0.250336322	0.670692774
Mn96	0.426855099	0.248241861	0.671473841
Mn97	0.421801339	-0.005559735	0.731061155
Mn98	0.16990671	0.005162438	0.753063555
Mn99	0.062953822	0.755221556	0.753116485
Mn100	0.292769912	0.232327691	0.755910912
Mn101	0.544504832	0.211086399	0.75949703
Mn102	0.682846087	0.998988788	0.750837096
Mn103	0.681862652	0.627161014	0.714248324
Mn104	0.81100944	0.76519224	0.758374799
Mn105	0.916258388	0.508235371	0.746593172
Mn106	0.927052863	1.007150079	0.742802164
Mn107	0.789595721	0.252548822	0.752659856
Mn108	0.040155024	0.254993596	0.754038845
Mn109	0.559985241	0.791213691	0.783752646
Mn110	0.197362026	0.48380018	0.747740202
Mn111	0.502109917	0.404960795	0.738767001
Mn112	0.301330866	0.787552522	0.776798318
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921539595	0.597709776	0.500566463
O104	0.679255077	0.599291493	0.500484826
O105	0.426863399	0.894041187	0.500222466
O106	0.67235607	0.093370754	0.500445816
O107	0.674159561	0.403963238	0.500822707
O108	0.925363961	0.096625794	0.501046007
O109	0.169531261	0.598501095	0.501243144
O110	0.426345574	0.599885473	0.501446022
O111	0.678862635	0.901444908	0.501491963
O112	0.187920186	0.090160961	0.50217001
O113	0.299523578	0.28182712	0.526568284
O114	0.535083619	0.24398978	0.530754488
O115	0.051725588	0.250191977	0.531581431
O116	0.798291071	0.24872694	0.532545324
O117	0.802161432	0.75101264	0.53243808
O118	0.554587079	0.747125135	0.532546262
O119	0.044881221	0.750291223	0.533141982
O120	0.297157458	0.746284465	0.533364032
O121	0.298264852	0.501195607	0.550296648
O122	0.046832252	0.497727677	0.550299993
O123	0.55282847	0.500268771	0.550827624
O124	0.800896281	0.497423708	0.550739509
O125	0.798771922	0.001766365	0.550537262
O126	0.052226543	1.000553704	0.551459666
O127	0.536045753	0.006289718	0.551808894
O128	0.299232219	0.969912718	0.555035707
O129	0.189167243	0.159614458	0.582269701
O130	0.676878945	0.348185087	0.582988206
O131	0.425893386	0.649027736	0.582493086
O132	0.170153211	0.650316048	0.58282688
O133	0.925900973	0.153284512	0.583580842
O134	0.674456688	0.844466312	0.582270781
O135	0.671249999	0.156288306	0.583839079
O136	0.424582911	0.354585705	0.583805838
O137	0.679944994	0.649894673	0.583419049
O138	0.922901089	0.651273956	0.58353943
O139	0.926334186	0.345038558	0.583561858
O140	0.171169945	0.351856209	0.584275438
O141	0.924704794	0.84643152	0.583757899
O142	0.427013522	0.830391629	0.583668669
O143	0.171096109	0.839232132	0.585514975
O144	0.42308323	0.169611287	0.594310033
O145	0.298389596	0.498705758	0.612788446
O146	0.549091178	0.499859806	0.615001793
O147	0.798945392	0.000299257	0.614120696
O148	0.050628394	0.500755152	0.61523862
O149	0.802591555	0.496306476	0.615375212
O150	0.045674998	0.002278757	0.61540233
O151	0.550577614	-0.003378714	0.616662808
O152	0.301568796	-0.003543485	0.617717838
O153	0.298960258	0.747865018	0.632827644
O154	0.552184641	0.751282593	0.631823644
O155	0.048956421	0.743421656	0.634908335
O156	0.799401366	0.252937156	0.63468638
O157	0.051400769	0.252645969	0.635581209
O158	0.802334757	0.751770851	0.633465197
O159	0.549353915	0.257664364	0.6375941
O160	0.298413231	0.261775563	0.641272115
O161	0.422790032	0.596588876	0.66709661
O162	0.170948641	0.901128383	0.663884516
O163	0.428018071	0.904478541	0.670702709
O164	0.923576126	0.902314453	0.667975675
O165	0.176785728	0.402714577	0.674406214
O166	0.925361905	0.403557768	0.670952552
O167	0.92444453	0.096762762	0.667566961
O168	0.676295456	0.099548439	0.665193351
O169	0.429330818	0.403565426	0.673335716
O170	0.67776489	0.599369138	0.664518921
O171	0.676808729	0.904424857	0.665943469
O172	0.927010824	0.595755253	0.668259896
O173	0.172874063	0.096132589	0.665456752
O174	0.42385509	0.09383738	0.673520527
O175	0.675492397	0.404893759	0.667448647
O176	0.180561769	0.595735633	0.671163677
O177	0.306898099	0.753103764	0.696296218
O178	0.558707313	0.736990522	0.698148497
O179	0.053064298	0.751043959	0.699055805
O180	0.785936522	0.740028908	0.700279478
O181	0.798869583	0.249431097	0.699292593
O182	0.55061294	0.253104302	0.702715036
O183	0.044361345	0.247411603	0.700647782
O184	0.298187791	0.245020362	0.703312835
O185	0.276696677	-0.012789254	0.71640226
O186	0.055560056	1.002183311	0.716834895
O187	0.569611701	0.003067816	0.71710096
O188	0.796520595	0.995534106	0.71678141
O189	0.785971718	0.519555617	0.716265611
O190	0.058886965	0.505418697	0.7261362
O191	0.56161121	0.525599568	0.715870792
O192	0.356466645	0.481612391	0.740384383
O193	0.205304638	0.66749475	0.760465092
O194	0.696936071	0.870252264	0.771946532
O195	0.411119325	0.11950159	0.759025689
O196	0.15996676	0.149416926	0.764606696
O197	0.929853133	0.657183054	0.760550078
O198	0.643322837	0.329615135	0.759758677
O199	0.6791627	0.674288667	0.759563817
O200	0.425235556	0.879923037	0.76278073
O201	0.683505307	0.136546323	0.765706169
O202	0.918782466	0.152975359	0.758852668
O203	0.937894414	0.860169242	0.758893996
O204	0.166960056	0.865859271	0.771676632
O205	0.912674196	0.358131723	0.75927145
O206	0.427002045	0.30911038	0.767916767
O207	0.175321356	0.342876672	0.762306788
O208	0.429916993	0.70326092	0.787010533
O209	0.584900903	0.802857075	0.831054527
			
alpha_OH_init.vasp			
	6.810024	-11.8836	0
	13.659121	0	0
	-0.055774	-0.084976	48.50132
Nd1	0.425627533	0.161883263	0.59080317
Nd2	0.086882914	0.835292708	0.474586696
Nd3	0.75354958	0.501959375	0.358535626
Mn1	0.272986578	0.065829651	0.666844204
Mn2	0.066891034	0.52075144	0.657698059
Mn3	0.27643703	0.561649508	0.659029238
Mn4	0.563124571	0.527091041	0.658413511
Mn5	0.314115752	0.810335811	0.659300032
Mn6	0.815292076	0.3149138	0.654600986
Mn7	0.052619131	0.298932557	0.653303282
Mn8	0.552631721	0.791736592	0.656599336
Mn9	0.061200075	0.799274069	0.655078117
Mn10	0.538991861	0.309230941	0.654429505
Mn11	0.290695867	0.290965039	0.653606778
Mn12	0.544992337	0.072542774	0.65288986
Mn13	0.782445041	0.777588321	0.651384239
Mn14	0.833841389	0.032790027	0.651554685
Mn15	0.038230567	0.075164313	0.654800953
Mn16	0.82820529	0.534909052	0.654413729
Mn17	0.300576706	0.053637199	0.613814536
Mn18	0.662397015	0.136215436	0.603644806
Mn19	0.891025159	0.858382402	0.603751598
Mn20	0.609885606	0.39192946	0.601087145
Mn21	0.146392437	0.65255875	0.600006155
Mn22	0.613445748	0.885347096	0.599126326
Mn23	0.411853287	0.840108387	0.596497804
Mn24	0.386649077	0.632684705	0.595973333
Mn25	0.881928813	0.633273987	0.598000172
Mn26	0.886917335	0.129154968	0.597690385
Mn27	0.153500091	0.382356822	0.59365321
Mn28	0.367234765	0.421870535	0.592584863
Mn29	0.629337276	0.613003477	0.593376319
Mn30	0.161404451	0.875963415	0.593588726
Mn31	0.874133432	0.410720987	0.592417652
Mn32	0.100894181	0.141666471	0.590546191
Mn33	0.948648152	0.729689178	0.549144741
Mn34	0.726433272	0.194160997	0.544831547
Mn35	0.93845603	0.231227673	0.542896425
Mn36	0.22448696	0.196617872	0.542658519
Mn37	0.974002107	0.488658616	0.542146656
Mn38	0.479726562	0.978118097	0.537714849
Mn39	0.718702008	0.965676045	0.538917975
Mn40	0.219159227	0.465246899	0.538852005
Mn41	0.719724597	0.46623489	0.539134344
Mn42	0.216817959	0.967383764	0.538874824
Mn43	0.957103936	0.955594483	0.536822583
Mn44	0.220697762	0.731055826	0.535780051
Mn45	0.460115788	0.447797504	0.535158748
Mn46	0.496604049	0.699602686	0.534659415
Mn47	0.710953263	0.737186031	0.532930085
Mn48	0.497679698	0.203130497	0.5312797
Mn49	0.969090324	0.716667989	0.495213702
Mn50	0.32815541	0.8058829	0.486617685
Mn51	0.5650252	0.524322536	0.486510368
Mn52	0.274838847	0.058376756	0.484918063
Mn53	0.814012865	0.316922806	0.484615662
Mn54	0.283807476	0.553319878	0.48406283
Mn55	0.079997054	0.504488284	0.482018579
Mn56	0.052999982	0.29878107	0.481433326
Mn57	0.55019345	0.300805947	0.480872932
Mn58	0.553041299	0.797408076	0.480557309
Mn59	0.816624618	0.052597131	0.478730204
Mn60	0.033590614	0.088466605	0.477514277
Mn61	0.292892303	0.27918036	0.477467474
Mn62	0.829897278	0.539149259	0.476934537
Mn63	0.538774672	0.076116452	0.475866077
Mn64	0.768985424	0.805045292	0.47386986
Mn65	0.616139724	0.398030555	0.432565256
Mn66	0.392142803	0.860936639	0.428289168
Mn67	0.605021952	0.897647412	0.426441314
Mn68	0.890341849	0.863671267	0.426319086
Mn69	0.643417962	0.151677672	0.426219341
Mn70	0.145614498	0.642982405	0.423183763
Mn71	0.384944353	0.632308952	0.423124625
Mn72	0.886268713	0.130768376	0.423090057
Mn73	0.385676864	0.132913469	0.422849602
Mn74	0.884681943	0.632071182	0.422807628
Mn75	0.624150175	0.622052885	0.420565455
Mn76	0.889187896	0.395807249	0.419967335
Mn77	0.126492544	0.114266868	0.41974162
Mn78	0.164839879	0.368278699	0.418751061
Mn79	0.378788062	0.403724731	0.417283522
Mn80	0.163132095	0.868976721	0.415372763
Mn81	0.635756991	0.383334656	0.379162632
Mn82	0.994822077	0.472549567	0.370566614
Mn83	0.231691867	0.190989203	0.370459297
Mn84	0.941505513	0.725043422	0.368866992
Mn85	0.480679532	0.983589472	0.368564592
Mn86	0.950474143	0.219986545	0.368011759
Mn87	0.74666372	0.171154951	0.365967508
Mn88	0.719666648	0.965447737	0.365382256
Mn89	0.216860116	0.967472613	0.364821862
Mn90	0.219707966	0.464074742	0.364506239
Mn91	0.483291285	0.719263798	0.362679134
Mn92	0.700257281	0.755133271	0.361463207
Mn93	0.95955897	0.945847027	0.361416403
Mn94	0.496563945	0.205815925	0.360883466
Mn95	0.205441339	0.742783119	0.359815006
Mn96	0.43565209	0.471711959	0.35781879
Mn97	0.282806391	0.064697222	0.316514185
Mn98	0.05880947	0.527603305	0.312238098
Mn99	0.271688619	0.564314078	0.310390244
Mn100	0.557008516	0.530337934	0.310268015
Mn101	0.310084629	0.818344339	0.31016827
Mn102	0.812281165	0.309649072	0.307132692
Mn103	0.05161102	0.298975618	0.307073555
Mn104	0.552935379	0.797435043	0.307038986
Mn105	0.052343531	0.799580136	0.306798531
Mn106	0.55134861	0.298737849	0.306756558
Mn107	0.290816842	0.288719552	0.304514384
Mn108	0.555854562	0.062473915	0.303916264
Mn109	0.79315921	0.780933534	0.303690549
Mn110	0.831506546	0.034945365	0.302699991
Mn111	0.045454728	0.070391397	0.301232452
Mn112	0.829798762	0.535643388	0.299321692
O1	0.994395066	0.437148659	0.673323294
O2	0.184730649	0.220956648	0.676091225
O3	0.970476065	0.238814005	0.671733116
O4	0.187550851	0.987294221	0.670394596
O5	0.230386079	0.442200696	0.667904262
O6	0.490125115	0.691464385	0.666102822
O7	0.714356978	0.689111226	0.664544592
O8	0.224337477	0.73146727	0.666309484
O9	0.440488657	0.472844256	0.66573631
O10	0.446398055	0.24308607	0.663740929
O11	0.997963505	0.958743012	0.663913297
O12	0.733939916	0.475318075	0.666131359
O13	0.111740137	0.636568282	0.64858214
O14	0.651226303	0.360283378	0.647551943
O15	0.38760335	0.913293908	0.651503907
O16	0.660804938	0.144638702	0.647304684
O17	0.617836303	0.898228057	0.654136172
O18	0.884755389	0.85049902	0.646541168
O19	0.36193372	0.125650748	0.642071979
O20	0.911312063	0.618787699	0.644082631
O21	0.878061876	0.160613909	0.639696531
O22	0.133309621	0.362701411	0.632987762
O23	0.909642056	0.380525735	0.631544809
O24	0.124975755	0.151024245	0.62989255
O25	0.301933341	0.577828967	0.616622364
O26	0.52583732	0.550830857	0.616596389
O27	0.333251034	0.771384077	0.616464083
O28	0.568477827	0.763279573	0.609964485
O29	0.076786504	0.812650668	0.611003173
O30	0.593479813	0.044018904	0.610463836
O31	0.512905404	0.317956668	0.609313229
O32	0.307257715	0.333430425	0.608063693
O33	0.831977659	0.016042756	0.608158189
O34	0.771431539	0.792494085	0.607357724
O35	0.781615096	0.570669706	0.605122183
O36	0.047907445	0.032305062	0.603050507
O37	0.723810976	0.234285661	0.591270887
O38	0.988706829	0.69287358	0.59151545
O39	0.449204774	0.965946009	0.589809541
O40	0.993492598	0.477136513	0.585717524
O41	0.258293056	0.948116457	0.584996097
O42	0.226020292	0.184760721	0.584147645
O43	0.932078524	0.252053428	0.584422575
O44	0.696473865	0.453446599	0.583085308
O45	0.206317877	0.512331646	0.57880655
O46	0.244185788	0.715843512	0.575148183
O47	0.447467392	0.491096261	0.574369677
O48	0.472620646	0.688990004	0.573975804
O49	0.637300058	0.126012507	0.563351592
O50	0.864017593	0.882576816	0.562892756
O51	0.633800816	0.904564857	0.557245768
O52	0.847206076	0.660875734	0.554482378
O53	0.892819776	0.099969421	0.556317716
O54	0.166490157	0.361387342	0.551192992
O55	0.396837614	0.348547966	0.548714771
O56	0.878553847	0.421606889	0.550592479
O57	0.101258161	0.133310632	0.550095661
O58	0.119228698	0.902939579	0.546760273
O59	0.659072486	0.631156464	0.5458493
O60	0.405912767	0.143337788	0.545298973
O61	0.776932479	0.30205914	0.532440184
O62	0.317999651	0.026166513	0.530393374
O63	0.039062586	0.587077007	0.529241283
O64	0.336674287	0.807750927	0.528564228
O65	0.272607961	0.567854558	0.52768685
O66	0.560032602	0.511328604	0.527612623
O67	0.025265259	0.794922944	0.523364951
O68	0.589929252	0.27175992	0.521651671
O69	0.545596445	0.829825666	0.52070185
O70	0.796087916	0.031755101	0.519411607
O71	0.58093778	0.046542838	0.514743292
O72	0.795249847	0.808361589	0.513205047
O73	0.963172293	0.235935775	0.503839765
O74	0.195223516	0.217688454	0.502923892
O75	0.995071376	0.439778841	0.502676674
O76	0.231461313	0.424381285	0.497360233
O77	0.746860939	0.477967151	0.495810026
O78	0.252553805	0.722631386	0.495432667
O79	0.179949964	0.984104506	0.494173938
O80	0.970939021	0.003760353	0.494109559
O81	0.501449874	0.682111245	0.493897037
O82	0.444451344	0.456092896	0.492764354
O83	0.444012462	0.234906285	0.488695746
O84	0.71596442	0.696384607	0.486354194
O85	0.389323194	0.902185244	0.474196779
O86	0.661439629	0.363567545	0.473748989
O87	0.118993854	0.629284872	0.472865069
O88	0.657429765	0.145138124	0.469032616
O89	0.928899873	0.608613061	0.467927721
O90	0.890459607	0.851979388	0.467848202
O91	0.600726786	0.918591082	0.467804507
O92	0.359217187	0.119644128	0.466325531
O93	0.873551512	0.177236534	0.463059846
O94	0.911153686	0.380054454	0.459660795
O95	0.114275671	0.15720034	0.45964143
O96	0.142107807	0.361094155	0.457792702
O97	0.304009699	0.791381358	0.447290158
O98	0.531469439	0.551951771	0.446531404
O99	0.303438074	0.567986554	0.442792591
O100	0.514813023	0.331772415	0.44049077
O101	0.558726132	0.76632106	0.440393312
O102	0.83153699	0.028199421	0.435124663
O103	0.064073281	0.010481496	0.434615435
O104	0.542789633	0.088417751	0.434274325
O105	0.767949146	0.797618502	0.433710036
O106	0.786599925	0.567882	0.430806401
O107	0.327421098	0.297958009	0.429765303
O108	0.07115579	0.809479651	0.429308031
O109	0.443836208	0.966986848	0.415698369
O110	0.984015404	0.692331898	0.414358774
O111	0.704215499	0.255504136	0.412846404
O112	0.00384391	0.47366184	0.412391826
O113	0.940867738	0.232957095	0.412047713
O114	0.227851259	0.178117592	0.411623105
O115	0.691889073	0.462025503	0.406782804
O116	0.254837001	0.938348568	0.405641407
O117	0.213051705	0.49698023	0.404725695
O118	0.461992909	0.6984547	0.403212905
O119	0.247353634	0.712156591	0.398975945
O120	0.463797948	0.473462492	0.397353469
O121	0.630269711	0.90270386	0.387585935
O122	0.861846322	0.884396404	0.386669743
O123	0.661476449	0.106594572	0.386588697
O124	0.898127979	0.091047951	0.381309162
O125	0.413527605	0.144633818	0.379758956
O126	0.919220472	0.389298053	0.379381596
O127	0.84661663	0.650771173	0.378122867
O128	0.637605687	0.67042702	0.378058488
O129	0.16811654	0.348777912	0.377845967
O130	0.11111801	0.122759563	0.376713283
O131	0.110679129	0.901572952	0.372644675
O132	0.382631086	0.363051274	0.370303123
O133	0.055989861	0.568851911	0.358145708
O134	0.328106295	0.030234212	0.357697918
O135	0.785660521	0.295951539	0.356813998
O136	0.324096432	0.81180479	0.352981546
O137	0.59556654	0.275279728	0.351876651
O138	0.557126274	0.518646055	0.351797131
O139	0.267393453	0.585257749	0.351753436
O140	0.025883853	0.786310795	0.350274461
O141	0.540218178	0.843903201	0.347008775
O142	0.577820352	0.046721121	0.343609724
O143	0.780942338	0.823867007	0.343590359
O144	0.808774473	0.027760822	0.341741631
O145	0.970676365	0.458048025	0.331239088
O146	0.198136105	0.218618438	0.330480333
O147	0.97010474	0.23465322	0.326741521
O148	0.18147969	0.998439082	0.324439699
O149	0.225392799	0.432987727	0.324342242
O150	0.498203656	0.694866088	0.319073592
O151	0.730739947	0.677148163	0.318564364
O152	0.209456299	0.755084418	0.318223255
O153	0.434615812	0.464285169	0.317658966
O154	0.453266591	0.234548667	0.31475533
O155	0.994087765	0.964624676	0.313714232
O156	0.737822457	0.476146318	0.31325696
O157	0.110502874	0.633653515	0.299647298
O158	0.355248198	0.03161925	0.699473845
H1	0.309246384	0.090537323	0.712802842
			
alpha_OOH_init.vasp			
	6.810024	-11.8836	0
	13.659121	0	0
	-0.055774	-0.084976	48.50132
Nd1	0.420347948	0.15620572	0.592113192
Nd2	0.086882914	0.835292708	0.474586696
Nd3	0.75354958	0.501959375	0.358535626
Mn1	0.274363674	0.049596175	0.680919196
Mn2	0.06834205	0.518605817	0.657650448
Mn3	0.277323995	0.560723707	0.658816203
Mn4	0.564249797	0.525970116	0.658369645
Mn5	0.315717691	0.808116394	0.659230765
Mn6	0.816021109	0.314718543	0.654548497
Mn7	0.05513836	0.294250095	0.653597693
Mn8	0.55290938	0.790968009	0.6579378
Mn9	0.061051243	0.799926411	0.654767606
Mn10	0.54000905	0.309605797	0.654410994
Mn11	0.295479654	0.290046931	0.653167919
Mn12	0.541966999	0.073423653	0.653708613
Mn13	0.782240587	0.776949503	0.65140211
Mn14	0.83237015	0.034386069	0.65098692
Mn15	0.038875635	0.073154876	0.6527323
Mn16	0.829154467	0.533715414	0.654458115
Mn17	0.297204687	0.051989199	0.624060721
Mn18	0.66094855	0.136495899	0.603309712
Mn19	0.888437432	0.858985985	0.603756836
Mn20	0.60971687	0.392646431	0.600848543
Mn21	0.145746658	0.652095526	0.599972396
Mn22	0.610059091	0.886561673	0.600791242
Mn23	0.408541807	0.844486019	0.597015295
Mn24	0.386396885	0.633381253	0.596074697
Mn25	0.88113149	0.632798861	0.598151647
Mn26	0.886442502	0.129964602	0.597144535
Mn27	0.153923137	0.380067519	0.593795993
Mn28	0.367927589	0.421486815	0.592093995
Mn29	0.628368328	0.614502102	0.593492939
Mn30	0.160830507	0.874861349	0.593340192
Mn31	0.874865637	0.409410222	0.592610904
Mn32	0.108080104	0.135014675	0.590339967
Mn33	0.947747072	0.729456066	0.549224617
Mn34	0.72588157	0.195119991	0.544829801
Mn35	0.939836917	0.231157835	0.543008376
Mn36	0.223717301	0.195850887	0.543018971
Mn37	0.974474258	0.487701913	0.542344626
Mn38	0.479721312	0.979743923	0.536860675
Mn39	0.717215943	0.965972741	0.539295752
Mn40	0.218506743	0.465592665	0.538843958
Mn41	0.719747751	0.46624148	0.539223065
Mn42	0.217526036	0.966089294	0.53885321
Mn43	0.95627501	0.955628953	0.536720861
Mn44	0.219867535	0.731164811	0.535763663
Mn45	0.460129142	0.448414079	0.535038176
Mn46	0.496246656	0.700432016	0.534831748
Mn47	0.710385491	0.737858715	0.533174036
Mn48	0.496622577	0.203549245	0.531648454
Mn49	0.969090324	0.716667989	0.495213702
Mn50	0.32815541	0.8058829	0.486617685
Mn51	0.5650252	0.524322536	0.486510368
Mn52	0.274838847	0.058376756	0.484918063
Mn53	0.814012865	0.316922806	0.484615662
Mn54	0.283807476	0.553319878	0.48406283
Mn55	0.079997054	0.504488284	0.482018579
Mn56	0.052999982	0.29878107	0.481433326
Mn57	0.55019345	0.300805947	0.480872932
Mn58	0.553041299	0.797408076	0.480557309
Mn59	0.816624618	0.052597131	0.478730204
Mn60	0.033590614	0.088466605	0.477514277
Mn61	0.292892303	0.27918036	0.477467474
Mn62	0.829897278	0.539149259	0.476934537
Mn63	0.538774672	0.076116452	0.475866077
Mn64	0.768985424	0.805045292	0.47386986
Mn65	0.616139724	0.398030555	0.432565256
Mn66	0.392142803	0.860936639	0.428289168
Mn67	0.605021952	0.897647412	0.426441314
Mn68	0.890341849	0.863671267	0.426319086
Mn69	0.643417962	0.151677672	0.426219341
Mn70	0.145614498	0.642982405	0.423183763
Mn71	0.384944353	0.632308952	0.423124625
Mn72	0.886268713	0.130768376	0.423090057
Mn73	0.385676864	0.132913469	0.422849602
Mn74	0.884681943	0.632071182	0.422807628
Mn75	0.624150175	0.622052885	0.420565455
Mn76	0.889187896	0.395807249	0.419967335
Mn77	0.126492544	0.114266868	0.41974162
Mn78	0.164839879	0.368278699	0.418751061
Mn79	0.378788062	0.403724731	0.417283522
Mn80	0.163132095	0.868976721	0.415372763
Mn81	0.635756991	0.383334656	0.379162632
Mn82	0.994822077	0.472549567	0.370566614
Mn83	0.231691867	0.190989203	0.370459297
Mn84	0.941505513	0.725043422	0.368866992
Mn85	0.480679532	0.983589472	0.368564592
Mn86	0.950474143	0.219986545	0.368011759
Mn87	0.74666372	0.171154951	0.365967508
Mn88	0.719666648	0.965447737	0.365382256
Mn89	0.216860116	0.967472613	0.364821862
Mn90	0.219707966	0.464074742	0.364506239
Mn91	0.483291285	0.719263798	0.362679134
Mn92	0.700257281	0.755133271	0.361463207
Mn93	0.95955897	0.945847027	0.361416403
Mn94	0.496563945	0.205815925	0.360883466
Mn95	0.205441339	0.742783119	0.359815006
Mn96	0.43565209	0.471711959	0.35781879
Mn97	0.282806391	0.064697222	0.316514185
Mn98	0.05880947	0.527603305	0.312238098
Mn99	0.271688619	0.564314078	0.310390244
Mn100	0.557008516	0.530337934	0.310268015
Mn101	0.310084629	0.818344339	0.31016827
Mn102	0.812281165	0.309649072	0.307132692
Mn103	0.05161102	0.298975618	0.307073555
Mn104	0.552935379	0.797435043	0.307038986
Mn105	0.052343531	0.799580136	0.306798531
Mn106	0.55134861	0.298737849	0.306756558
Mn107	0.290816842	0.288719552	0.304514384
Mn108	0.555854562	0.062473915	0.303916264
Mn109	0.79315921	0.780933534	0.303690549
Mn110	0.831506546	0.034945365	0.302699991
Mn111	0.045454728	0.070391397	0.301232452
Mn112	0.829798762	0.535643388	0.299321692
O1	0.997952069	0.434219319	0.673463276
O2	0.189900107	0.210331368	0.675458959
O3	0.969044694	0.238307691	0.671876316
O4	0.185587135	0.981504378	0.668835679
O5	0.23118331	0.441748807	0.667968253
O6	0.490099211	0.689213109	0.666532802
O7	0.715600039	0.688158041	0.665040292
O8	0.226369264	0.731690978	0.666104361
O9	0.441432368	0.473265114	0.665581312
O10	0.448486339	0.245803848	0.665185546
O11	0.994465096	0.961055233	0.663211849
O12	0.734468374	0.474897719	0.666417902
O13	0.112475142	0.63618542	0.648738966
O14	0.652203555	0.360727488	0.647390071
O15	0.388632772	0.90985864	0.654354287
O16	0.661007059	0.144285227	0.646951544
O17	0.617689364	0.896658017	0.653525417
O18	0.882537092	0.851744145	0.646341135
O19	0.373021904	0.135122802	0.638299226
O20	0.912232241	0.617326457	0.644021021
O21	0.877000145	0.161781742	0.638668282
O22	0.137107078	0.358204763	0.633256111
O23	0.909874774	0.38077574	0.631741357
O24	0.118323738	0.150726541	0.629791345
O25	0.301640201	0.577622678	0.616515723
O26	0.525761582	0.551276988	0.616623061
O27	0.332562464	0.771850299	0.616820033
O28	0.566915409	0.76419072	0.610410741
O29	0.076157656	0.812219909	0.610895558
O30	0.595849581	0.041622873	0.610259597
O31	0.513555695	0.320317042	0.609469769
O32	0.307513159	0.334965359	0.607494926
O33	0.831469947	0.016671095	0.60776498
O34	0.769563587	0.792277584	0.607443063
O35	0.781171088	0.570171117	0.605352697
O36	0.047807132	0.031157836	0.602647075
O37	0.723127851	0.235404664	0.590805884
O38	0.987628963	0.692676749	0.591641967
O39	0.444438144	0.967296832	0.593260521
O40	0.993361715	0.476502975	0.58595581
O41	0.25588944	0.946178574	0.58465252
O42	0.222936995	0.184768549	0.584626345
O43	0.935457165	0.250165651	0.584330046
O44	0.695970198	0.454370368	0.583016235
O45	0.205960184	0.512914062	0.578535055
O46	0.243959821	0.716079247	0.575173459
O47	0.447641214	0.491973043	0.57414616
O48	0.471301138	0.691745345	0.574265545
O49	0.63925045	0.125912085	0.562922019
O50	0.862715644	0.882077895	0.562998118
O51	0.629663567	0.907043403	0.557706193
O52	0.846614926	0.660838309	0.55468828
O53	0.892342622	0.100247433	0.556232553
O54	0.166266494	0.36112801	0.551324906
O55	0.395990058	0.351057917	0.548138444
O56	0.878874994	0.420823595	0.550666659
O57	0.103378209	0.130452111	0.549794283
O58	0.118827379	0.902238599	0.546428296
O59	0.658576407	0.631628902	0.545968433
O60	0.404651066	0.143174474	0.545320715
O61	0.777088826	0.302120071	0.532471015
O62	0.318676491	0.02488028	0.530403159
O63	0.038481507	0.587062445	0.52927094
O64	0.336466175	0.807661205	0.528465966
O65	0.27174366	0.568609515	0.527568164
O66	0.55971373	0.511808374	0.527600468
O67	0.024328419	0.79491402	0.523413416
O68	0.589620319	0.271836829	0.521694839
O69	0.545515234	0.830502436	0.520618557
O70	0.79605196	0.030651636	0.519422445
O71	0.57985051	0.046518314	0.51482387
O72	0.794560282	0.808391255	0.513349498
O73	0.963149109	0.235919588	0.503852091
O74	0.195280914	0.217320266	0.503097471
O75	0.995146244	0.439683098	0.502721275
O76	0.231461313	0.424381285	0.497360233
O77	0.746860939	0.477967151	0.495810026
O78	0.252553805	0.722631386	0.495432667
O79	0.179949964	0.984104506	0.494173938
O80	0.970939021	0.003760353	0.494109559
O81	0.501449874	0.682111245	0.493897037
O82	0.444451344	0.456092896	0.492764354
O83	0.444012462	0.234906285	0.488695746
O84	0.71596442	0.696384607	0.486354194
O85	0.389323194	0.902185244	0.474196779
O86	0.661439629	0.363567545	0.473748989
O87	0.118993854	0.629284872	0.472865069
O88	0.657429765	0.145138124	0.469032616
O89	0.928899873	0.608613061	0.467927721
O90	0.890459607	0.851979388	0.467848202
O91	0.600726786	0.918591082	0.467804507
O92	0.359217187	0.119644128	0.466325531
O93	0.873551512	0.177236534	0.463059846
O94	0.911153686	0.380054454	0.459660795
O95	0.114275671	0.15720034	0.45964143
O96	0.142107807	0.361094155	0.457792702
O97	0.304009699	0.791381358	0.447290158
O98	0.531469439	0.551951771	0.446531404
O99	0.303438074	0.567986554	0.442792591
O100	0.514813023	0.331772415	0.44049077
O101	0.558726132	0.76632106	0.440393312
O102	0.83153699	0.028199421	0.435124663
O103	0.064073281	0.010481496	0.434615435
O104	0.542789633	0.088417751	0.434274325
O105	0.767949146	0.797618502	0.433710036
O106	0.786599925	0.567882	0.430806401
O107	0.327421098	0.297958009	0.429765303
O108	0.07115579	0.809479651	0.429308031
O109	0.443836208	0.966986848	0.415698369
O110	0.984015404	0.692331898	0.414358774
O111	0.704215499	0.255504136	0.412846404
O112	0.00384391	0.47366184	0.412391826
O113	0.940867738	0.232957095	0.412047713
O114	0.227851259	0.178117592	0.411623105
O115	0.691889073	0.462025503	0.406782804
O116	0.254837001	0.938348568	0.405641407
O117	0.213051705	0.49698023	0.404725695
O118	0.461992909	0.6984547	0.403212905
O119	0.247353634	0.712156591	0.398975945
O120	0.463797948	0.473462492	0.397353469
O121	0.630269711	0.90270386	0.387585935
O122	0.861846322	0.884396404	0.386669743
O123	0.661476449	0.106594572	0.386588697
O124	0.898127979	0.091047951	0.381309162
O125	0.413527605	0.144633818	0.379758956
O126	0.919220472	0.389298053	0.379381596
O127	0.84661663	0.650771173	0.378122867
O128	0.637605687	0.67042702	0.378058488
O129	0.16811654	0.348777912	0.377845967
O130	0.11111801	0.122759563	0.376713283
O131	0.110679129	0.901572952	0.372644675
O132	0.382631086	0.363051274	0.370303123
O133	0.055989861	0.568851911	0.358145708
O134	0.328106295	0.030234212	0.357697918
O135	0.785660521	0.295951539	0.356813998
O136	0.324096432	0.81180479	0.352981546
O137	0.59556654	0.275279728	0.351876651
O138	0.557126274	0.518646055	0.351797131
O139	0.267393453	0.585257749	0.351753436
O140	0.025883853	0.786310795	0.350274461
O141	0.540218178	0.843903201	0.347008775
O142	0.577820352	0.046721121	0.343609724
O143	0.780942338	0.823867007	0.343590359
O144	0.808774473	0.027760822	0.341741631
O145	0.970676365	0.458048025	0.331239088
O146	0.198136105	0.218618438	0.330480333
O147	0.97010474	0.23465322	0.326741521
O148	0.18147969	0.998439082	0.324439699
O149	0.225392799	0.432987727	0.324342242
O150	0.498203656	0.694866088	0.319073592
O151	0.730739947	0.677148163	0.318564364
O152	0.209456299	0.755084418	0.318223255
O153	0.434615812	0.464285169	0.317658966
O154	0.453266591	0.234548667	0.31475533
O155	0.994087765	0.964624676	0.313714232
O156	0.737822457	0.476146318	0.31325696
O157	0.110502874	0.633653515	0.299647298
O158	0.387176913	0.040412138	0.704080687
O159	0.387176913	0.040412138	0.729080687
H1	0.387176913	0.040412138	0.754080687
			
alpha_O_init.vasp			
	6.810024	-11.8836	0
	13.659121	0	0
	-0.055774	-0.084976	48.50132
Nd1	0.420347948	0.15620572	0.592113192
Nd2	0.086882914	0.835292708	0.474586696
Nd3	0.75354958	0.501959375	0.358535626
Mn1	0.274363674	0.049596175	0.680919196
Mn2	0.06834205	0.518605817	0.657650448
Mn3	0.277323995	0.560723707	0.658816203
Mn4	0.564249797	0.525970116	0.658369645
Mn5	0.315717691	0.808116394	0.659230765
Mn6	0.816021109	0.314718543	0.654548497
Mn7	0.05513836	0.294250095	0.653597693
Mn8	0.55290938	0.790968009	0.6579378
Mn9	0.061051243	0.799926411	0.654767606
Mn10	0.54000905	0.309605797	0.654410994
Mn11	0.295479654	0.290046931	0.653167919
Mn12	0.541966999	0.073423653	0.653708613
Mn13	0.782240587	0.776949503	0.65140211
Mn14	0.83237015	0.034386069	0.65098692
Mn15	0.038875635	0.073154876	0.6527323
Mn16	0.829154467	0.533715414	0.654458115
Mn17	0.297204687	0.051989199	0.624060721
Mn18	0.66094855	0.136495899	0.603309712
Mn19	0.888437432	0.858985985	0.603756836
Mn20	0.60971687	0.392646431	0.600848543
Mn21	0.145746658	0.652095526	0.599972396
Mn22	0.610059091	0.886561673	0.600791242
Mn23	0.408541807	0.844486019	0.597015295
Mn24	0.386396885	0.633381253	0.596074697
Mn25	0.88113149	0.632798861	0.598151647
Mn26	0.886442502	0.129964602	0.597144535
Mn27	0.153923137	0.380067519	0.593795993
Mn28	0.367927589	0.421486815	0.592093995
Mn29	0.628368328	0.614502102	0.593492939
Mn30	0.160830507	0.874861349	0.593340192
Mn31	0.874865637	0.409410222	0.592610904
Mn32	0.108080104	0.135014675	0.590339967
Mn33	0.947747072	0.729456066	0.549224617
Mn34	0.72588157	0.195119991	0.544829801
Mn35	0.939836917	0.231157835	0.543008376
Mn36	0.223717301	0.195850887	0.543018971
Mn37	0.974474258	0.487701913	0.542344626
Mn38	0.479721312	0.979743923	0.536860675
Mn39	0.717215943	0.965972741	0.539295752
Mn40	0.218506743	0.465592665	0.538843958
Mn41	0.719747751	0.46624148	0.539223065
Mn42	0.217526036	0.966089294	0.53885321
Mn43	0.95627501	0.955628953	0.536720861
Mn44	0.219867535	0.731164811	0.535763663
Mn45	0.460129142	0.448414079	0.535038176
Mn46	0.496246656	0.700432016	0.534831748
Mn47	0.710385491	0.737858715	0.533174036
Mn48	0.496622577	0.203549245	0.531648454
Mn49	0.969090324	0.716667989	0.495213702
Mn50	0.32815541	0.8058829	0.486617685
Mn51	0.5650252	0.524322536	0.486510368
Mn52	0.274838847	0.058376756	0.484918063
Mn53	0.814012865	0.316922806	0.484615662
Mn54	0.283807476	0.553319878	0.48406283
Mn55	0.079997054	0.504488284	0.482018579
Mn56	0.052999982	0.29878107	0.481433326
Mn57	0.55019345	0.300805947	0.480872932
Mn58	0.553041299	0.797408076	0.480557309
Mn59	0.816624618	0.052597131	0.478730204
Mn60	0.033590614	0.088466605	0.477514277
Mn61	0.292892303	0.27918036	0.477467474
Mn62	0.829897278	0.539149259	0.476934537
Mn63	0.538774672	0.076116452	0.475866077
Mn64	0.768985424	0.805045292	0.47386986
Mn65	0.616139724	0.398030555	0.432565256
Mn66	0.392142803	0.860936639	0.428289168
Mn67	0.605021952	0.897647412	0.426441314
Mn68	0.890341849	0.863671267	0.426319086
Mn69	0.643417962	0.151677672	0.426219341
Mn70	0.145614498	0.642982405	0.423183763
Mn71	0.384944353	0.632308952	0.423124625
Mn72	0.886268713	0.130768376	0.423090057
Mn73	0.385676864	0.132913469	0.422849602
Mn74	0.884681943	0.632071182	0.422807628
Mn75	0.624150175	0.622052885	0.420565455
Mn76	0.889187896	0.395807249	0.419967335
Mn77	0.126492544	0.114266868	0.41974162
Mn78	0.164839879	0.368278699	0.418751061
Mn79	0.378788062	0.403724731	0.417283522
Mn80	0.163132095	0.868976721	0.415372763
Mn81	0.635756991	0.383334656	0.379162632
Mn82	0.994822077	0.472549567	0.370566614
Mn83	0.231691867	0.190989203	0.370459297
Mn84	0.941505513	0.725043422	0.368866992
Mn85	0.480679532	0.983589472	0.368564592
Mn86	0.950474143	0.219986545	0.368011759
Mn87	0.74666372	0.171154951	0.365967508
Mn88	0.719666648	0.965447737	0.365382256
Mn89	0.216860116	0.967472613	0.364821862
Mn90	0.219707966	0.464074742	0.364506239
Mn91	0.483291285	0.719263798	0.362679134
Mn92	0.700257281	0.755133271	0.361463207
Mn93	0.95955897	0.945847027	0.361416403
Mn94	0.496563945	0.205815925	0.360883466
Mn95	0.205441339	0.742783119	0.359815006
Mn96	0.43565209	0.471711959	0.35781879
Mn97	0.282806391	0.064697222	0.316514185
Mn98	0.05880947	0.527603305	0.312238098
Mn99	0.271688619	0.564314078	0.310390244
Mn100	0.557008516	0.530337934	0.310268015
Mn101	0.310084629	0.818344339	0.31016827
Mn102	0.812281165	0.309649072	0.307132692
Mn103	0.05161102	0.298975618	0.307073555
Mn104	0.552935379	0.797435043	0.307038986
Mn105	0.052343531	0.799580136	0.306798531
Mn106	0.55134861	0.298737849	0.306756558
Mn107	0.290816842	0.288719552	0.304514384
Mn108	0.555854562	0.062473915	0.303916264
Mn109	0.79315921	0.780933534	0.303690549
Mn110	0.831506546	0.034945365	0.302699991
Mn111	0.045454728	0.070391397	0.301232452
Mn112	0.829798762	0.535643388	0.299321692
O1	0.997952069	0.434219319	0.673463276
O2	0.189900107	0.210331368	0.675458959
O3	0.969044694	0.238307691	0.671876316
O4	0.185587135	0.981504378	0.668835679
O5	0.23118331	0.441748807	0.667968253
O6	0.490099211	0.689213109	0.666532802
O7	0.715600039	0.688158041	0.665040292
O8	0.226369264	0.731690978	0.666104361
O9	0.441432368	0.473265114	0.665581312
O10	0.448486339	0.245803848	0.665185546
O11	0.994465096	0.961055233	0.663211849
O12	0.734468374	0.474897719	0.666417902
O13	0.112475142	0.63618542	0.648738966
O14	0.652203555	0.360727488	0.647390071
O15	0.388632772	0.90985864	0.654354287
O16	0.661007059	0.144285227	0.646951544
O17	0.617689364	0.896658017	0.653525417
O18	0.882537092	0.851744145	0.646341135
O19	0.373021904	0.135122802	0.638299226
O20	0.912232241	0.617326457	0.644021021
O21	0.877000145	0.161781742	0.638668282
O22	0.137107078	0.358204763	0.633256111
O23	0.909874774	0.38077574	0.631741357
O24	0.118323738	0.150726541	0.629791345
O25	0.301640201	0.577622678	0.616515723
O26	0.525761582	0.551276988	0.616623061
O27	0.332562464	0.771850299	0.616820033
O28	0.566915409	0.76419072	0.610410741
O29	0.076157656	0.812219909	0.610895558
O30	0.595849581	0.041622873	0.610259597
O31	0.513555695	0.320317042	0.609469769
O32	0.307513159	0.334965359	0.607494926
O33	0.831469947	0.016671095	0.60776498
O34	0.769563587	0.792277584	0.607443063
O35	0.781171088	0.570171117	0.605352697
O36	0.047807132	0.031157836	0.602647075
O37	0.723127851	0.235404664	0.590805884
O38	0.987628963	0.692676749	0.591641967
O39	0.444438144	0.967296832	0.593260521
O40	0.993361715	0.476502975	0.58595581
O41	0.25588944	0.946178574	0.58465252
O42	0.222936995	0.184768549	0.584626345
O43	0.935457165	0.250165651	0.584330046
O44	0.695970198	0.454370368	0.583016235
O45	0.205960184	0.512914062	0.578535055
O46	0.243959821	0.716079247	0.575173459
O47	0.447641214	0.491973043	0.57414616
O48	0.471301138	0.691745345	0.574265545
O49	0.63925045	0.125912085	0.562922019
O50	0.862715644	0.882077895	0.562998118
O51	0.629663567	0.907043403	0.557706193
O52	0.846614926	0.660838309	0.55468828
O53	0.892342622	0.100247433	0.556232553
O54	0.166266494	0.36112801	0.551324906
O55	0.395990058	0.351057917	0.548138444
O56	0.878874994	0.420823595	0.550666659
O57	0.103378209	0.130452111	0.549794283
O58	0.118827379	0.902238599	0.546428296
O59	0.658576407	0.631628902	0.545968433
O60	0.404651066	0.143174474	0.545320715
O61	0.777088826	0.302120071	0.532471015
O62	0.318676491	0.02488028	0.530403159
O63	0.038481507	0.587062445	0.52927094
O64	0.336466175	0.807661205	0.528465966
O65	0.27174366	0.568609515	0.527568164
O66	0.55971373	0.511808374	0.527600468
O67	0.024328419	0.79491402	0.523413416
O68	0.589620319	0.271836829	0.521694839
O69	0.545515234	0.830502436	0.520618557
O70	0.79605196	0.030651636	0.519422445
O71	0.57985051	0.046518314	0.51482387
O72	0.794560282	0.808391255	0.513349498
O73	0.963149109	0.235919588	0.503852091
O74	0.195280914	0.217320266	0.503097471
O75	0.995146244	0.439683098	0.502721275
O76	0.231461313	0.424381285	0.497360233
O77	0.746860939	0.477967151	0.495810026
O78	0.252553805	0.722631386	0.495432667
O79	0.179949964	0.984104506	0.494173938
O80	0.970939021	0.003760353	0.494109559
O81	0.501449874	0.682111245	0.493897037
O82	0.444451344	0.456092896	0.492764354
O83	0.444012462	0.234906285	0.488695746
O84	0.71596442	0.696384607	0.486354194
O85	0.389323194	0.902185244	0.474196779
O86	0.661439629	0.363567545	0.473748989
O87	0.118993854	0.629284872	0.472865069
O88	0.657429765	0.145138124	0.469032616
O89	0.928899873	0.608613061	0.467927721
O90	0.890459607	0.851979388	0.467848202
O91	0.600726786	0.918591082	0.467804507
O92	0.359217187	0.119644128	0.466325531
O93	0.873551512	0.177236534	0.463059846
O94	0.911153686	0.380054454	0.459660795
O95	0.114275671	0.15720034	0.45964143
O96	0.142107807	0.361094155	0.457792702
O97	0.304009699	0.791381358	0.447290158
O98	0.531469439	0.551951771	0.446531404
O99	0.303438074	0.567986554	0.442792591
O100	0.514813023	0.331772415	0.44049077
O101	0.558726132	0.76632106	0.440393312
O102	0.83153699	0.028199421	0.435124663
O103	0.064073281	0.010481496	0.434615435
O104	0.542789633	0.088417751	0.434274325
O105	0.767949146	0.797618502	0.433710036
O106	0.786599925	0.567882	0.430806401
O107	0.327421098	0.297958009	0.429765303
O108	0.07115579	0.809479651	0.429308031
O109	0.443836208	0.966986848	0.415698369
O110	0.984015404	0.692331898	0.414358774
O111	0.704215499	0.255504136	0.412846404
O112	0.00384391	0.47366184	0.412391826
O113	0.940867738	0.232957095	0.412047713
O114	0.227851259	0.178117592	0.411623105
O115	0.691889073	0.462025503	0.406782804
O116	0.254837001	0.938348568	0.405641407
O117	0.213051705	0.49698023	0.404725695
O118	0.461992909	0.6984547	0.403212905
O119	0.247353634	0.712156591	0.398975945
O120	0.463797948	0.473462492	0.397353469
O121	0.630269711	0.90270386	0.387585935
O122	0.861846322	0.884396404	0.386669743
O123	0.661476449	0.106594572	0.386588697
O124	0.898127979	0.091047951	0.381309162
O125	0.413527605	0.144633818	0.379758956
O126	0.919220472	0.389298053	0.379381596
O127	0.84661663	0.650771173	0.378122867
O128	0.637605687	0.67042702	0.378058488
O129	0.16811654	0.348777912	0.377845967
O130	0.11111801	0.122759563	0.376713283
O131	0.110679129	0.901572952	0.372644675
O132	0.382631086	0.363051274	0.370303123
O133	0.055989861	0.568851911	0.358145708
O134	0.328106295	0.030234212	0.357697918
O135	0.785660521	0.295951539	0.356813998
O136	0.324096432	0.81180479	0.352981546
O137	0.59556654	0.275279728	0.351876651
O138	0.557126274	0.518646055	0.351797131
O139	0.267393453	0.585257749	0.351753436
O140	0.025883853	0.786310795	0.350274461
O141	0.540218178	0.843903201	0.347008775
O142	0.577820352	0.046721121	0.343609724
O143	0.780942338	0.823867007	0.343590359
O144	0.808774473	0.027760822	0.341741631
O145	0.970676365	0.458048025	0.331239088
O146	0.198136105	0.218618438	0.330480333
O147	0.97010474	0.23465322	0.326741521
O148	0.18147969	0.998439082	0.324439699
O149	0.225392799	0.432987727	0.324342242
O150	0.498203656	0.694866088	0.319073592
O151	0.730739947	0.677148163	0.318564364
O152	0.209456299	0.755084418	0.318223255
O153	0.434615812	0.464285169	0.317658966
O154	0.453266591	0.234548667	0.31475533
O155	0.994087765	0.964624676	0.313714232
O156	0.737822457	0.476146318	0.31325696
O157	0.110502874	0.633653515	0.299647298
O158	0.387176913	0.040412138	0.704080687
			
beta_OH_init.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.359946882	0.12748887	0.542055865
Nd3	0.389880547	0.629156905	0.724893833
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.922905025	0.248847264	0.500276817
Mn57	0.800746936	0.000153754	0.499950851
Mn58	0.672542953	0.246490174	0.500400458
Mn59	0.678967292	0.751043528	0.500372554
Mn60	0.555691154	0.506347661	0.500795505
Mn61	0.296299467	0.507304153	0.500884822
Mn62	0.050944265	0.000380759	0.5005875
Mn63	0.16817974	0.747527542	0.502059099
Mn64	0.427616218	0.746506025	0.5021749
Mn65	0.423964455	0.502029569	0.581628447
Mn66	0.169644119	0.500550273	0.581621716
Mn67	0.05143499	0.249358092	0.58317999
Mn68	0.294235039	0.740111171	0.582676833
Mn69	0.554668635	0.741981913	0.582572196
Mn70	0.677249626	0.497474914	0.582996086
Mn71	0.671976406	0.002942998	0.582451744
Mn72	0.799817954	0.249202291	0.583625928
Mn73	0.923405331	0.000767336	0.582384701
Mn74	0.925462377	0.497815707	0.58308694
Mn75	0.799723961	0.749789588	0.582788333
Mn76	0.044150855	0.746529118	0.583725197
Mn77	0.549636526	0.257745	0.587610277
Mn78	0.1723974	0.989433444	0.585455748
Mn79	0.425848875	0.969549553	0.588424788
Mn80	0.297048913	0.269572815	0.594772853
Mn81	0.297789124	0.491479132	0.661798412
Mn82	0.421990462	0.759773557	0.661612737
Mn83	0.173148727	0.748020426	0.665818207
Mn84	0.547990821	0.494928956	0.664259995
Mn85	0.047285798	-0.001256532	0.665473025
Mn86	0.801255595	1.001853798	0.66453072
Mn87	0.923308518	0.250217653	0.667321671
Mn88	0.925727202	0.745661623	0.66744579
Mn89	0.803010306	0.496374868	0.665812009
Mn90	0.675207021	0.759521194	0.663714998
Mn91	0.675780293	0.252208048	0.668180335
Mn92	0.555328658	0.005396505	0.666081293
Mn93	0.292300344	-0.001034402	0.666699311
Mn94	0.052728159	0.499659706	0.669265721
Mn95	0.169371841	0.249670343	0.671012552
Mn96	0.426041734	0.248397513	0.672460268
Mn97	0.423371144	-0.001418275	0.728642945
Mn98	0.17074119	0.004213013	0.753005307
Mn99	0.065018459	0.754995987	0.753019303
Mn100	0.293447716	0.230379833	0.757037279
Mn101	0.544446382	0.210695744	0.759817608
Mn102	0.685760521	1.00296928	0.75108524
Mn103	0.676752072	0.624841304	0.715482676
Mn104	0.814934006	0.7651823	0.757900404
Mn105	0.91525515	0.507906674	0.74621208
Mn106	0.928166694	1.008057608	0.742581641
Mn107	0.78969004	0.254459226	0.753105092
Mn108	0.039476	0.253494553	0.7545435
Mn109	0.56110739	0.785948736	0.764572495
Mn110	0.19536887	0.478936069	0.753041248
Mn111	0.502455547	0.407644806	0.744375969
Mn112	0.308207648	0.787652077	0.77293228
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921478608	0.597746866	0.500626748
O104	0.679070561	0.599349995	0.500624605
O105	0.426851453	0.894099715	0.500154293
O106	0.672316124	0.093349422	0.50047996
O107	0.674098767	0.403923971	0.500716399
O108	0.925230828	0.096576565	0.501092913
O109	0.169495102	0.59851856	0.5013522
O110	0.426437862	0.599905155	0.501501015
O111	0.678767663	0.901449294	0.501406428
O112	0.187897998	0.09008078	0.502245749
O113	0.299529403	0.281670957	0.526499572
O114	0.534792812	0.243986132	0.530625575
O115	0.051574746	0.250181976	0.531614577
O116	0.798069639	0.248896045	0.532610119
O117	0.801888864	0.751425978	0.53253971
O118	0.553902628	0.748145197	0.532885326
O119	0.044359987	0.751006515	0.533093683
O120	0.297529707	0.747160914	0.533233157
O121	0.298169157	0.500367777	0.550064187
O122	0.045216533	0.496186857	0.550074553
O123	0.552790488	0.499404675	0.550923873
O124	0.800089409	0.496695516	0.550886003
O125	0.798197735	0.000941381	0.550574758
O126	0.051701036	0.999948251	0.551477045
O127	0.535711844	0.005522041	0.551901626
O128	0.299361758	0.969579459	0.555221654
O129	0.188785931	0.158954964	0.582298037
O130	0.676667805	0.347742775	0.583357801
O131	0.425252077	0.648595137	0.58230072
O132	0.167958695	0.649573293	0.581289007
O133	0.925309443	0.152800952	0.583460644
O134	0.673485273	0.844404622	0.582657208
O135	0.670792263	0.155852148	0.583882835
O136	0.42392252	0.354027517	0.584056383
O137	0.678793481	0.64952597	0.583444596
O138	0.921401038	0.650897284	0.583368695
O139	0.925765436	0.344620653	0.583895921
O140	0.170605233	0.351073022	0.584412756
O141	0.923475176	0.846027608	0.58431484
O142	0.425361075	0.829849033	0.585639575
O143	0.169413451	0.838870366	0.585382444
O144	0.422831499	0.168928559	0.594460941
O145	0.29655229	0.498360256	0.612107732
O146	0.548831398	0.498073566	0.615178219
O147	0.798500081	-2.38996E-05	0.614138409
O148	0.050065284	0.501407436	0.614734993
O149	0.802121828	0.497181326	0.615955707
O150	0.044947158	0.002767097	0.615342478
O151	0.550099829	-0.003051785	0.616830036
O152	0.301690794	-0.003368478	0.617898674
O153	0.292554547	0.74092365	0.631879331
O154	0.552527554	0.749866706	0.633000398
O155	0.046771989	0.739927189	0.63478045
O156	0.79923126	0.252935967	0.634947751
O157	0.050703893	0.251664776	0.635814275
O158	0.800045523	0.74951564	0.634214903
O159	0.548160359	0.257201548	0.638252438
O160	0.298076406	0.259492413	0.641731924
O161	0.421449552	0.591167983	0.66533735
O162	0.169951617	0.901355814	0.662952313
O163	0.429635683	0.910059843	0.672566768
O164	0.922911689	0.90167045	0.667805742
O165	0.175596825	0.401255589	0.673690411
O166	0.925002853	0.403255626	0.671664275
O167	0.924257201	0.096565109	0.667735418
O168	0.677605974	0.100358389	0.664702399
O169	0.42535968	0.401490059	0.673613149
O170	0.674457805	0.597817632	0.6661912
O171	0.676062859	0.904723988	0.666439064
O172	0.926254988	0.594867311	0.670049012
O173	0.171512463	0.096059679	0.665679004
O174	0.422989426	0.095416992	0.674535307
O175	0.675054349	0.403435427	0.66788825
O176	0.183083658	0.59456029	0.672991462
O177	0.302911672	0.760009539	0.69543588
O178	0.560944934	0.733224256	0.703853937
O179	0.052556886	0.751016898	0.699182688
O180	0.785703201	0.738202726	0.701290153
O181	0.798517281	0.24910402	0.699713035
O182	0.550715472	0.251722909	0.703286687
O183	0.043894769	0.247647181	0.701100957
O184	0.296732582	0.245176212	0.704166856
O185	0.276072376	-0.014036938	0.716417202
O186	0.056118325	1.000727117	0.716688776
O187	0.572696799	0.006881718	0.716836418
O188	0.797712014	0.997149353	0.716706494
O189	0.782460539	0.516810594	0.717675544
O190	0.062225163	0.503014246	0.729862811
O191	0.556438092	0.522243602	0.717128283
O192	0.354107848	0.474715879	0.746529513
O193	0.207301091	0.667840834	0.760345597
O194	0.696169296	0.869514287	0.769441765
O195	0.411563141	0.118805058	0.758959231
O196	0.159497366	0.146911386	0.764745422
O197	0.929858335	0.656804213	0.760737823
O198	0.641452895	0.331251861	0.761269674
O199	0.680094537	0.675227618	0.761541105
O200	0.434246104	0.885341465	0.763276469
O201	0.685024403	0.139218721	0.766435312
O202	0.918270818	0.152614584	0.759246382
O203	0.939592399	0.860391983	0.75923953
O204	0.17199458	0.865257559	0.771149956
O205	0.911837659	0.35796932	0.759634618
O206	0.42766256	0.30562763	0.771158605
O207	0.174315248	0.338644936	0.765135971
O208	0.438366005	0.70034929	0.777757574
O209	0.56110739	0.785948736	0.814572495
H1	0.56110739	0.785948736	0.844572495
			
beta_OOH_init.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360137306	0.127455423	0.541996854
Nd3	0.412531532	0.643832159	0.729935732
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.923038086	0.248851207	0.500243565
Mn57	0.800864562	0.000230123	0.499943467
Mn58	0.672681103	0.246507988	0.50038371
Mn59	0.679210931	0.750993337	0.500240585
Mn60	0.555688222	0.50642812	0.50075223
Mn61	0.296263025	0.507291957	0.500907139
Mn62	0.051050168	0.000441332	0.500582436
Mn63	0.168032197	0.747419864	0.502027814
Mn64	0.427633309	0.74646226	0.502089959
Mn65	0.423930924	0.50238756	0.581824917
Mn66	0.171727415	0.501267053	0.582278153
Mn67	0.052084006	0.249947662	0.58307534
Mn68	0.296669128	0.740945716	0.58266704
Mn69	0.555709235	0.742266459	0.581897332
Mn70	0.677672027	0.498125465	0.582630449
Mn71	0.672577458	0.003279354	0.582330301
Mn72	0.800336593	0.249699936	0.583417649
Mn73	0.924188567	0.001272229	0.582430025
Mn74	0.926514124	0.498196505	0.582964517
Mn75	0.80122927	0.750221203	0.582515699
Mn76	0.045823911	0.747121207	0.583822872
Mn77	0.550210861	0.25810139	0.587033421
Mn78	0.172883733	0.989770231	0.585492852
Mn79	0.426050176	0.969830654	0.588393966
Mn80	0.297684787	0.270524611	0.594323465
Mn81	0.300330001	0.495411519	0.66392448
Mn82	0.425649758	0.753821939	0.662199424
Mn83	0.17560923	0.748057248	0.666452798
Mn84	0.55099365	0.498815043	0.663677595
Mn85	0.048440168	-0.000726807	0.665741167
Mn86	0.801283777	1.002162414	0.664549073
Mn87	0.923990809	0.250265786	0.66697329
Mn88	0.92705394	0.747229927	0.667005935
Mn89	0.804479978	0.497422614	0.664881432
Mn90	0.676065646	0.760373813	0.66218104
Mn91	0.676346248	0.252488775	0.667676681
Mn92	0.554142179	0.003144576	0.665887566
Mn93	0.294026486	-0.00214155	0.666798119
Mn94	0.052725823	0.500387763	0.668602008
Mn95	0.170290494	0.250501471	0.670693453
Mn96	0.427076487	0.248211539	0.671308168
Mn97	0.422852159	-0.006221018	0.732164945
Mn98	0.169975577	0.00538175	0.752916289
Mn99	0.062203646	0.755692294	0.75304456
Mn100	0.292656968	0.232473	0.755830558
Mn101	0.544449935	0.211271591	0.759521232
Mn102	0.682528559	0.998832022	0.75059862
Mn103	0.682076582	0.627489114	0.714361903
Mn104	0.8094387	0.765121129	0.758417415
Mn105	0.915952193	0.508320878	0.746802808
Mn106	0.926650385	1.006995869	0.742979883
Mn107	0.789371402	0.252358462	0.752648174
Mn108	0.03999498	0.255214145	0.753973939
Mn109	0.553697208	0.794465905	0.78621015
Mn110	0.197313991	0.483740862	0.746959474
Mn111	0.501750636	0.40491623	0.738278567
Mn112	0.299972581	0.785823124	0.777643926
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921549215	0.597702431	0.50054051
O104	0.679280444	0.599287439	0.500457515
O105	0.426847058	0.894042855	0.500244004
O106	0.672381484	0.093370279	0.500442151
O107	0.674168141	0.403976777	0.500830015
O108	0.925387387	0.096632205	0.501035528
O109	0.169534689	0.5984974	0.501207361
O110	0.426330342	0.59988245	0.501407055
O111	0.678883552	0.901447912	0.501493606
O112	0.187954828	0.090144686	0.502179809
O113	0.299544751	0.281782878	0.526576654
O114	0.535176166	0.24397975	0.530764731
O115	0.051753323	0.250178519	0.531572714
O116	0.798361589	0.248734928	0.532531426
O117	0.802213928	0.750947162	0.532428758
O118	0.554597474	0.747011644	0.53250091
O119	0.044880313	0.750220312	0.53314783
O120	0.297157584	0.746194691	0.533354161
O121	0.298300047	0.501334517	0.550332689
O122	0.046968141	0.49788117	0.550338011
O123	0.552873548	0.500449121	0.550813618
O124	0.801087727	0.497518884	0.550737163
O125	0.798914501	0.001833434	0.550556062
O126	0.052315995	1.000631636	0.551502279
O127	0.536083149	0.006358853	0.551815599
O128	0.299252125	0.969994718	0.555133853
O129	0.189276106	0.159717998	0.582269914
O130	0.677037605	0.348277944	0.582908989
O131	0.42596865	0.649093959	0.582492826
O132	0.170219985	0.650373047	0.582835275
O133	0.926050333	0.153383166	0.583567216
O134	0.674543089	0.844559662	0.582168925
O135	0.671400977	0.156396145	0.583802589
O136	0.424743814	0.354693689	0.583708847
O137	0.680073604	0.649982783	0.583366746
O138	0.923015739	0.651369522	0.583612927
O139	0.926478193	0.345150014	0.5835446
O140	0.171272793	0.351967186	0.58421862
O141	0.924827219	0.846539453	0.583784171
O142	0.427069746	0.830437267	0.583584377
O143	0.17120565	0.839304193	0.585503182
O144	0.423195154	0.169821285	0.594278752
O145	0.298529709	0.498669219	0.612853931
O146	0.549311467	0.499890714	0.614963057
O147	0.799033894	0.000486678	0.614158188
O148	0.050790883	0.500796932	0.615347728
O149	0.80261312	0.496435828	0.61534972
O150	0.045797343	0.00246956	0.615496691
O151	0.550707992	-0.003140525	0.616657707
O152	0.301626698	-0.003342805	0.617843055
O153	0.299086654	0.74762128	0.632807076
O154	0.552455777	0.751412319	0.631680775
O155	0.049247818	0.743785824	0.634961764
O156	0.799609188	0.252851976	0.634648059
O157	0.051595262	0.2526192	0.635577762
O158	0.802485352	0.75214146	0.633434262
O159	0.549684671	0.257685839	0.637481853
O160	0.298407857	0.26208246	0.641205358
O161	0.423210126	0.596604127	0.66696111
O162	0.171423941	0.901317252	0.66403437
O163	0.428347752	0.904612023	0.670748791
O164	0.923638383	0.902554491	0.668090568
O165	0.176824064	0.402970712	0.674523469
O166	0.925430753	0.403803931	0.670819034
O167	0.92453718	0.096874242	0.667772469
O168	0.67633259	0.099789264	0.665305952
O169	0.429870584	0.403545526	0.673207652
O170	0.678046616	0.599615521	0.664540862
O171	0.676760828	0.904642443	0.665868171
O172	0.927023689	0.596016795	0.668152649
O173	0.173255978	0.096205121	0.665803434
O174	0.424076525	0.094408369	0.673103202
O175	0.675776152	0.405038199	0.667340959
O176	0.180652039	0.595822215	0.671264838
O177	0.307685004	0.753196018	0.69629331
O178	0.558627768	0.737443207	0.697827662
O179	0.053126376	0.75134507	0.699089504
O180	0.785750667	0.740325562	0.700279482
O181	0.798964243	0.24984117	0.699252524
O182	0.550643109	0.253342238	0.702606573
O183	0.0444425	0.24773351	0.700624791
O184	0.298613216	0.245182932	0.703221801
O185	0.27816326	-0.014402308	0.716849981
O186	0.055610775	1.001890007	0.716983531
O187	0.569207938	0.003334434	0.717085446
O188	0.796128339	0.996029744	0.716803359
O189	0.786053892	0.519906411	0.716306437
O190	0.058022231	0.505743145	0.725786124
O191	0.562161878	0.525765304	0.715752031
O192	0.356258234	0.482124489	0.739501515
O193	0.204257148	0.668200866	0.760413866
O194	0.694989234	0.86989062	0.770977556
O195	0.411233818	0.119279428	0.75939739
O196	0.159917698	0.149540435	0.764458753
O197	0.928868843	0.65732073	0.760633211
O198	0.643435012	0.329402144	0.759609584
O199	0.678223057	0.674447969	0.759644878
O200	0.430762021	0.879024601	0.765754674
O201	0.683168699	0.13617147	0.7657003
O202	0.918602641	0.153136982	0.758743491
O203	0.936610316	0.860078496	0.758909581
O204	0.167291775	0.866286551	0.771716651
O205	0.912501281	0.358171136	0.759354209
O206	0.426756208	0.309504238	0.767586867
O207	0.175337707	0.343093816	0.761976716
O208	0.427963393	0.700424991	0.786712162
O209	0.58133443	0.803863323	0.828033964
O210	0.58133443	0.803863323	0.858033964
H1	0.58133443	0.803863323	0.878033964
			
beta_O_init.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360040058	0.127515624	0.541995681
Nd3	0.410841436	0.643105042	0.729982511
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.92301325	0.248846653	0.500248933
Mn57	0.800835112	0.000223543	0.4999402
Mn58	0.672650338	0.246509629	0.500387982
Mn59	0.679191647	0.75098572	0.500252226
Mn60	0.555688963	0.506409609	0.500758512
Mn61	0.296264259	0.507290088	0.500898136
Mn62	0.05103278	0.000433812	0.500557463
Mn63	0.168045955	0.747424872	0.502025635
Mn64	0.427649914	0.746464816	0.50210194
Mn65	0.423862736	0.502294387	0.581800638
Mn66	0.17155866	0.501187655	0.582212659
Mn67	0.051952947	0.24985038	0.583081533
Mn68	0.296602114	0.740881179	0.582678929
Mn69	0.555628952	0.742189658	0.581967264
Mn70	0.677556148	0.498022804	0.582669167
Mn71	0.672480082	0.00319821	0.582340918
Mn72	0.800183371	0.249607395	0.583444145
Mn73	0.924051982	0.001166216	0.582391885
Mn74	0.92638725	0.498077387	0.582938046
Mn75	0.801123601	0.750116266	0.58252995
Mn76	0.045695654	0.747018512	0.583797041
Mn77	0.550058933	0.258009506	0.587115539
Mn78	0.172793782	0.989596203	0.585401215
Mn79	0.426057857	0.969748179	0.588327694
Mn80	0.297541551	0.270374924	0.594388395
Mn81	0.300011759	0.495292893	0.663782939
Mn82	0.425324357	0.753901085	0.66232701
Mn83	0.175286127	0.747850362	0.666383339
Mn84	0.55062153	0.498610268	0.663756776
Mn85	0.048127677	-0.00086418	0.66565094
Mn86	0.80130739	1.001990263	0.664557
Mn87	0.923839278	0.250190145	0.666992427
Mn88	0.926956118	0.746857531	0.66700285
Mn89	0.804353707	0.497169433	0.664914165
Mn90	0.675952159	0.760156556	0.662240665
Mn91	0.676146551	0.252326268	0.66773887
Mn92	0.554311202	0.002841814	0.66594186
Mn93	0.293371725	-0.002303304	0.666596007
Mn94	0.052755685	0.500120724	0.668607466
Mn95	0.170114626	0.250336322	0.670692774
Mn96	0.426855099	0.248241861	0.671473841
Mn97	0.421801339	-0.005559735	0.731061155
Mn98	0.16990671	0.005162438	0.753063555
Mn99	0.062953822	0.755221556	0.753116485
Mn100	0.292769912	0.232327691	0.755910912
Mn101	0.544504832	0.211086399	0.75949703
Mn102	0.682846087	0.998988788	0.750837096
Mn103	0.681862652	0.627161014	0.714248324
Mn104	0.81100944	0.76519224	0.758374799
Mn105	0.916258388	0.508235371	0.746593172
Mn106	0.927052863	1.007150079	0.742802164
Mn107	0.789595721	0.252548822	0.752659856
Mn108	0.040155024	0.254993596	0.754038845
Mn109	0.559985241	0.791213691	0.783752646
Mn110	0.197362026	0.48380018	0.747740202
Mn111	0.502109917	0.404960795	0.738767001
Mn112	0.301330866	0.787552522	0.776798318
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921539595	0.597709776	0.500566463
O104	0.679255077	0.599291493	0.500484826
O105	0.426863399	0.894041187	0.500222466
O106	0.67235607	0.093370754	0.500445816
O107	0.674159561	0.403963238	0.500822707
O108	0.925363961	0.096625794	0.501046007
O109	0.169531261	0.598501095	0.501243144
O110	0.426345574	0.599885473	0.501446022
O111	0.678862635	0.901444908	0.501491963
O112	0.187920186	0.090160961	0.50217001
O113	0.299523578	0.28182712	0.526568284
O114	0.535083619	0.24398978	0.530754488
O115	0.051725588	0.250191977	0.531581431
O116	0.798291071	0.24872694	0.532545324
O117	0.802161432	0.75101264	0.53243808
O118	0.554587079	0.747125135	0.532546262
O119	0.044881221	0.750291223	0.533141982
O120	0.297157458	0.746284465	0.533364032
O121	0.298264852	0.501195607	0.550296648
O122	0.046832252	0.497727677	0.550299993
O123	0.55282847	0.500268771	0.550827624
O124	0.800896281	0.497423708	0.550739509
O125	0.798771922	0.001766365	0.550537262
O126	0.052226543	1.000553704	0.551459666
O127	0.536045753	0.006289718	0.551808894
O128	0.299232219	0.969912718	0.555035707
O129	0.189167243	0.159614458	0.582269701
O130	0.676878945	0.348185087	0.582988206
O131	0.425893386	0.649027736	0.582493086
O132	0.170153211	0.650316048	0.58282688
O133	0.925900973	0.153284512	0.583580842
O134	0.674456688	0.844466312	0.582270781
O135	0.671249999	0.156288306	0.583839079
O136	0.424582911	0.354585705	0.583805838
O137	0.679944994	0.649894673	0.583419049
O138	0.922901089	0.651273956	0.58353943
O139	0.926334186	0.345038558	0.583561858
O140	0.171169945	0.351856209	0.584275438
O141	0.924704794	0.84643152	0.583757899
O142	0.427013522	0.830391629	0.583668669
O143	0.171096109	0.839232132	0.585514975
O144	0.42308323	0.169611287	0.594310033
O145	0.298389596	0.498705758	0.612788446
O146	0.549091178	0.499859806	0.615001793
O147	0.798945392	0.000299257	0.614120696
O148	0.050628394	0.500755152	0.61523862
O149	0.802591555	0.496306476	0.615375212
O150	0.045674998	0.002278757	0.61540233
O151	0.550577614	-0.003378714	0.616662808
O152	0.301568796	-0.003543485	0.617717838
O153	0.298960258	0.747865018	0.632827644
O154	0.552184641	0.751282593	0.631823644
O155	0.048956421	0.743421656	0.634908335
O156	0.799401366	0.252937156	0.63468638
O157	0.051400769	0.252645969	0.635581209
O158	0.802334757	0.751770851	0.633465197
O159	0.549353915	0.257664364	0.6375941
O160	0.298413231	0.261775563	0.641272115
O161	0.422790032	0.596588876	0.66709661
O162	0.170948641	0.901128383	0.663884516
O163	0.428018071	0.904478541	0.670702709
O164	0.923576126	0.902314453	0.667975675
O165	0.176785728	0.402714577	0.674406214
O166	0.925361905	0.403557768	0.670952552
O167	0.92444453	0.096762762	0.667566961
O168	0.676295456	0.099548439	0.665193351
O169	0.429330818	0.403565426	0.673335716
O170	0.67776489	0.599369138	0.664518921
O171	0.676808729	0.904424857	0.665943469
O172	0.927010824	0.595755253	0.668259896
O173	0.172874063	0.096132589	0.665456752
O174	0.42385509	0.09383738	0.673520527
O175	0.675492397	0.404893759	0.667448647
O176	0.180561769	0.595735633	0.671163677
O177	0.306898099	0.753103764	0.696296218
O178	0.558707313	0.736990522	0.698148497
O179	0.053064298	0.751043959	0.699055805
O180	0.785936522	0.740028908	0.700279478
O181	0.798869583	0.249431097	0.699292593
O182	0.55061294	0.253104302	0.702715036
O183	0.044361345	0.247411603	0.700647782
O184	0.298187791	0.245020362	0.703312835
O185	0.276696677	-0.012789254	0.71640226
O186	0.055560056	1.002183311	0.716834895
O187	0.569611701	0.003067816	0.71710096
O188	0.796520595	0.995534106	0.71678141
O189	0.785971718	0.519555617	0.716265611
O190	0.058886965	0.505418697	0.7261362
O191	0.56161121	0.525599568	0.715870792
O192	0.356466645	0.481612391	0.740384383
O193	0.205304638	0.66749475	0.760465092
O194	0.696936071	0.870252264	0.771946532
O195	0.411119325	0.11950159	0.759025689
O196	0.15996676	0.149416926	0.764606696
O197	0.929853133	0.657183054	0.760550078
O198	0.643322837	0.329615135	0.759758677
O199	0.6791627	0.674288667	0.759563817
O200	0.425235556	0.879923037	0.76278073
O201	0.683505307	0.136546323	0.765706169
O202	0.918782466	0.152975359	0.758852668
O203	0.937894414	0.860169242	0.758893996
O204	0.166960056	0.865859271	0.771676632
O205	0.912674196	0.358131723	0.75927145
O206	0.427002045	0.30911038	0.767916767
O207	0.175321356	0.342876672	0.762306788
O208	0.429916993	0.70326092	0.787010533
O209	0.584900903	0.802857075	0.831054527
			
R_OH_fin.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360040058	0.127515624	0.541995681
Nd3	0.410841436	0.643105042	0.729982511
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.92301325	0.248846653	0.500248933
Mn57	0.800835112	0.000223543	0.4999402
Mn58	0.672650338	0.246509629	0.500387982
Mn59	0.679191647	0.75098572	0.500252226
Mn60	0.555688963	0.506409609	0.500758512
Mn61	0.296264259	0.507290088	0.500898136
Mn62	0.05103278	0.000433812	0.500557463
Mn63	0.168045955	0.747424872	0.502025635
Mn64	0.427649914	0.746464816	0.50210194
Mn65	0.423862736	0.502294387	0.581800638
Mn66	0.17155866	0.501187655	0.582212659
Mn67	0.051952947	0.24985038	0.583081533
Mn68	0.296602114	0.740881179	0.582678929
Mn69	0.555628952	0.742189658	0.581967264
Mn70	0.677556148	0.498022804	0.582669167
Mn71	0.672480082	0.00319821	0.582340918
Mn72	0.800183371	0.249607395	0.583444145
Mn73	0.924051982	0.001166216	0.582391885
Mn74	0.92638725	0.498077387	0.582938046
Mn75	0.801123601	0.750116266	0.58252995
Mn76	0.045695654	0.747018512	0.583797041
Mn77	0.550058933	0.258009506	0.587115539
Mn78	0.172793782	0.989596203	0.585401215
Mn79	0.426057857	0.969748179	0.588327694
Mn80	0.297541551	0.270374924	0.594388395
Mn81	0.300011759	0.495292893	0.663782939
Mn82	0.425324357	0.753901085	0.66232701
Mn83	0.175286127	0.747850362	0.666383339
Mn84	0.55062153	0.498610268	0.663756776
Mn85	0.048127677	-0.00086418	0.66565094
Mn86	0.80130739	1.001990263	0.664557
Mn87	0.923839278	0.250190145	0.666992427
Mn88	0.926956118	0.746857531	0.66700285
Mn89	0.804353707	0.497169433	0.664914165
Mn90	0.675952159	0.760156556	0.662240665
Mn91	0.676146551	0.252326268	0.66773887
Mn92	0.554311202	0.002841814	0.66594186
Mn93	0.293371725	-0.002303304	0.666596007
Mn94	0.052755685	0.500120724	0.668607466
Mn95	0.170114626	0.250336322	0.670692774
Mn96	0.426855099	0.248241861	0.671473841
Mn97	0.421801339	-0.005559735	0.731061155
Mn98	0.16990671	0.005162438	0.753063555
Mn99	0.062953822	0.755221556	0.753116485
Mn100	0.292769912	0.232327691	0.755910912
Mn101	0.544504832	0.211086399	0.75949703
Mn102	0.682846087	0.998988788	0.750837096
Mn103	0.681862652	0.627161014	0.714248324
Mn104	0.81100944	0.76519224	0.758374799
Mn105	0.916258388	0.508235371	0.746593172
Mn106	0.927052863	1.007150079	0.742802164
Mn107	0.789595721	0.252548822	0.752659856
Mn108	0.040155024	0.254993596	0.754038845
Mn109	0.559985241	0.791213691	0.783752646
Mn110	0.197362026	0.48380018	0.747740202
Mn111	0.502109917	0.404960795	0.738767001
Mn112	0.301330866	0.787552522	0.776798318
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921539595	0.597709776	0.500566463
O104	0.679255077	0.599291493	0.500484826
O105	0.426863399	0.894041187	0.500222466
O106	0.67235607	0.093370754	0.500445816
O107	0.674159561	0.403963238	0.500822707
O108	0.925363961	0.096625794	0.501046007
O109	0.169531261	0.598501095	0.501243144
O110	0.426345574	0.599885473	0.501446022
O111	0.678862635	0.901444908	0.501491963
O112	0.187920186	0.090160961	0.50217001
O113	0.299523578	0.28182712	0.526568284
O114	0.535083619	0.24398978	0.530754488
O115	0.051725588	0.250191977	0.531581431
O116	0.798291071	0.24872694	0.532545324
O117	0.802161432	0.75101264	0.53243808
O118	0.554587079	0.747125135	0.532546262
O119	0.044881221	0.750291223	0.533141982
O120	0.297157458	0.746284465	0.533364032
O121	0.298264852	0.501195607	0.550296648
O122	0.046832252	0.497727677	0.550299993
O123	0.55282847	0.500268771	0.550827624
O124	0.800896281	0.497423708	0.550739509
O125	0.798771922	0.001766365	0.550537262
O126	0.052226543	1.000553704	0.551459666
O127	0.536045753	0.006289718	0.551808894
O128	0.299232219	0.969912718	0.555035707
O129	0.189167243	0.159614458	0.582269701
O130	0.676878945	0.348185087	0.582988206
O131	0.425893386	0.649027736	0.582493086
O132	0.170153211	0.650316048	0.58282688
O133	0.925900973	0.153284512	0.583580842
O134	0.674456688	0.844466312	0.582270781
O135	0.671249999	0.156288306	0.583839079
O136	0.424582911	0.354585705	0.583805838
O137	0.679944994	0.649894673	0.583419049
O138	0.922901089	0.651273956	0.58353943
O139	0.926334186	0.345038558	0.583561858
O140	0.171169945	0.351856209	0.584275438
O141	0.924704794	0.84643152	0.583757899
O142	0.427013522	0.830391629	0.583668669
O143	0.171096109	0.839232132	0.585514975
O144	0.42308323	0.169611287	0.594310033
O145	0.298389596	0.498705758	0.612788446
O146	0.549091178	0.499859806	0.615001793
O147	0.798945392	0.000299257	0.614120696
O148	0.050628394	0.500755152	0.61523862
O149	0.802591555	0.496306476	0.615375212
O150	0.045674998	0.002278757	0.61540233
O151	0.550577614	-0.003378714	0.616662808
O152	0.301568796	-0.003543485	0.617717838
O153	0.298960258	0.747865018	0.632827644
O154	0.552184641	0.751282593	0.631823644
O155	0.048956421	0.743421656	0.634908335
O156	0.799401366	0.252937156	0.63468638
O157	0.051400769	0.252645969	0.635581209
O158	0.802334757	0.751770851	0.633465197
O159	0.549353915	0.257664364	0.6375941
O160	0.298413231	0.261775563	0.641272115
O161	0.422790032	0.596588876	0.66709661
O162	0.170948641	0.901128383	0.663884516
O163	0.428018071	0.904478541	0.670702709
O164	0.923576126	0.902314453	0.667975675
O165	0.176785728	0.402714577	0.674406214
O166	0.925361905	0.403557768	0.670952552
O167	0.92444453	0.096762762	0.667566961
O168	0.676295456	0.099548439	0.665193351
O169	0.429330818	0.403565426	0.673335716
O170	0.67776489	0.599369138	0.664518921
O171	0.676808729	0.904424857	0.665943469
O172	0.927010824	0.595755253	0.668259896
O173	0.172874063	0.096132589	0.665456752
O174	0.42385509	0.09383738	0.673520527
O175	0.675492397	0.404893759	0.667448647
O176	0.180561769	0.595735633	0.671163677
O177	0.306898099	0.753103764	0.696296218
O178	0.558707313	0.736990522	0.698148497
O179	0.053064298	0.751043959	0.699055805
O180	0.785936522	0.740028908	0.700279478
O181	0.798869583	0.249431097	0.699292593
O182	0.55061294	0.253104302	0.702715036
O183	0.044361345	0.247411603	0.700647782
O184	0.298187791	0.245020362	0.703312835
O185	0.276696677	-0.012789254	0.71640226
O186	0.055560056	1.002183311	0.716834895
O187	0.569611701	0.003067816	0.71710096
O188	0.796520595	0.995534106	0.71678141
O189	0.785971718	0.519555617	0.716265611
O190	0.058886965	0.505418697	0.7261362
O191	0.56161121	0.525599568	0.715870792
O192	0.356466645	0.481612391	0.740384383
O193	0.205304638	0.66749475	0.760465092
O194	0.696936071	0.870252264	0.771946532
O195	0.411119325	0.11950159	0.759025689
O196	0.15996676	0.149416926	0.764606696
O197	0.929853133	0.657183054	0.760550078
O198	0.643322837	0.329615135	0.759758677
O199	0.6791627	0.674288667	0.759563817
O200	0.425235556	0.879923037	0.76278073
O201	0.683505307	0.136546323	0.765706169
O202	0.918782466	0.152975359	0.758852668
O203	0.937894414	0.860169242	0.758893996
O204	0.166960056	0.865859271	0.771676632
O205	0.912674196	0.358131723	0.75927145
O206	0.427002045	0.30911038	0.767916767
O207	0.175321356	0.342876672	0.762306788
O208	0.429916993	0.70326092	0.787010533
O209	0.584900903	0.802857075	0.831054527
H1	0.531160606	0.759894657	0.843475933
			
R_OOH_fin.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.359819373	0.126183154	0.541783858
Nd3	0.36755955	0.614485916	0.731886037
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.92291197	0.248918248	0.500022067
Mn57	0.800812293	0.000281117	0.500077856
Mn58	0.672213103	0.246697237	0.500241371
Mn59	0.679061352	0.751297913	0.500384886
Mn60	0.55511752	0.506912802	0.50045676
Mn61	0.295704211	0.507279702	0.500946624
Mn62	0.051063336	0.00041011	0.500830526
Mn63	0.16805419	0.747705251	0.502169876
Mn64	0.42743533	0.746856698	0.502329685
Mn65	0.424377539	0.503319835	0.581519302
Mn66	0.170253118	0.50255675	0.582480005
Mn67	0.05144044	0.249595721	0.582088763
Mn68	0.296261635	0.742386542	0.583362721
Mn69	0.554293353	0.743367843	0.582541157
Mn70	0.677033539	0.500152635	0.581930446
Mn71	0.672127188	0.003791316	0.58288005
Mn72	0.800570348	0.25021397	0.58243321
Mn73	0.923699999	0.001473692	0.582612133
Mn74	0.923007831	0.499340376	0.582763298
Mn75	0.800223832	0.751460708	0.582879106
Mn76	0.04508366	0.747908359	0.584009307
Mn77	0.551535814	0.258614729	0.586673554
Mn78	0.172439457	0.99114729	0.586468635
Mn79	0.425746304	0.971898988	0.589642098
Mn80	0.29833774	0.271261836	0.593148201
Mn81	0.295122429	0.49636499	0.66295855
Mn82	0.424143959	0.751270064	0.66455905
Mn83	0.173443318	0.747660364	0.66649599
Mn84	0.542806369	0.50704986	0.661801363
Mn85	0.047585695	-0.003155071	0.666563914
Mn86	0.802094631	1.003100729	0.665585942
Mn87	0.922961591	0.253513575	0.6669979
Mn88	0.92522478	0.749311416	0.667853026
Mn89	0.797957317	0.501000155	0.666159724
Mn90	0.674274419	0.760406728	0.662970912
Mn91	0.679632025	0.246295158	0.666344809
Mn92	0.554632918	-0.001546364	0.667214631
Mn93	0.296133758	-0.010115314	0.668480915
Mn94	0.044287245	0.504075088	0.664612101
Mn95	0.167112378	0.234279415	0.666349735
Mn96	0.425130344	0.249026332	0.671768436
Mn97	0.42727199	0.010045781	0.731861042
Mn98	0.175137398	0.015346855	0.753581561
Mn99	0.06573738	0.767450912	0.754953074
Mn100	0.301095761	0.245446145	0.758392355
Mn101	0.544407112	0.22990032	0.763631803
Mn102	0.681554267	1.005954113	0.753205397
Mn103	0.672405593	0.631224509	0.715765344
Mn104	0.814883351	0.7673659	0.758538456
Mn105	0.923664255	0.508521106	0.746512799
Mn106	0.927750483	1.005842269	0.742438075
Mn107	0.796619848	0.247620735	0.75476626
Mn108	0.041455202	0.248797111	0.759557966
Mn109	0.561535585	0.79359039	0.774274543
Mn110	0.165297656	0.382102434	0.713482548
Mn111	0.584413518	0.390124007	0.720529259
Mn112	0.308809114	0.807313977	0.77184479
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921563404	0.59772355	0.500566231
O104	0.679117341	0.599464654	0.500624957
O105	0.426508267	0.89435765	0.500712093
O106	0.672337999	0.093563486	0.500654947
O107	0.673755151	0.404414518	0.500911093
O108	0.925323899	0.096782928	0.501297788
O109	0.169272573	0.598619252	0.501248747
O110	0.42567965	0.600116029	0.50154919
O111	0.678805239	0.901589674	0.501525511
O112	0.187866183	0.090028479	0.502291816
O113	0.299595447	0.281627671	0.526813433
O114	0.535314279	0.244570891	0.530597056
O115	0.051601223	0.251573456	0.531447779
O116	0.798022201	0.25019808	0.532185151
O117	0.801974955	0.752043997	0.532608335
O118	0.554315609	0.748011471	0.532856881
O119	0.044745226	0.750716348	0.533265341
O120	0.296782184	0.746983298	0.533753078
O121	0.295876124	0.500907246	0.550746382
O122	0.046681007	0.498527301	0.550520796
O123	0.550965536	0.501312836	0.550340834
O124	0.801272506	0.498036496	0.550374237
O125	0.798250842	0.000477366	0.550837413
O126	0.052510919	0.999621885	0.551916302
O127	0.535552585	0.006273179	0.552514841
O128	0.298937876	0.970406458	0.556673954
O129	0.188045254	0.159607301	0.581600831
O130	0.677625272	0.349496241	0.582825641
O131	0.424878538	0.650099018	0.582520606
O132	0.169755671	0.651184202	0.583296853
O133	0.925347119	0.153549498	0.581802116
O134	0.673151213	0.845622647	0.583309014
O135	0.672275071	0.156994729	0.583226533
O136	0.426708563	0.356428796	0.584202897
O137	0.679365387	0.651480943	0.583139056
O138	0.921331752	0.652412005	0.583603192
O139	0.925837955	0.345851602	0.583764997
O140	0.169245318	0.353262218	0.585450469
O141	0.924099788	0.847377115	0.584362736
O142	0.426625186	0.831880698	0.584565303
O143	0.170531454	0.839813789	0.586374231
O144	0.424594197	0.170308557	0.593471138
O145	0.298807502	0.500313013	0.614209755
O146	0.550082878	0.504519347	0.613192334
O147	0.799811848	0.00320127	0.614639939
O148	0.045831973	0.505086495	0.614851788
O149	0.798050938	0.498428448	0.61549049
O150	0.044360671	0.00388902	0.616355886
O151	0.550309651	0.000506267	0.617673202
O152	0.301724063	-0.000933537	0.619558785
O153	0.299287103	0.748647109	0.633887545
O154	0.549803141	0.747542371	0.632878942
O155	0.046620759	0.746725522	0.635335838
O156	0.800716907	0.250769582	0.634372244
O157	0.047634907	0.241193667	0.633984986
O158	0.801237652	0.752290212	0.63406971
O159	0.553688521	0.254410951	0.636768175
O160	0.299034903	0.245939228	0.640577452
O161	0.414526279	0.598361113	0.668426924
O162	0.170529652	0.898148137	0.664913785
O163	0.428708296	0.899280615	0.669259788
O164	0.922698791	0.902965997	0.670675067
O165	0.167143509	0.399317939	0.663815105
O166	0.92006012	0.406297068	0.666662035
O167	0.926393654	0.097894386	0.670416782
O168	0.676015383	0.098240989	0.666520015
O169	0.428482849	0.407738172	0.667768277
O170	0.672554444	0.602705463	0.666021857
O171	0.678492706	0.904501157	0.6652333
O172	0.922632172	0.597308486	0.668267851
O173	0.174571047	0.090066721	0.668787466
O174	0.42262577	0.086438447	0.68053593
O175	0.664805366	0.40628457	0.672038956
O176	0.173459382	0.595275907	0.665977079
O177	0.305073201	0.74986302	0.698043005
O178	0.556249069	0.740068077	0.699389337
O179	0.053016816	0.750191123	0.69958054
O180	0.782972592	0.741407951	0.701152882
O181	0.800063382	0.252709729	0.699466091
O182	0.560447158	0.252063837	0.703307757
O183	0.053309401	0.264649277	0.7015805
O184	0.273938911	0.262384404	0.70397794
O185	0.282295953	-0.02361675	0.719048071
O186	0.060780686	1.006472107	0.718652593
O187	0.573272736	-0.009058472	0.717657895
O188	0.793846959	1.003597485	0.718572646
O189	0.781189351	0.522532705	0.716826172
O190	0.057186432	0.487210678	0.714363339
O191	0.551586229	0.533445139	0.721057428
O192	0.283745497	0.47363984	0.712761387
O193	0.207771043	0.694403833	0.762396437
O194	0.699628399	0.873299938	0.771366419
O195	0.415621891	0.137434127	0.762352836
O196	0.169477894	0.154261159	0.768352572
O197	0.937002323	0.665665731	0.761216986
O198	0.663199588	0.335383745	0.760650711
O199	0.677523565	0.681221145	0.761406107
O200	0.438333012	0.903466039	0.767736424
O201	0.678212468	0.143103821	0.768263013
O202	0.921140461	0.146155523	0.761042819
O203	0.937529209	0.865405046	0.759306801
O204	0.168664908	0.882472036	0.773268962
O205	0.917770028	0.348619986	0.762096223
O206	0.433114508	0.333187763	0.759442499
O207	0.169377421	0.346452485	0.760153161
O208	0.431271442	0.711270595	0.778039856
O209	0.594313796	0.805267129	0.829023961
O210	0.51053721	0.765091745	0.850292191
H1	0.539769897	0.78181524	0.873401105
			
R_O_fin.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360137306	0.127455423	0.541996854
Nd3	0.412531532	0.643832159	0.729935732
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.923038086	0.248851207	0.500243565
Mn57	0.800864562	0.000230123	0.499943467
Mn58	0.672681103	0.246507988	0.50038371
Mn59	0.679210931	0.750993337	0.500240585
Mn60	0.555688222	0.50642812	0.50075223
Mn61	0.296263025	0.507291957	0.500907139
Mn62	0.051050168	0.000441332	0.500582436
Mn63	0.168032197	0.747419864	0.502027814
Mn64	0.427633309	0.74646226	0.502089959
Mn65	0.423930924	0.50238756	0.581824917
Mn66	0.171727415	0.501267053	0.582278153
Mn67	0.052084006	0.249947662	0.58307534
Mn68	0.296669128	0.740945716	0.58266704
Mn69	0.555709235	0.742266459	0.581897332
Mn70	0.677672027	0.498125465	0.582630449
Mn71	0.672577458	0.003279354	0.582330301
Mn72	0.800336593	0.249699936	0.583417649
Mn73	0.924188567	0.001272229	0.582430025
Mn74	0.926514124	0.498196505	0.582964517
Mn75	0.80122927	0.750221203	0.582515699
Mn76	0.045823911	0.747121207	0.583822872
Mn77	0.550210861	0.25810139	0.587033421
Mn78	0.172883733	0.989770231	0.585492852
Mn79	0.426050176	0.969830654	0.588393966
Mn80	0.297684787	0.270524611	0.594323465
Mn81	0.300330001	0.495411519	0.66392448
Mn82	0.425649758	0.753821939	0.662199424
Mn83	0.17560923	0.748057248	0.666452798
Mn84	0.55099365	0.498815043	0.663677595
Mn85	0.048440168	-0.000726807	0.665741167
Mn86	0.801283777	1.002162414	0.664549073
Mn87	0.923990809	0.250265786	0.66697329
Mn88	0.92705394	0.747229927	0.667005935
Mn89	0.804479978	0.497422614	0.664881432
Mn90	0.676065646	0.760373813	0.66218104
Mn91	0.676346248	0.252488775	0.667676681
Mn92	0.554142179	0.003144576	0.665887566
Mn93	0.294026486	-0.00214155	0.666798119
Mn94	0.052725823	0.500387763	0.668602008
Mn95	0.170290494	0.250501471	0.670693453
Mn96	0.427076487	0.248211539	0.671308168
Mn97	0.422852159	-0.006221018	0.732164945
Mn98	0.169975577	0.00538175	0.752916289
Mn99	0.062203646	0.755692294	0.75304456
Mn100	0.292656968	0.232473	0.755830558
Mn101	0.544449935	0.211271591	0.759521232
Mn102	0.682528559	0.998832022	0.75059862
Mn103	0.682076582	0.627489114	0.714361903
Mn104	0.8094387	0.765121129	0.758417415
Mn105	0.915952193	0.508320878	0.746802808
Mn106	0.926650385	1.006995869	0.742979883
Mn107	0.789371402	0.252358462	0.752648174
Mn108	0.03999498	0.255214145	0.753973939
Mn109	0.553697208	0.794465905	0.78621015
Mn110	0.197313991	0.483740862	0.746959474
Mn111	0.501750636	0.40491623	0.738278567
Mn112	0.299972581	0.785823124	0.777643926
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921549215	0.597702431	0.50054051
O104	0.679280444	0.599287439	0.500457515
O105	0.426847058	0.894042855	0.500244004
O106	0.672381484	0.093370279	0.500442151
O107	0.674168141	0.403976777	0.500830015
O108	0.925387387	0.096632205	0.501035528
O109	0.169534689	0.5984974	0.501207361
O110	0.426330342	0.59988245	0.501407055
O111	0.678883552	0.901447912	0.501493606
O112	0.187954828	0.090144686	0.502179809
O113	0.299544751	0.281782878	0.526576654
O114	0.535176166	0.24397975	0.530764731
O115	0.051753323	0.250178519	0.531572714
O116	0.798361589	0.248734928	0.532531426
O117	0.802213928	0.750947162	0.532428758
O118	0.554597474	0.747011644	0.53250091
O119	0.044880313	0.750220312	0.53314783
O120	0.297157584	0.746194691	0.533354161
O121	0.298300047	0.501334517	0.550332689
O122	0.046968141	0.49788117	0.550338011
O123	0.552873548	0.500449121	0.550813618
O124	0.801087727	0.497518884	0.550737163
O125	0.798914501	0.001833434	0.550556062
O126	0.052315995	1.000631636	0.551502279
O127	0.536083149	0.006358853	0.551815599
O128	0.299252125	0.969994718	0.555133853
O129	0.189276106	0.159717998	0.582269914
O130	0.677037605	0.348277944	0.582908989
O131	0.42596865	0.649093959	0.582492826
O132	0.170219985	0.650373047	0.582835275
O133	0.926050333	0.153383166	0.583567216
O134	0.674543089	0.844559662	0.582168925
O135	0.671400977	0.156396145	0.583802589
O136	0.424743814	0.354693689	0.583708847
O137	0.680073604	0.649982783	0.583366746
O138	0.923015739	0.651369522	0.583612927
O139	0.926478193	0.345150014	0.5835446
O140	0.171272793	0.351967186	0.58421862
O141	0.924827219	0.846539453	0.583784171
O142	0.427069746	0.830437267	0.583584377
O143	0.17120565	0.839304193	0.585503182
O144	0.423195154	0.169821285	0.594278752
O145	0.298529709	0.498669219	0.612853931
O146	0.549311467	0.499890714	0.614963057
O147	0.799033894	0.000486678	0.614158188
O148	0.050790883	0.500796932	0.615347728
O149	0.80261312	0.496435828	0.61534972
O150	0.045797343	0.00246956	0.615496691
O151	0.550707992	-0.003140525	0.616657707
O152	0.301626698	-0.003342805	0.617843055
O153	0.299086654	0.74762128	0.632807076
O154	0.552455777	0.751412319	0.631680775
O155	0.049247818	0.743785824	0.634961764
O156	0.799609188	0.252851976	0.634648059
O157	0.051595262	0.2526192	0.635577762
O158	0.802485352	0.75214146	0.633434262
O159	0.549684671	0.257685839	0.637481853
O160	0.298407857	0.26208246	0.641205358
O161	0.423210126	0.596604127	0.66696111
O162	0.171423941	0.901317252	0.66403437
O163	0.428347752	0.904612023	0.670748791
O164	0.923638383	0.902554491	0.668090568
O165	0.176824064	0.402970712	0.674523469
O166	0.925430753	0.403803931	0.670819034
O167	0.92453718	0.096874242	0.667772469
O168	0.67633259	0.099789264	0.665305952
O169	0.429870584	0.403545526	0.673207652
O170	0.678046616	0.599615521	0.664540862
O171	0.676760828	0.904642443	0.665868171
O172	0.927023689	0.596016795	0.668152649
O173	0.173255978	0.096205121	0.665803434
O174	0.424076525	0.094408369	0.673103202
O175	0.675776152	0.405038199	0.667340959
O176	0.180652039	0.595822215	0.671264838
O177	0.307685004	0.753196018	0.69629331
O178	0.558627768	0.737443207	0.697827662
O179	0.053126376	0.75134507	0.699089504
O180	0.785750667	0.740325562	0.700279482
O181	0.798964243	0.24984117	0.699252524
O182	0.550643109	0.253342238	0.702606573
O183	0.0444425	0.24773351	0.700624791
O184	0.298613216	0.245182932	0.703221801
O185	0.27816326	-0.014402308	0.716849981
O186	0.055610775	1.001890007	0.716983531
O187	0.569207938	0.003334434	0.717085446
O188	0.796128339	0.996029744	0.716803359
O189	0.786053892	0.519906411	0.716306437
O190	0.058022231	0.505743145	0.725786124
O191	0.562161878	0.525765304	0.715752031
O192	0.356258234	0.482124489	0.739501515
O193	0.204257148	0.668200866	0.760413866
O194	0.694989234	0.86989062	0.770977556
O195	0.411233818	0.119279428	0.75939739
O196	0.159917698	0.149540435	0.764458753
O197	0.928868843	0.65732073	0.760633211
O198	0.643435012	0.329402144	0.759609584
O199	0.678223057	0.674447969	0.759644878
O200	0.430762021	0.879024601	0.765754674
O201	0.683168699	0.13617147	0.7657003
O202	0.918602641	0.153136982	0.758743491
O203	0.936610316	0.860078496	0.758909581
O204	0.167291775	0.866286551	0.771716651
O205	0.912501281	0.358171136	0.759354209
O206	0.426756208	0.309504238	0.767586867
O207	0.175337707	0.343093816	0.761976716
O208	0.427963393	0.700424991	0.786712162
O209	0.58133443	0.803863323	0.828033964
			
alpha_OH_fin.vasp			
	6.810024	-11.8836	0
	13.659121	0	0
	-0.055774	-0.084976	48.50132
Nd1	0.420347948	0.15620572	0.592113192
Nd2	0.086882914	0.835292708	0.474586696
Nd3	0.75354958	0.501959375	0.358535626
Mn1	0.274363674	0.049596175	0.680919196
Mn2	0.06834205	0.518605817	0.657650448
Mn3	0.277323995	0.560723707	0.658816203
Mn4	0.564249797	0.525970116	0.658369645
Mn5	0.315717691	0.808116394	0.659230765
Mn6	0.816021109	0.314718543	0.654548497
Mn7	0.05513836	0.294250095	0.653597693
Mn8	0.55290938	0.790968009	0.6579378
Mn9	0.061051243	0.799926411	0.654767606
Mn10	0.54000905	0.309605797	0.654410994
Mn11	0.295479654	0.290046931	0.653167919
Mn12	0.541966999	0.073423653	0.653708613
Mn13	0.782240587	0.776949503	0.65140211
Mn14	0.83237015	0.034386069	0.65098692
Mn15	0.038875635	0.073154876	0.6527323
Mn16	0.829154467	0.533715414	0.654458115
Mn17	0.297204687	0.051989199	0.624060721
Mn18	0.66094855	0.136495899	0.603309712
Mn19	0.888437432	0.858985985	0.603756836
Mn20	0.60971687	0.392646431	0.600848543
Mn21	0.145746658	0.652095526	0.599972396
Mn22	0.610059091	0.886561673	0.600791242
Mn23	0.408541807	0.844486019	0.597015295
Mn24	0.386396885	0.633381253	0.596074697
Mn25	0.88113149	0.632798861	0.598151647
Mn26	0.886442502	0.129964602	0.597144535
Mn27	0.153923137	0.380067519	0.593795993
Mn28	0.367927589	0.421486815	0.592093995
Mn29	0.628368328	0.614502102	0.593492939
Mn30	0.160830507	0.874861349	0.593340192
Mn31	0.874865637	0.409410222	0.592610904
Mn32	0.108080104	0.135014675	0.590339967
Mn33	0.947747072	0.729456066	0.549224617
Mn34	0.72588157	0.195119991	0.544829801
Mn35	0.939836917	0.231157835	0.543008376
Mn36	0.223717301	0.195850887	0.543018971
Mn37	0.974474258	0.487701913	0.542344626
Mn38	0.479721312	0.979743923	0.536860675
Mn39	0.717215943	0.965972741	0.539295752
Mn40	0.218506743	0.465592665	0.538843958
Mn41	0.719747751	0.46624148	0.539223065
Mn42	0.217526036	0.966089294	0.53885321
Mn43	0.95627501	0.955628953	0.536720861
Mn44	0.219867535	0.731164811	0.535763663
Mn45	0.460129142	0.448414079	0.535038176
Mn46	0.496246656	0.700432016	0.534831748
Mn47	0.710385491	0.737858715	0.533174036
Mn48	0.496622577	0.203549245	0.531648454
Mn49	0.969090324	0.716667989	0.495213702
Mn50	0.32815541	0.8058829	0.486617685
Mn51	0.5650252	0.524322536	0.486510368
Mn52	0.274838847	0.058376756	0.484918063
Mn53	0.814012865	0.316922806	0.484615662
Mn54	0.283807476	0.553319878	0.48406283
Mn55	0.079997054	0.504488284	0.482018579
Mn56	0.052999982	0.29878107	0.481433326
Mn57	0.55019345	0.300805947	0.480872932
Mn58	0.553041299	0.797408076	0.480557309
Mn59	0.816624618	0.052597131	0.478730204
Mn60	0.033590614	0.088466605	0.477514277
Mn61	0.292892303	0.27918036	0.477467474
Mn62	0.829897278	0.539149259	0.476934537
Mn63	0.538774672	0.076116452	0.475866077
Mn64	0.768985424	0.805045292	0.47386986
Mn65	0.616139724	0.398030555	0.432565256
Mn66	0.392142803	0.860936639	0.428289168
Mn67	0.605021952	0.897647412	0.426441314
Mn68	0.890341849	0.863671267	0.426319086
Mn69	0.643417962	0.151677672	0.426219341
Mn70	0.145614498	0.642982405	0.423183763
Mn71	0.384944353	0.632308952	0.423124625
Mn72	0.886268713	0.130768376	0.423090057
Mn73	0.385676864	0.132913469	0.422849602
Mn74	0.884681943	0.632071182	0.422807628
Mn75	0.624150175	0.622052885	0.420565455
Mn76	0.889187896	0.395807249	0.419967335
Mn77	0.126492544	0.114266868	0.41974162
Mn78	0.164839879	0.368278699	0.418751061
Mn79	0.378788062	0.403724731	0.417283522
Mn80	0.163132095	0.868976721	0.415372763
Mn81	0.635756991	0.383334656	0.379162632
Mn82	0.994822077	0.472549567	0.370566614
Mn83	0.231691867	0.190989203	0.370459297
Mn84	0.941505513	0.725043422	0.368866992
Mn85	0.480679532	0.983589472	0.368564592
Mn86	0.950474143	0.219986545	0.368011759
Mn87	0.74666372	0.171154951	0.365967508
Mn88	0.719666648	0.965447737	0.365382256
Mn89	0.216860116	0.967472613	0.364821862
Mn90	0.219707966	0.464074742	0.364506239
Mn91	0.483291285	0.719263798	0.362679134
Mn92	0.700257281	0.755133271	0.361463207
Mn93	0.95955897	0.945847027	0.361416403
Mn94	0.496563945	0.205815925	0.360883466
Mn95	0.205441339	0.742783119	0.359815006
Mn96	0.43565209	0.471711959	0.35781879
Mn97	0.282806391	0.064697222	0.316514185
Mn98	0.05880947	0.527603305	0.312238098
Mn99	0.271688619	0.564314078	0.310390244
Mn100	0.557008516	0.530337934	0.310268015
Mn101	0.310084629	0.818344339	0.31016827
Mn102	0.812281165	0.309649072	0.307132692
Mn103	0.05161102	0.298975618	0.307073555
Mn104	0.552935379	0.797435043	0.307038986
Mn105	0.052343531	0.799580136	0.306798531
Mn106	0.55134861	0.298737849	0.306756558
Mn107	0.290816842	0.288719552	0.304514384
Mn108	0.555854562	0.062473915	0.303916264
Mn109	0.79315921	0.780933534	0.303690549
Mn110	0.831506546	0.034945365	0.302699991
Mn111	0.045454728	0.070391397	0.301232452
Mn112	0.829798762	0.535643388	0.299321692
O1	0.997952069	0.434219319	0.673463276
O2	0.189900107	0.210331368	0.675458959
O3	0.969044694	0.238307691	0.671876316
O4	0.185587135	0.981504378	0.668835679
O5	0.23118331	0.441748807	0.667968253
O6	0.490099211	0.689213109	0.666532802
O7	0.715600039	0.688158041	0.665040292
O8	0.226369264	0.731690978	0.666104361
O9	0.441432368	0.473265114	0.665581312
O10	0.448486339	0.245803848	0.665185546
O11	0.994465096	0.961055233	0.663211849
O12	0.734468374	0.474897719	0.666417902
O13	0.112475142	0.63618542	0.648738966
O14	0.652203555	0.360727488	0.647390071
O15	0.388632772	0.90985864	0.654354287
O16	0.661007059	0.144285227	0.646951544
O17	0.617689364	0.896658017	0.653525417
O18	0.882537092	0.851744145	0.646341135
O19	0.373021904	0.135122802	0.638299226
O20	0.912232241	0.617326457	0.644021021
O21	0.877000145	0.161781742	0.638668282
O22	0.137107078	0.358204763	0.633256111
O23	0.909874774	0.38077574	0.631741357
O24	0.118323738	0.150726541	0.629791345
O25	0.301640201	0.577622678	0.616515723
O26	0.525761582	0.551276988	0.616623061
O27	0.332562464	0.771850299	0.616820033
O28	0.566915409	0.76419072	0.610410741
O29	0.076157656	0.812219909	0.610895558
O30	0.595849581	0.041622873	0.610259597
O31	0.513555695	0.320317042	0.609469769
O32	0.307513159	0.334965359	0.607494926
O33	0.831469947	0.016671095	0.60776498
O34	0.769563587	0.792277584	0.607443063
O35	0.781171088	0.570171117	0.605352697
O36	0.047807132	0.031157836	0.602647075
O37	0.723127851	0.235404664	0.590805884
O38	0.987628963	0.692676749	0.591641967
O39	0.444438144	0.967296832	0.593260521
O40	0.993361715	0.476502975	0.58595581
O41	0.25588944	0.946178574	0.58465252
O42	0.222936995	0.184768549	0.584626345
O43	0.935457165	0.250165651	0.584330046
O44	0.695970198	0.454370368	0.583016235
O45	0.205960184	0.512914062	0.578535055
O46	0.243959821	0.716079247	0.575173459
O47	0.447641214	0.491973043	0.57414616
O48	0.471301138	0.691745345	0.574265545
O49	0.63925045	0.125912085	0.562922019
O50	0.862715644	0.882077895	0.562998118
O51	0.629663567	0.907043403	0.557706193
O52	0.846614926	0.660838309	0.55468828
O53	0.892342622	0.100247433	0.556232553
O54	0.166266494	0.36112801	0.551324906
O55	0.395990058	0.351057917	0.548138444
O56	0.878874994	0.420823595	0.550666659
O57	0.103378209	0.130452111	0.549794283
O58	0.118827379	0.902238599	0.546428296
O59	0.658576407	0.631628902	0.545968433
O60	0.404651066	0.143174474	0.545320715
O61	0.777088826	0.302120071	0.532471015
O62	0.318676491	0.02488028	0.530403159
O63	0.038481507	0.587062445	0.52927094
O64	0.336466175	0.807661205	0.528465966
O65	0.27174366	0.568609515	0.527568164
O66	0.55971373	0.511808374	0.527600468
O67	0.024328419	0.79491402	0.523413416
O68	0.589620319	0.271836829	0.521694839
O69	0.545515234	0.830502436	0.520618557
O70	0.79605196	0.030651636	0.519422445
O71	0.57985051	0.046518314	0.51482387
O72	0.794560282	0.808391255	0.513349498
O73	0.963149109	0.235919588	0.503852091
O74	0.195280914	0.217320266	0.503097471
O75	0.995146244	0.439683098	0.502721275
O76	0.231461313	0.424381285	0.497360233
O77	0.746860939	0.477967151	0.495810026
O78	0.252553805	0.722631386	0.495432667
O79	0.179949964	0.984104506	0.494173938
O80	0.970939021	0.003760353	0.494109559
O81	0.501449874	0.682111245	0.493897037
O82	0.444451344	0.456092896	0.492764354
O83	0.444012462	0.234906285	0.488695746
O84	0.71596442	0.696384607	0.486354194
O85	0.389323194	0.902185244	0.474196779
O86	0.661439629	0.363567545	0.473748989
O87	0.118993854	0.629284872	0.472865069
O88	0.657429765	0.145138124	0.469032616
O89	0.928899873	0.608613061	0.467927721
O90	0.890459607	0.851979388	0.467848202
O91	0.600726786	0.918591082	0.467804507
O92	0.359217187	0.119644128	0.466325531
O93	0.873551512	0.177236534	0.463059846
O94	0.911153686	0.380054454	0.459660795
O95	0.114275671	0.15720034	0.45964143
O96	0.142107807	0.361094155	0.457792702
O97	0.304009699	0.791381358	0.447290158
O98	0.531469439	0.551951771	0.446531404
O99	0.303438074	0.567986554	0.442792591
O100	0.514813023	0.331772415	0.44049077
O101	0.558726132	0.76632106	0.440393312
O102	0.83153699	0.028199421	0.435124663
O103	0.064073281	0.010481496	0.434615435
O104	0.542789633	0.088417751	0.434274325
O105	0.767949146	0.797618502	0.433710036
O106	0.786599925	0.567882	0.430806401
O107	0.327421098	0.297958009	0.429765303
O108	0.07115579	0.809479651	0.429308031
O109	0.443836208	0.966986848	0.415698369
O110	0.984015404	0.692331898	0.414358774
O111	0.704215499	0.255504136	0.412846404
O112	0.00384391	0.47366184	0.412391826
O113	0.940867738	0.232957095	0.412047713
O114	0.227851259	0.178117592	0.411623105
O115	0.691889073	0.462025503	0.406782804
O116	0.254837001	0.938348568	0.405641407
O117	0.213051705	0.49698023	0.404725695
O118	0.461992909	0.6984547	0.403212905
O119	0.247353634	0.712156591	0.398975945
O120	0.463797948	0.473462492	0.397353469
O121	0.630269711	0.90270386	0.387585935
O122	0.861846322	0.884396404	0.386669743
O123	0.661476449	0.106594572	0.386588697
O124	0.898127979	0.091047951	0.381309162
O125	0.413527605	0.144633818	0.379758956
O126	0.919220472	0.389298053	0.379381596
O127	0.84661663	0.650771173	0.378122867
O128	0.637605687	0.67042702	0.378058488
O129	0.16811654	0.348777912	0.377845967
O130	0.11111801	0.122759563	0.376713283
O131	0.110679129	0.901572952	0.372644675
O132	0.382631086	0.363051274	0.370303123
O133	0.055989861	0.568851911	0.358145708
O134	0.328106295	0.030234212	0.357697918
O135	0.785660521	0.295951539	0.356813998
O136	0.324096432	0.81180479	0.352981546
O137	0.59556654	0.275279728	0.351876651
O138	0.557126274	0.518646055	0.351797131
O139	0.267393453	0.585257749	0.351753436
O140	0.025883853	0.786310795	0.350274461
O141	0.540218178	0.843903201	0.347008775
O142	0.577820352	0.046721121	0.343609724
O143	0.780942338	0.823867007	0.343590359
O144	0.808774473	0.027760822	0.341741631
O145	0.970676365	0.458048025	0.331239088
O146	0.198136105	0.218618438	0.330480333
O147	0.97010474	0.23465322	0.326741521
O148	0.18147969	0.998439082	0.324439699
O149	0.225392799	0.432987727	0.324342242
O150	0.498203656	0.694866088	0.319073592
O151	0.730739947	0.677148163	0.318564364
O152	0.209456299	0.755084418	0.318223255
O153	0.434615812	0.464285169	0.317658966
O154	0.453266591	0.234548667	0.31475533
O155	0.994087765	0.964624676	0.313714232
O156	0.737822457	0.476146318	0.31325696
O157	0.110502874	0.633653515	0.299647298
O158	0.387176913	0.040412138	0.704080687
H1	0.362585892	0.104976771	0.716367457
			
alpha_OOH_fin.vasp			
	6.810024	-11.8836	0
	13.659121	0	0
	-0.055774	-0.084976	48.50132
Nd1	0.420347948	0.15620572	0.592113192
Nd2	0.086882914	0.835292708	0.474586696
Nd3	0.75354958	0.501959375	0.358535626
Mn1	0.274363674	0.049596175	0.680919196
Mn2	0.06834205	0.518605817	0.657650448
Mn3	0.277323995	0.560723707	0.658816203
Mn4	0.56433871	0.526041887	0.658408467
Mn5	0.314864688	0.808366194	0.659333012
Mn6	0.816336795	0.314685098	0.654544269
Mn7	0.055409911	0.294385372	0.653398962
Mn8	0.55290938	0.790968009	0.6579378
Mn9	0.061051243	0.799926411	0.654767606
Mn10	0.54000905	0.309605797	0.654410994
Mn11	0.295163752	0.289387626	0.65356153
Mn12	0.543342082	0.073840885	0.653555213
Mn13	0.782240587	0.776949503	0.65140211
Mn14	0.83237015	0.034386069	0.65098692
Mn15	0.038875635	0.073154876	0.6527323
Mn16	0.829370264	0.533663753	0.654474714
Mn17	0.297528873	0.052395278	0.624120685
Mn18	0.66094855	0.136495899	0.603309712
Mn19	0.888437432	0.858985985	0.603756836
Mn20	0.60971687	0.392646431	0.600848543
Mn21	0.145732931	0.651988138	0.600015931
Mn22	0.610008622	0.886515634	0.600852182
Mn23	0.408339562	0.844502236	0.597163107
Mn24	0.386396885	0.633381253	0.596074697
Mn25	0.88113149	0.632798861	0.598151647
Mn26	0.886442502	0.129964602	0.597144535
Mn27	0.154037835	0.380399905	0.593759183
Mn28	0.367975726	0.421347112	0.592124198
Mn29	0.628335604	0.614507236	0.593530331
Mn30	0.160778888	0.874775615	0.593298985
Mn31	0.874914997	0.409408327	0.59260113
Mn32	0.108080104	0.135014675	0.590339967
Mn33	0.947747072	0.729456066	0.549224617
Mn34	0.72588157	0.195119991	0.544829801
Mn35	0.93990286	0.231133176	0.543014396
Mn36	0.223791485	0.195795069	0.543028501
Mn37	0.974535818	0.487652071	0.542353322
Mn38	0.479721312	0.979743923	0.536860675
Mn39	0.717215943	0.965972741	0.539295752
Mn40	0.218506743	0.465592665	0.538843958
Mn41	0.719759675	0.466263649	0.539233225
Mn42	0.217618966	0.966011946	0.538867002
Mn43	0.956269425	0.955625466	0.536713284
Mn44	0.219867535	0.731164811	0.535763663
Mn45	0.460129142	0.448414079	0.535038176
Mn46	0.496246656	0.700432016	0.534831748
Mn47	0.710363793	0.73788085	0.533181866
Mn48	0.496651938	0.2035516	0.531650761
Mn49	0.969090324	0.716667989	0.495213702
Mn50	0.32815541	0.8058829	0.486617685
Mn51	0.5650252	0.524322536	0.486510368
Mn52	0.274838847	0.058376756	0.484918063
Mn53	0.814012865	0.316922806	0.484615662
Mn54	0.283807476	0.553319878	0.48406283
Mn55	0.079997054	0.504488284	0.482018579
Mn56	0.052999982	0.29878107	0.481433326
Mn57	0.55019345	0.300805947	0.480872932
Mn58	0.553041299	0.797408076	0.480557309
Mn59	0.816624618	0.052597131	0.478730204
Mn60	0.033590614	0.088466605	0.477514277
Mn61	0.292892303	0.27918036	0.477467474
Mn62	0.829897278	0.539149259	0.476934537
Mn63	0.538774672	0.076116452	0.475866077
Mn64	0.768985424	0.805045292	0.47386986
Mn65	0.616139724	0.398030555	0.432565256
Mn66	0.392142803	0.860936639	0.428289168
Mn67	0.605021952	0.897647412	0.426441314
Mn68	0.890341849	0.863671267	0.426319086
Mn69	0.643417962	0.151677672	0.426219341
Mn70	0.145614498	0.642982405	0.423183763
Mn71	0.384944353	0.632308952	0.423124625
Mn72	0.886268713	0.130768376	0.423090057
Mn73	0.385676864	0.132913469	0.422849602
Mn74	0.884681943	0.632071182	0.422807628
Mn75	0.624150175	0.622052885	0.420565455
Mn76	0.889187896	0.395807249	0.419967335
Mn77	0.126492544	0.114266868	0.41974162
Mn78	0.164839879	0.368278699	0.418751061
Mn79	0.378788062	0.403724731	0.417283522
Mn80	0.163132095	0.868976721	0.415372763
Mn81	0.635756991	0.383334656	0.379162632
Mn82	0.994822077	0.472549567	0.370566614
Mn83	0.231691867	0.190989203	0.370459297
Mn84	0.941505513	0.725043422	0.368866992
Mn85	0.480679532	0.983589472	0.368564592
Mn86	0.950474143	0.219986545	0.368011759
Mn87	0.74666372	0.171154951	0.365967508
Mn88	0.719666648	0.965447737	0.365382256
Mn89	0.216860116	0.967472613	0.364821862
Mn90	0.219707966	0.464074742	0.364506239
Mn91	0.483291285	0.719263798	0.362679134
Mn92	0.700257281	0.755133271	0.361463207
Mn93	0.95955897	0.945847027	0.361416403
Mn94	0.496563945	0.205815925	0.360883466
Mn95	0.205441339	0.742783119	0.359815006
Mn96	0.43565209	0.471711959	0.35781879
Mn97	0.282806391	0.064697222	0.316514185
Mn98	0.05880947	0.527603305	0.312238098
Mn99	0.271688619	0.564314078	0.310390244
Mn100	0.557008516	0.530337934	0.310268015
Mn101	0.310084629	0.818344339	0.31016827
Mn102	0.812281165	0.309649072	0.307132692
Mn103	0.05161102	0.298975618	0.307073555
Mn104	0.552935379	0.797435043	0.307038986
Mn105	0.052343531	0.799580136	0.306798531
Mn106	0.55134861	0.298737849	0.306756558
Mn107	0.290816842	0.288719552	0.304514384
Mn108	0.555854562	0.062473915	0.303916264
Mn109	0.79315921	0.780933534	0.303690549
Mn110	0.831506546	0.034945365	0.302699991
Mn111	0.045454728	0.070391397	0.301232452
Mn112	0.829798762	0.535643388	0.299321692
O1	0.997855509	0.434315957	0.673399221
O2	0.18954228	0.212252259	0.674837256
O3	0.969770338	0.23786625	0.67179366
O4	0.184173233	0.982101385	0.669809966
O5	0.230856931	0.441699595	0.668084221
O6	0.490091489	0.689401814	0.666638063
O7	0.715599279	0.688282299	0.665077154
O8	0.225830458	0.731619132	0.66619595
O9	0.441445823	0.473310285	0.665608675
O10	0.44868046	0.245967955	0.665089907
O11	0.994489907	0.960928561	0.663136599
O12	0.734752958	0.474835553	0.666469191
O13	0.112486106	0.636045923	0.648659139
O14	0.652335959	0.360677112	0.647465605
O15	0.387615933	0.909873252	0.65409432
O16	0.661136914	0.144021458	0.647050478
O17	0.617846495	0.896804273	0.653469772
O18	0.882569191	0.851644002	0.646359453
O19	0.374101214	0.134621452	0.638522156
O20	0.912203893	0.617438463	0.644037756
O21	0.877116603	0.161661199	0.638684634
O22	0.13647234	0.359234968	0.633079618
O23	0.909740936	0.380661072	0.631682622
O24	0.118857852	0.150177773	0.629770515
O25	0.301687294	0.577524262	0.616531383
O26	0.525817056	0.551291516	0.616658525
O27	0.332292735	0.771804108	0.616929073
O28	0.566846423	0.764108862	0.610502773
O29	0.076112102	0.812212651	0.61088137
O30	0.595943429	0.041751564	0.610261011
O31	0.513694395	0.320222116	0.609500795
O32	0.30760175	0.334781504	0.607501609
O33	0.831425582	0.016655667	0.607787431
O34	0.769588813	0.792212492	0.607449714
O35	0.781193057	0.570220317	0.605346625
O36	0.047944808	0.031039051	0.602661128
O37	0.723168719	0.235312	0.590861799
O38	0.98758972	0.692682624	0.591644358
O39	0.444257656	0.967450916	0.593463022
O40	0.993419096	0.4766217	0.585894195
O41	0.256020034	0.945667814	0.584534026
O42	0.223176728	0.184576156	0.584655532
O43	0.935532729	0.250133143	0.584332374
O44	0.695951095	0.454405569	0.583019385
O45	0.205980799	0.512832552	0.57855815
O46	0.243941484	0.716068273	0.575177722
O47	0.447706235	0.491886124	0.574166637
O48	0.471247601	0.691870829	0.574297222
O49	0.639171208	0.125998741	0.562938988
O50	0.862663419	0.882092837	0.562997919
O51	0.629465795	0.907214388	0.557755872
O52	0.846583019	0.660896133	0.554682319
O53	0.892359988	0.100222763	0.556246236
O54	0.166401033	0.361074449	0.551315201
O55	0.396007796	0.351050881	0.548146259
O56	0.878933232	0.4208199	0.550672112
O57	0.103433601	0.13048748	0.54979413
O58	0.118833811	0.902196053	0.54640238
O59	0.658558639	0.631657082	0.54598046
O60	0.404708223	0.143148383	0.545321141
O61	0.777126048	0.302132191	0.532496186
O62	0.318733991	0.024826833	0.530396792
O63	0.038528557	0.587006609	0.529294678
O64	0.336511263	0.807585913	0.528449167
O65	0.271770494	0.568605217	0.527579331
O66	0.559716316	0.511814481	0.527602895
O67	0.024308225	0.794891919	0.523412679
O68	0.589628954	0.27184579	0.521697712
O69	0.545561466	0.830518352	0.52061741
O70	0.796051144	0.030660019	0.519427415
O71	0.579910509	0.046527907	0.51482602
O72	0.794495463	0.808421456	0.513353131
O73	0.963149234	0.235910733	0.503851052
O74	0.19527256	0.217300589	0.503095632
O75	0.995110462	0.439727253	0.502733885
O76	0.231461313	0.424381285	0.497360233
O77	0.746860939	0.477967151	0.495810026
O78	0.252553805	0.722631386	0.495432667
O79	0.179949964	0.984104506	0.494173938
O80	0.970939021	0.003760353	0.494109559
O81	0.501449874	0.682111245	0.493897037
O82	0.444451344	0.456092896	0.492764354
O83	0.444012462	0.234906285	0.488695746
O84	0.71596442	0.696384607	0.486354194
O85	0.389323194	0.902185244	0.474196779
O86	0.661439629	0.363567545	0.473748989
O87	0.118993854	0.629284872	0.472865069
O88	0.657429765	0.145138124	0.469032616
O89	0.928899873	0.608613061	0.467927721
O90	0.890459607	0.851979388	0.467848202
O91	0.600726786	0.918591082	0.467804507
O92	0.359217187	0.119644128	0.466325531
O93	0.873551512	0.177236534	0.463059846
O94	0.911153686	0.380054454	0.459660795
O95	0.114275671	0.15720034	0.45964143
O96	0.142107807	0.361094155	0.457792702
O97	0.304009699	0.791381358	0.447290158
O98	0.531469439	0.551951771	0.446531404
O99	0.303438074	0.567986554	0.442792591
O100	0.514813023	0.331772415	0.44049077
O101	0.558726132	0.76632106	0.440393312
O102	0.83153699	0.028199421	0.435124663
O103	0.064073281	0.010481496	0.434615435
O104	0.542789633	0.088417751	0.434274325
O105	0.767949146	0.797618502	0.433710036
O106	0.786599925	0.567882	0.430806401
O107	0.327421098	0.297958009	0.429765303
O108	0.07115579	0.809479651	0.429308031
O109	0.443836208	0.966986848	0.415698369
O110	0.984015404	0.692331898	0.414358774
O111	0.704215499	0.255504136	0.412846404
O112	0.00384391	0.47366184	0.412391826
O113	0.940867738	0.232957095	0.412047713
O114	0.227851259	0.178117592	0.411623105
O115	0.691889073	0.462025503	0.406782804
O116	0.254837001	0.938348568	0.405641407
O117	0.213051705	0.49698023	0.404725695
O118	0.461992909	0.6984547	0.403212905
O119	0.247353634	0.712156591	0.398975945
O120	0.463797948	0.473462492	0.397353469
O121	0.630269711	0.90270386	0.387585935
O122	0.861846322	0.884396404	0.386669743
O123	0.661476449	0.106594572	0.386588697
O124	0.898127979	0.091047951	0.381309162
O125	0.413527605	0.144633818	0.379758956
O126	0.919220472	0.389298053	0.379381596
O127	0.84661663	0.650771173	0.378122867
O128	0.637605687	0.67042702	0.378058488
O129	0.16811654	0.348777912	0.377845967
O130	0.11111801	0.122759563	0.376713283
O131	0.110679129	0.901572952	0.372644675
O132	0.382631086	0.363051274	0.370303123
O133	0.055989861	0.568851911	0.358145708
O134	0.328106295	0.030234212	0.357697918
O135	0.785660521	0.295951539	0.356813998
O136	0.324096432	0.81180479	0.352981546
O137	0.59556654	0.275279728	0.351876651
O138	0.557126274	0.518646055	0.351797131
O139	0.267393453	0.585257749	0.351753436
O140	0.025883853	0.786310795	0.350274461
O141	0.540218178	0.843903201	0.347008775
O142	0.577820352	0.046721121	0.343609724
O143	0.780942338	0.823867007	0.343590359
O144	0.808774473	0.027760822	0.341741631
O145	0.970676365	0.458048025	0.331239088
O146	0.198136105	0.218618438	0.330480333
O147	0.97010474	0.23465322	0.326741521
O148	0.18147969	0.998439082	0.324439699
O149	0.225392799	0.432987727	0.324342242
O150	0.498203656	0.694866088	0.319073592
O151	0.730739947	0.677148163	0.318564364
O152	0.209456299	0.755084418	0.318223255
O153	0.434615812	0.464285169	0.317658966
O154	0.453266591	0.234548667	0.31475533
O155	0.994087765	0.964624676	0.313714232
O156	0.737822457	0.476146318	0.31325696
O157	0.110502874	0.633653515	0.299647298
O158	0.395183561	0.055366818	0.699169993
O159	0.363954649	0.01561712	0.724205175
H1	0.330488743	0.084715204	0.735344801
			
alpha_O_fin.vasp			
	6.810024	-11.8836	0
	13.659121	0	0
	-0.055774	-0.084976	48.50132
Nd1	0.420347948	0.15620572	0.592113192
Nd2	0.086882914	0.835292708	0.474586696
Nd3	0.75354958	0.501959375	0.358535626
Mn1	0.274363674	0.049596175	0.680919196
Mn2	0.06834205	0.518605817	0.657650448
Mn3	0.277323995	0.560723707	0.658816203
Mn4	0.564249797	0.525970116	0.658369645
Mn5	0.315717691	0.808116394	0.659230765
Mn6	0.816021109	0.314718543	0.654548497
Mn7	0.05513836	0.294250095	0.653597693
Mn8	0.55290938	0.790968009	0.6579378
Mn9	0.061051243	0.799926411	0.654767606
Mn10	0.54000905	0.309605797	0.654410994
Mn11	0.295479654	0.290046931	0.653167919
Mn12	0.541966999	0.073423653	0.653708613
Mn13	0.782240587	0.776949503	0.65140211
Mn14	0.83237015	0.034386069	0.65098692
Mn15	0.038875635	0.073154876	0.6527323
Mn16	0.829154467	0.533715414	0.654458115
Mn17	0.297204687	0.051989199	0.624060721
Mn18	0.66094855	0.136495899	0.603309712
Mn19	0.888437432	0.858985985	0.603756836
Mn20	0.60971687	0.392646431	0.600848543
Mn21	0.145746658	0.652095526	0.599972396
Mn22	0.610059091	0.886561673	0.600791242
Mn23	0.408541807	0.844486019	0.597015295
Mn24	0.386396885	0.633381253	0.596074697
Mn25	0.88113149	0.632798861	0.598151647
Mn26	0.886442502	0.129964602	0.597144535
Mn27	0.153923137	0.380067519	0.593795993
Mn28	0.367927589	0.421486815	0.592093995
Mn29	0.628368328	0.614502102	0.593492939
Mn30	0.160830507	0.874861349	0.593340192
Mn31	0.874865637	0.409410222	0.592610904
Mn32	0.108080104	0.135014675	0.590339967
Mn33	0.947747072	0.729456066	0.549224617
Mn34	0.72588157	0.195119991	0.544829801
Mn35	0.939836917	0.231157835	0.543008376
Mn36	0.223717301	0.195850887	0.543018971
Mn37	0.974474258	0.487701913	0.542344626
Mn38	0.479721312	0.979743923	0.536860675
Mn39	0.717215943	0.965972741	0.539295752
Mn40	0.218506743	0.465592665	0.538843958
Mn41	0.719747751	0.46624148	0.539223065
Mn42	0.217526036	0.966089294	0.53885321
Mn43	0.95627501	0.955628953	0.536720861
Mn44	0.219867535	0.731164811	0.535763663
Mn45	0.460129142	0.448414079	0.535038176
Mn46	0.496246656	0.700432016	0.534831748
Mn47	0.710385491	0.737858715	0.533174036
Mn48	0.496622577	0.203549245	0.531648454
Mn49	0.969090324	0.716667989	0.495213702
Mn50	0.32815541	0.8058829	0.486617685
Mn51	0.5650252	0.524322536	0.486510368
Mn52	0.274838847	0.058376756	0.484918063
Mn53	0.814012865	0.316922806	0.484615662
Mn54	0.283807476	0.553319878	0.48406283
Mn55	0.079997054	0.504488284	0.482018579
Mn56	0.052999982	0.29878107	0.481433326
Mn57	0.55019345	0.300805947	0.480872932
Mn58	0.553041299	0.797408076	0.480557309
Mn59	0.816624618	0.052597131	0.478730204
Mn60	0.033590614	0.088466605	0.477514277
Mn61	0.292892303	0.27918036	0.477467474
Mn62	0.829897278	0.539149259	0.476934537
Mn63	0.538774672	0.076116452	0.475866077
Mn64	0.768985424	0.805045292	0.47386986
Mn65	0.616139724	0.398030555	0.432565256
Mn66	0.392142803	0.860936639	0.428289168
Mn67	0.605021952	0.897647412	0.426441314
Mn68	0.890341849	0.863671267	0.426319086
Mn69	0.643417962	0.151677672	0.426219341
Mn70	0.145614498	0.642982405	0.423183763
Mn71	0.384944353	0.632308952	0.423124625
Mn72	0.886268713	0.130768376	0.423090057
Mn73	0.385676864	0.132913469	0.422849602
Mn74	0.884681943	0.632071182	0.422807628
Mn75	0.624150175	0.622052885	0.420565455
Mn76	0.889187896	0.395807249	0.419967335
Mn77	0.126492544	0.114266868	0.41974162
Mn78	0.164839879	0.368278699	0.418751061
Mn79	0.378788062	0.403724731	0.417283522
Mn80	0.163132095	0.868976721	0.415372763
Mn81	0.635756991	0.383334656	0.379162632
Mn82	0.994822077	0.472549567	0.370566614
Mn83	0.231691867	0.190989203	0.370459297
Mn84	0.941505513	0.725043422	0.368866992
Mn85	0.480679532	0.983589472	0.368564592
Mn86	0.950474143	0.219986545	0.368011759
Mn87	0.74666372	0.171154951	0.365967508
Mn88	0.719666648	0.965447737	0.365382256
Mn89	0.216860116	0.967472613	0.364821862
Mn90	0.219707966	0.464074742	0.364506239
Mn91	0.483291285	0.719263798	0.362679134
Mn92	0.700257281	0.755133271	0.361463207
Mn93	0.95955897	0.945847027	0.361416403
Mn94	0.496563945	0.205815925	0.360883466
Mn95	0.205441339	0.742783119	0.359815006
Mn96	0.43565209	0.471711959	0.35781879
Mn97	0.282806391	0.064697222	0.316514185
Mn98	0.05880947	0.527603305	0.312238098
Mn99	0.271688619	0.564314078	0.310390244
Mn100	0.557008516	0.530337934	0.310268015
Mn101	0.310084629	0.818344339	0.31016827
Mn102	0.812281165	0.309649072	0.307132692
Mn103	0.05161102	0.298975618	0.307073555
Mn104	0.552935379	0.797435043	0.307038986
Mn105	0.052343531	0.799580136	0.306798531
Mn106	0.55134861	0.298737849	0.306756558
Mn107	0.290816842	0.288719552	0.304514384
Mn108	0.555854562	0.062473915	0.303916264
Mn109	0.79315921	0.780933534	0.303690549
Mn110	0.831506546	0.034945365	0.302699991
Mn111	0.045454728	0.070391397	0.301232452
Mn112	0.829798762	0.535643388	0.299321692
O1	0.997952069	0.434219319	0.673463276
O2	0.189900107	0.210331368	0.675458959
O3	0.969044694	0.238307691	0.671876316
O4	0.185587135	0.981504378	0.668835679
O5	0.23118331	0.441748807	0.667968253
O6	0.490099211	0.689213109	0.666532802
O7	0.715600039	0.688158041	0.665040292
O8	0.226369264	0.731690978	0.666104361
O9	0.441432368	0.473265114	0.665581312
O10	0.448486339	0.245803848	0.665185546
O11	0.994465096	0.961055233	0.663211849
O12	0.734468374	0.474897719	0.666417902
O13	0.112475142	0.63618542	0.648738966
O14	0.652203555	0.360727488	0.647390071
O15	0.388632772	0.90985864	0.654354287
O16	0.661007059	0.144285227	0.646951544
O17	0.617689364	0.896658017	0.653525417
O18	0.882537092	0.851744145	0.646341135
O19	0.373021904	0.135122802	0.638299226
O20	0.912232241	0.617326457	0.644021021
O21	0.877000145	0.161781742	0.638668282
O22	0.137107078	0.358204763	0.633256111
O23	0.909874774	0.38077574	0.631741357
O24	0.118323738	0.150726541	0.629791345
O25	0.301640201	0.577622678	0.616515723
O26	0.525761582	0.551276988	0.616623061
O27	0.332562464	0.771850299	0.616820033
O28	0.566915409	0.76419072	0.610410741
O29	0.076157656	0.812219909	0.610895558
O30	0.595849581	0.041622873	0.610259597
O31	0.513555695	0.320317042	0.609469769
O32	0.307513159	0.334965359	0.607494926
O33	0.831469947	0.016671095	0.60776498
O34	0.769563587	0.792277584	0.607443063
O35	0.781171088	0.570171117	0.605352697
O36	0.047807132	0.031157836	0.602647075
O37	0.723127851	0.235404664	0.590805884
O38	0.987628963	0.692676749	0.591641967
O39	0.444438144	0.967296832	0.593260521
O40	0.993361715	0.476502975	0.58595581
O41	0.25588944	0.946178574	0.58465252
O42	0.222936995	0.184768549	0.584626345
O43	0.935457165	0.250165651	0.584330046
O44	0.695970198	0.454370368	0.583016235
O45	0.205960184	0.512914062	0.578535055
O46	0.243959821	0.716079247	0.575173459
O47	0.447641214	0.491973043	0.57414616
O48	0.471301138	0.691745345	0.574265545
O49	0.63925045	0.125912085	0.562922019
O50	0.862715644	0.882077895	0.562998118
O51	0.629663567	0.907043403	0.557706193
O52	0.846614926	0.660838309	0.55468828
O53	0.892342622	0.100247433	0.556232553
O54	0.166266494	0.36112801	0.551324906
O55	0.395990058	0.351057917	0.548138444
O56	0.878874994	0.420823595	0.550666659
O57	0.103378209	0.130452111	0.549794283
O58	0.118827379	0.902238599	0.546428296
O59	0.658576407	0.631628902	0.545968433
O60	0.404651066	0.143174474	0.545320715
O61	0.777088826	0.302120071	0.532471015
O62	0.318676491	0.02488028	0.530403159
O63	0.038481507	0.587062445	0.52927094
O64	0.336466175	0.807661205	0.528465966
O65	0.27174366	0.568609515	0.527568164
O66	0.55971373	0.511808374	0.527600468
O67	0.024328419	0.79491402	0.523413416
O68	0.589620319	0.271836829	0.521694839
O69	0.545515234	0.830502436	0.520618557
O70	0.79605196	0.030651636	0.519422445
O71	0.57985051	0.046518314	0.51482387
O72	0.794560282	0.808391255	0.513349498
O73	0.963149109	0.235919588	0.503852091
O74	0.195280914	0.217320266	0.503097471
O75	0.995146244	0.439683098	0.502721275
O76	0.231461313	0.424381285	0.497360233
O77	0.746860939	0.477967151	0.495810026
O78	0.252553805	0.722631386	0.495432667
O79	0.179949964	0.984104506	0.494173938
O80	0.970939021	0.003760353	0.494109559
O81	0.501449874	0.682111245	0.493897037
O82	0.444451344	0.456092896	0.492764354
O83	0.444012462	0.234906285	0.488695746
O84	0.71596442	0.696384607	0.486354194
O85	0.389323194	0.902185244	0.474196779
O86	0.661439629	0.363567545	0.473748989
O87	0.118993854	0.629284872	0.472865069
O88	0.657429765	0.145138124	0.469032616
O89	0.928899873	0.608613061	0.467927721
O90	0.890459607	0.851979388	0.467848202
O91	0.600726786	0.918591082	0.467804507
O92	0.359217187	0.119644128	0.466325531
O93	0.873551512	0.177236534	0.463059846
O94	0.911153686	0.380054454	0.459660795
O95	0.114275671	0.15720034	0.45964143
O96	0.142107807	0.361094155	0.457792702
O97	0.304009699	0.791381358	0.447290158
O98	0.531469439	0.551951771	0.446531404
O99	0.303438074	0.567986554	0.442792591
O100	0.514813023	0.331772415	0.44049077
O101	0.558726132	0.76632106	0.440393312
O102	0.83153699	0.028199421	0.435124663
O103	0.064073281	0.010481496	0.434615435
O104	0.542789633	0.088417751	0.434274325
O105	0.767949146	0.797618502	0.433710036
O106	0.786599925	0.567882	0.430806401
O107	0.327421098	0.297958009	0.429765303
O108	0.07115579	0.809479651	0.429308031
O109	0.443836208	0.966986848	0.415698369
O110	0.984015404	0.692331898	0.414358774
O111	0.704215499	0.255504136	0.412846404
O112	0.00384391	0.47366184	0.412391826
O113	0.940867738	0.232957095	0.412047713
O114	0.227851259	0.178117592	0.411623105
O115	0.691889073	0.462025503	0.406782804
O116	0.254837001	0.938348568	0.405641407
O117	0.213051705	0.49698023	0.404725695
O118	0.461992909	0.6984547	0.403212905
O119	0.247353634	0.712156591	0.398975945
O120	0.463797948	0.473462492	0.397353469
O121	0.630269711	0.90270386	0.387585935
O122	0.861846322	0.884396404	0.386669743
O123	0.661476449	0.106594572	0.386588697
O124	0.898127979	0.091047951	0.381309162
O125	0.413527605	0.144633818	0.379758956
O126	0.919220472	0.389298053	0.379381596
O127	0.84661663	0.650771173	0.378122867
O128	0.637605687	0.67042702	0.378058488
O129	0.16811654	0.348777912	0.377845967
O130	0.11111801	0.122759563	0.376713283
O131	0.110679129	0.901572952	0.372644675
O132	0.382631086	0.363051274	0.370303123
O133	0.055989861	0.568851911	0.358145708
O134	0.328106295	0.030234212	0.357697918
O135	0.785660521	0.295951539	0.356813998
O136	0.324096432	0.81180479	0.352981546
O137	0.59556654	0.275279728	0.351876651
O138	0.557126274	0.518646055	0.351797131
O139	0.267393453	0.585257749	0.351753436
O140	0.025883853	0.786310795	0.350274461
O141	0.540218178	0.843903201	0.347008775
O142	0.577820352	0.046721121	0.343609724
O143	0.780942338	0.823867007	0.343590359
O144	0.808774473	0.027760822	0.341741631
O145	0.970676365	0.458048025	0.331239088
O146	0.198136105	0.218618438	0.330480333
O147	0.97010474	0.23465322	0.326741521
O148	0.18147969	0.998439082	0.324439699
O149	0.225392799	0.432987727	0.324342242
O150	0.498203656	0.694866088	0.319073592
O151	0.730739947	0.677148163	0.318564364
O152	0.209456299	0.755084418	0.318223255
O153	0.434615812	0.464285169	0.317658966
O154	0.453266591	0.234548667	0.31475533
O155	0.994087765	0.964624676	0.313714232
O156	0.737822457	0.476146318	0.31325696
O157	0.110502874	0.633653515	0.299647298
O158	0.387176913	0.040412138	0.704080687
			
beta_OH_fin.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360040058	0.127515624	0.541995681
Nd3	0.410841436	0.643105042	0.729982511
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.92301325	0.248846653	0.500248933
Mn57	0.800835112	0.000223543	0.4999402
Mn58	0.672650338	0.246509629	0.500387982
Mn59	0.679191647	0.75098572	0.500252226
Mn60	0.555688963	0.506409609	0.500758512
Mn61	0.296264259	0.507290088	0.500898136
Mn62	0.05103278	0.000433812	0.500557463
Mn63	0.168045955	0.747424872	0.502025635
Mn64	0.427649914	0.746464816	0.50210194
Mn65	0.423862736	0.502294387	0.581800638
Mn66	0.17155866	0.501187655	0.582212659
Mn67	0.051952947	0.24985038	0.583081533
Mn68	0.296602114	0.740881179	0.582678929
Mn69	0.555628952	0.742189658	0.581967264
Mn70	0.677556148	0.498022804	0.582669167
Mn71	0.672480082	0.00319821	0.582340918
Mn72	0.800183371	0.249607395	0.583444145
Mn73	0.924051982	0.001166216	0.582391885
Mn74	0.92638725	0.498077387	0.582938046
Mn75	0.801123601	0.750116266	0.58252995
Mn76	0.045695654	0.747018512	0.583797041
Mn77	0.550058933	0.258009506	0.587115539
Mn78	0.172793782	0.989596203	0.585401215
Mn79	0.426057857	0.969748179	0.588327694
Mn80	0.297541551	0.270374924	0.594388395
Mn81	0.300011759	0.495292893	0.663782939
Mn82	0.425324357	0.753901085	0.66232701
Mn83	0.175286127	0.747850362	0.666383339
Mn84	0.55062153	0.498610268	0.663756776
Mn85	0.048127677	-0.00086418	0.66565094
Mn86	0.80130739	1.001990263	0.664557
Mn87	0.923839278	0.250190145	0.666992427
Mn88	0.926956118	0.746857531	0.66700285
Mn89	0.804353707	0.497169433	0.664914165
Mn90	0.675952159	0.760156556	0.662240665
Mn91	0.676146551	0.252326268	0.66773887
Mn92	0.554311202	0.002841814	0.66594186
Mn93	0.293371725	-0.002303304	0.666596007
Mn94	0.052755685	0.500120724	0.668607466
Mn95	0.170114626	0.250336322	0.670692774
Mn96	0.426855099	0.248241861	0.671473841
Mn97	0.421801339	-0.005559735	0.731061155
Mn98	0.16990671	0.005162438	0.753063555
Mn99	0.062953822	0.755221556	0.753116485
Mn100	0.292769912	0.232327691	0.755910912
Mn101	0.544504832	0.211086399	0.75949703
Mn102	0.682846087	0.998988788	0.750837096
Mn103	0.681862652	0.627161014	0.714248324
Mn104	0.81100944	0.76519224	0.758374799
Mn105	0.916258388	0.508235371	0.746593172
Mn106	0.927052863	1.007150079	0.742802164
Mn107	0.789595721	0.252548822	0.752659856
Mn108	0.040155024	0.254993596	0.754038845
Mn109	0.559985241	0.791213691	0.783752646
Mn110	0.197362026	0.48380018	0.747740202
Mn111	0.502109917	0.404960795	0.738767001
Mn112	0.301330866	0.787552522	0.776798318
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921539595	0.597709776	0.500566463
O104	0.679255077	0.599291493	0.500484826
O105	0.426863399	0.894041187	0.500222466
O106	0.67235607	0.093370754	0.500445816
O107	0.674159561	0.403963238	0.500822707
O108	0.925363961	0.096625794	0.501046007
O109	0.169531261	0.598501095	0.501243144
O110	0.426345574	0.599885473	0.501446022
O111	0.678862635	0.901444908	0.501491963
O112	0.187920186	0.090160961	0.50217001
O113	0.299523578	0.28182712	0.526568284
O114	0.535083619	0.24398978	0.530754488
O115	0.051725588	0.250191977	0.531581431
O116	0.798291071	0.24872694	0.532545324
O117	0.802161432	0.75101264	0.53243808
O118	0.554587079	0.747125135	0.532546262
O119	0.044881221	0.750291223	0.533141982
O120	0.297157458	0.746284465	0.533364032
O121	0.298264852	0.501195607	0.550296648
O122	0.046832252	0.497727677	0.550299993
O123	0.55282847	0.500268771	0.550827624
O124	0.800896281	0.497423708	0.550739509
O125	0.798771922	0.001766365	0.550537262
O126	0.052226543	1.000553704	0.551459666
O127	0.536045753	0.006289718	0.551808894
O128	0.299232219	0.969912718	0.555035707
O129	0.189167243	0.159614458	0.582269701
O130	0.676878945	0.348185087	0.582988206
O131	0.425893386	0.649027736	0.582493086
O132	0.170153211	0.650316048	0.58282688
O133	0.925900973	0.153284512	0.583580842
O134	0.674456688	0.844466312	0.582270781
O135	0.671249999	0.156288306	0.583839079
O136	0.424582911	0.354585705	0.583805838
O137	0.679944994	0.649894673	0.583419049
O138	0.922901089	0.651273956	0.58353943
O139	0.926334186	0.345038558	0.583561858
O140	0.171169945	0.351856209	0.584275438
O141	0.924704794	0.84643152	0.583757899
O142	0.427013522	0.830391629	0.583668669
O143	0.171096109	0.839232132	0.585514975
O144	0.42308323	0.169611287	0.594310033
O145	0.298389596	0.498705758	0.612788446
O146	0.549091178	0.499859806	0.615001793
O147	0.798945392	0.000299257	0.614120696
O148	0.050628394	0.500755152	0.61523862
O149	0.802591555	0.496306476	0.615375212
O150	0.045674998	0.002278757	0.61540233
O151	0.550577614	-0.003378714	0.616662808
O152	0.301568796	-0.003543485	0.617717838
O153	0.298960258	0.747865018	0.632827644
O154	0.552184641	0.751282593	0.631823644
O155	0.048956421	0.743421656	0.634908335
O156	0.799401366	0.252937156	0.63468638
O157	0.051400769	0.252645969	0.635581209
O158	0.802334757	0.751770851	0.633465197
O159	0.549353915	0.257664364	0.6375941
O160	0.298413231	0.261775563	0.641272115
O161	0.422790032	0.596588876	0.66709661
O162	0.170948641	0.901128383	0.663884516
O163	0.428018071	0.904478541	0.670702709
O164	0.923576126	0.902314453	0.667975675
O165	0.176785728	0.402714577	0.674406214
O166	0.925361905	0.403557768	0.670952552
O167	0.92444453	0.096762762	0.667566961
O168	0.676295456	0.099548439	0.665193351
O169	0.429330818	0.403565426	0.673335716
O170	0.67776489	0.599369138	0.664518921
O171	0.676808729	0.904424857	0.665943469
O172	0.927010824	0.595755253	0.668259896
O173	0.172874063	0.096132589	0.665456752
O174	0.42385509	0.09383738	0.673520527
O175	0.675492397	0.404893759	0.667448647
O176	0.180561769	0.595735633	0.671163677
O177	0.306898099	0.753103764	0.696296218
O178	0.558707313	0.736990522	0.698148497
O179	0.053064298	0.751043959	0.699055805
O180	0.785936522	0.740028908	0.700279478
O181	0.798869583	0.249431097	0.699292593
O182	0.55061294	0.253104302	0.702715036
O183	0.044361345	0.247411603	0.700647782
O184	0.298187791	0.245020362	0.703312835
O185	0.276696677	-0.012789254	0.71640226
O186	0.055560056	1.002183311	0.716834895
O187	0.569611701	0.003067816	0.71710096
O188	0.796520595	0.995534106	0.71678141
O189	0.785971718	0.519555617	0.716265611
O190	0.058886965	0.505418697	0.7261362
O191	0.56161121	0.525599568	0.715870792
O192	0.356466645	0.481612391	0.740384383
O193	0.205304638	0.66749475	0.760465092
O194	0.696936071	0.870252264	0.771946532
O195	0.411119325	0.11950159	0.759025689
O196	0.15996676	0.149416926	0.764606696
O197	0.929853133	0.657183054	0.760550078
O198	0.643322837	0.329615135	0.759758677
O199	0.6791627	0.674288667	0.759563817
O200	0.425235556	0.879923037	0.76278073
O201	0.683505307	0.136546323	0.765706169
O202	0.918782466	0.152975359	0.758852668
O203	0.937894414	0.860169242	0.758893996
O204	0.166960056	0.865859271	0.771676632
O205	0.912674196	0.358131723	0.75927145
O206	0.427002045	0.30911038	0.767916767
O207	0.175321356	0.342876672	0.762306788
O208	0.429916993	0.70326092	0.787010533
O209	0.584900903	0.802857075	0.831054527
H1	0.531160606	0.759894657	0.843475933
			
beta_OOH_fin.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.359819373	0.126183154	0.541783858
Nd3	0.36755955	0.614485916	0.731886037
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.92291197	0.248918248	0.500022067
Mn57	0.800812293	0.000281117	0.500077856
Mn58	0.672213103	0.246697237	0.500241371
Mn59	0.679061352	0.751297913	0.500384886
Mn60	0.55511752	0.506912802	0.50045676
Mn61	0.295704211	0.507279702	0.500946624
Mn62	0.051063336	0.00041011	0.500830526
Mn63	0.16805419	0.747705251	0.502169876
Mn64	0.42743533	0.746856698	0.502329685
Mn65	0.424377539	0.503319835	0.581519302
Mn66	0.170253118	0.50255675	0.582480005
Mn67	0.05144044	0.249595721	0.582088763
Mn68	0.296261635	0.742386542	0.583362721
Mn69	0.554293353	0.743367843	0.582541157
Mn70	0.677033539	0.500152635	0.581930446
Mn71	0.672127188	0.003791316	0.58288005
Mn72	0.800570348	0.25021397	0.58243321
Mn73	0.923699999	0.001473692	0.582612133
Mn74	0.923007831	0.499340376	0.582763298
Mn75	0.800223832	0.751460708	0.582879106
Mn76	0.04508366	0.747908359	0.584009307
Mn77	0.551535814	0.258614729	0.586673554
Mn78	0.172439457	0.99114729	0.586468635
Mn79	0.425746304	0.971898988	0.589642098
Mn80	0.29833774	0.271261836	0.593148201
Mn81	0.295122429	0.49636499	0.66295855
Mn82	0.424143959	0.751270064	0.66455905
Mn83	0.173443318	0.747660364	0.66649599
Mn84	0.542806369	0.50704986	0.661801363
Mn85	0.047585695	-0.003155071	0.666563914
Mn86	0.802094631	1.003100729	0.665585942
Mn87	0.922961591	0.253513575	0.6669979
Mn88	0.92522478	0.749311416	0.667853026
Mn89	0.797957317	0.501000155	0.666159724
Mn90	0.674274419	0.760406728	0.662970912
Mn91	0.679632025	0.246295158	0.666344809
Mn92	0.554632918	-0.001546364	0.667214631
Mn93	0.296133758	-0.010115314	0.668480915
Mn94	0.044287245	0.504075088	0.664612101
Mn95	0.167112378	0.234279415	0.666349735
Mn96	0.425130344	0.249026332	0.671768436
Mn97	0.42727199	0.010045781	0.731861042
Mn98	0.175137398	0.015346855	0.753581561
Mn99	0.06573738	0.767450912	0.754953074
Mn100	0.301095761	0.245446145	0.758392355
Mn101	0.544407112	0.22990032	0.763631803
Mn102	0.681554267	1.005954113	0.753205397
Mn103	0.672405593	0.631224509	0.715765344
Mn104	0.814883351	0.7673659	0.758538456
Mn105	0.923664255	0.508521106	0.746512799
Mn106	0.927750483	1.005842269	0.742438075
Mn107	0.796619848	0.247620735	0.75476626
Mn108	0.041455202	0.248797111	0.759557966
Mn109	0.561535585	0.79359039	0.774274543
Mn110	0.165297656	0.382102434	0.713482548
Mn111	0.584413518	0.390124007	0.720529259
Mn112	0.308809114	0.807313977	0.77184479
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921563404	0.59772355	0.500566231
O104	0.679117341	0.599464654	0.500624957
O105	0.426508267	0.89435765	0.500712093
O106	0.672337999	0.093563486	0.500654947
O107	0.673755151	0.404414518	0.500911093
O108	0.925323899	0.096782928	0.501297788
O109	0.169272573	0.598619252	0.501248747
O110	0.42567965	0.600116029	0.50154919
O111	0.678805239	0.901589674	0.501525511
O112	0.187866183	0.090028479	0.502291816
O113	0.299595447	0.281627671	0.526813433
O114	0.535314279	0.244570891	0.530597056
O115	0.051601223	0.251573456	0.531447779
O116	0.798022201	0.25019808	0.532185151
O117	0.801974955	0.752043997	0.532608335
O118	0.554315609	0.748011471	0.532856881
O119	0.044745226	0.750716348	0.533265341
O120	0.296782184	0.746983298	0.533753078
O121	0.295876124	0.500907246	0.550746382
O122	0.046681007	0.498527301	0.550520796
O123	0.550965536	0.501312836	0.550340834
O124	0.801272506	0.498036496	0.550374237
O125	0.798250842	0.000477366	0.550837413
O126	0.052510919	0.999621885	0.551916302
O127	0.535552585	0.006273179	0.552514841
O128	0.298937876	0.970406458	0.556673954
O129	0.188045254	0.159607301	0.581600831
O130	0.677625272	0.349496241	0.582825641
O131	0.424878538	0.650099018	0.582520606
O132	0.169755671	0.651184202	0.583296853
O133	0.925347119	0.153549498	0.581802116
O134	0.673151213	0.845622647	0.583309014
O135	0.672275071	0.156994729	0.583226533
O136	0.426708563	0.356428796	0.584202897
O137	0.679365387	0.651480943	0.583139056
O138	0.921331752	0.652412005	0.583603192
O139	0.925837955	0.345851602	0.583764997
O140	0.169245318	0.353262218	0.585450469
O141	0.924099788	0.847377115	0.584362736
O142	0.426625186	0.831880698	0.584565303
O143	0.170531454	0.839813789	0.586374231
O144	0.424594197	0.170308557	0.593471138
O145	0.298807502	0.500313013	0.614209755
O146	0.550082878	0.504519347	0.613192334
O147	0.799811848	0.00320127	0.614639939
O148	0.045831973	0.505086495	0.614851788
O149	0.798050938	0.498428448	0.61549049
O150	0.044360671	0.00388902	0.616355886
O151	0.550309651	0.000506267	0.617673202
O152	0.301724063	-0.000933537	0.619558785
O153	0.299287103	0.748647109	0.633887545
O154	0.549803141	0.747542371	0.632878942
O155	0.046620759	0.746725522	0.635335838
O156	0.800716907	0.250769582	0.634372244
O157	0.047634907	0.241193667	0.633984986
O158	0.801237652	0.752290212	0.63406971
O159	0.553688521	0.254410951	0.636768175
O160	0.299034903	0.245939228	0.640577452
O161	0.414526279	0.598361113	0.668426924
O162	0.170529652	0.898148137	0.664913785
O163	0.428708296	0.899280615	0.669259788
O164	0.922698791	0.902965997	0.670675067
O165	0.167143509	0.399317939	0.663815105
O166	0.92006012	0.406297068	0.666662035
O167	0.926393654	0.097894386	0.670416782
O168	0.676015383	0.098240989	0.666520015
O169	0.428482849	0.407738172	0.667768277
O170	0.672554444	0.602705463	0.666021857
O171	0.678492706	0.904501157	0.6652333
O172	0.922632172	0.597308486	0.668267851
O173	0.174571047	0.090066721	0.668787466
O174	0.42262577	0.086438447	0.68053593
O175	0.664805366	0.40628457	0.672038956
O176	0.173459382	0.595275907	0.665977079
O177	0.305073201	0.74986302	0.698043005
O178	0.556249069	0.740068077	0.699389337
O179	0.053016816	0.750191123	0.69958054
O180	0.782972592	0.741407951	0.701152882
O181	0.800063382	0.252709729	0.699466091
O182	0.560447158	0.252063837	0.703307757
O183	0.053309401	0.264649277	0.7015805
O184	0.273938911	0.262384404	0.70397794
O185	0.282295953	-0.02361675	0.719048071
O186	0.060780686	1.006472107	0.718652593
O187	0.573272736	-0.009058472	0.717657895
O188	0.793846959	1.003597485	0.718572646
O189	0.781189351	0.522532705	0.716826172
O190	0.057186432	0.487210678	0.714363339
O191	0.551586229	0.533445139	0.721057428
O192	0.283745497	0.47363984	0.712761387
O193	0.207771043	0.694403833	0.762396437
O194	0.699628399	0.873299938	0.771366419
O195	0.415621891	0.137434127	0.762352836
O196	0.169477894	0.154261159	0.768352572
O197	0.937002323	0.665665731	0.761216986
O198	0.663199588	0.335383745	0.760650711
O199	0.677523565	0.681221145	0.761406107
O200	0.438333012	0.903466039	0.767736424
O201	0.678212468	0.143103821	0.768263013
O202	0.921140461	0.146155523	0.761042819
O203	0.937529209	0.865405046	0.759306801
O204	0.168664908	0.882472036	0.773268962
O205	0.917770028	0.348619986	0.762096223
O206	0.433114508	0.333187763	0.759442499
O207	0.169377421	0.346452485	0.760153161
O208	0.431271442	0.711270595	0.778039856
O209	0.594313796	0.805267129	0.829023961
O210	0.51053721	0.765091745	0.850292191
H1	0.539769897	0.78181524	0.873401105
			
beta_O_fin.vasp			
	11.784793	0.732334	-0.000531
	-0.806271	12.974195	0.000031
	0.015424	-0.219264	38.78675
Nd1	0.359358377	0.624962797	0.374996024
Nd2	0.360137306	0.127455423	0.541996854
Nd3	0.412531532	0.643832159	0.729935732
Mn1	0.427907569	0.50323089	0.247817612
Mn2	0.168176789	0.502384406	0.247897613
Mn3	0.050835374	0.24980184	0.249029847
Mn4	0.296256321	0.742410804	0.249141066
Mn5	0.555620467	0.743235867	0.249435941
Mn6	0.679179608	0.498724222	0.249457558
Mn7	0.672792946	0.003441539	0.249620703
Mn8	0.800908644	0.249753811	0.24968852
Mn9	0.922921974	0.001053379	0.249825981
Mn10	0.924060062	0.49960001	0.250129671
Mn11	0.799568794	0.750407132	0.250201232
Mn12	0.044475689	0.748076172	0.250490773
Mn13	0.551727587	0.25859578	0.2523665
Mn14	0.172035108	0.990918246	0.252574855
Mn15	0.426477732	0.972772694	0.256491428
Mn16	0.297217007	0.272126069	0.258701445
Mn17	0.297253157	0.477899972	0.324636165
Mn18	0.426490768	0.777196234	0.326837334
Mn19	0.172016967	0.759065604	0.330755478
Mn20	0.55169668	0.491423225	0.330967525
Mn21	0.044475256	0.00192201	0.33284232
Mn22	0.799570131	0.999593919	0.333131428
Mn23	0.92405688	0.250398885	0.333203195
Mn24	0.92292944	0.748952386	0.333506238
Mn25	0.8009193	0.500254637	0.33364521
Mn26	0.672789512	0.746565315	0.333710911
Mn27	0.67918394	0.251269838	0.33387663
Mn28	0.555623359	0.006759443	0.333898063
Mn29	0.296255326	0.007579485	0.334190153
Mn30	0.050825182	0.500211467	0.334304353
Mn31	0.168179819	0.247612797	0.335435577
Mn32	0.427909441	0.246775441	0.335516663
Mn33	0.427907569	0.00323089	0.414484279
Mn34	0.168176789	0.002384406	0.414564279
Mn35	0.050835374	0.74980184	0.415696514
Mn36	0.296256321	0.242410804	0.415807733
Mn37	0.555620467	0.243235867	0.416102608
Mn38	0.679179608	0.998724222	0.416124225
Mn39	0.672792946	0.503441539	0.41628737
Mn40	0.800908644	0.749753811	0.416355186
Mn41	0.922921974	0.501053379	0.416492647
Mn42	0.924060062	0.99960001	0.416796337
Mn43	0.799568794	0.250407132	0.416867899
Mn44	0.044475689	0.248076172	0.41715744
Mn45	0.551727587	0.75859578	0.419033167
Mn46	0.172035108	0.490918246	0.419241522
Mn47	0.426477732	0.472772694	0.423158095
Mn48	0.297217007	0.772126069	0.425368111
Mn49	0.297253157	0.977899972	0.491302831
Mn50	0.426490768	0.277196234	0.493504001
Mn51	0.172016967	0.259065604	0.497422145
Mn52	0.55169668	0.991423225	0.497634191
Mn53	0.044475256	0.50192201	0.499508987
Mn54	0.799570131	0.499593919	0.499798095
Mn55	0.92405688	0.750398885	0.499869862
Mn56	0.923038086	0.248851207	0.500243565
Mn57	0.800864562	0.000230123	0.499943467
Mn58	0.672681103	0.246507988	0.50038371
Mn59	0.679210931	0.750993337	0.500240585
Mn60	0.555688222	0.50642812	0.50075223
Mn61	0.296263025	0.507291957	0.500907139
Mn62	0.051050168	0.000441332	0.500582436
Mn63	0.168032197	0.747419864	0.502027814
Mn64	0.427633309	0.74646226	0.502089959
Mn65	0.423930924	0.50238756	0.581824917
Mn66	0.171727415	0.501267053	0.582278153
Mn67	0.052084006	0.249947662	0.58307534
Mn68	0.296669128	0.740945716	0.58266704
Mn69	0.555709235	0.742266459	0.581897332
Mn70	0.677672027	0.498125465	0.582630449
Mn71	0.672577458	0.003279354	0.582330301
Mn72	0.800336593	0.249699936	0.583417649
Mn73	0.924188567	0.001272229	0.582430025
Mn74	0.926514124	0.498196505	0.582964517
Mn75	0.80122927	0.750221203	0.582515699
Mn76	0.045823911	0.747121207	0.583822872
Mn77	0.550210861	0.25810139	0.587033421
Mn78	0.172883733	0.989770231	0.585492852
Mn79	0.426050176	0.969830654	0.588393966
Mn80	0.297684787	0.270524611	0.594323465
Mn81	0.300330001	0.495411519	0.66392448
Mn82	0.425649758	0.753821939	0.662199424
Mn83	0.17560923	0.748057248	0.666452798
Mn84	0.55099365	0.498815043	0.663677595
Mn85	0.048440168	-0.000726807	0.665741167
Mn86	0.801283777	1.002162414	0.664549073
Mn87	0.923990809	0.250265786	0.66697329
Mn88	0.92705394	0.747229927	0.667005935
Mn89	0.804479978	0.497422614	0.664881432
Mn90	0.676065646	0.760373813	0.66218104
Mn91	0.676346248	0.252488775	0.667676681
Mn92	0.554142179	0.003144576	0.665887566
Mn93	0.294026486	-0.00214155	0.666798119
Mn94	0.052725823	0.500387763	0.668602008
Mn95	0.170290494	0.250501471	0.670693453
Mn96	0.427076487	0.248211539	0.671308168
Mn97	0.422852159	-0.006221018	0.732164945
Mn98	0.169975577	0.00538175	0.752916289
Mn99	0.062203646	0.755692294	0.75304456
Mn100	0.292656968	0.232473	0.755830558
Mn101	0.544449935	0.211271591	0.759521232
Mn102	0.682528559	0.998832022	0.75059862
Mn103	0.682076582	0.627489114	0.714361903
Mn104	0.8094387	0.765121129	0.758417415
Mn105	0.915952193	0.508320878	0.746802808
Mn106	0.926650385	1.006995869	0.742979883
Mn107	0.789371402	0.252358462	0.752648174
Mn108	0.03999498	0.255214145	0.753973939
Mn109	0.553697208	0.794465905	0.78621015
Mn110	0.197313991	0.483740862	0.746959474
Mn111	0.501750636	0.40491623	0.738278567
Mn112	0.299972581	0.785823124	0.777643926
O1	0.187752227	0.160330685	0.247684063
O2	0.678904529	0.348413815	0.248624998
O3	0.426478152	0.649833463	0.248795712
O4	0.169372944	0.651337358	0.24893239
O5	0.925344284	0.153347362	0.248962313
O6	0.674127556	0.845900989	0.249281928
O7	0.672519324	0.156541276	0.249432703
O8	0.426749655	0.355716419	0.249618727
O9	0.67931521	0.650452861	0.249682947
O10	0.92152108	0.652186794	0.249947851
O11	0.925868669	0.345646324	0.250171636
O12	0.168188364	0.352809381	0.250371647
O13	0.923111993	0.84698464	0.251128521
O14	0.427402621	0.831941045	0.252520121
O15	0.16993541	0.840572616	0.252620352
O16	0.423945138	0.172016626	0.259725796
O17	0.296101284	0.494562213	0.277730807
O18	0.554594691	0.49484682	0.280563081
O19	0.797586869	0.001995766	0.281769461
O20	0.049224574	0.504658515	0.282103937
O21	0.800662962	0.498993843	0.282395069
O22	0.045193389	0.006213558	0.28267014
O23	0.554568792	0.0017832	0.28372933
O24	0.297827399	0.004222039	0.284591146
O25	0.297823108	0.745764488	0.298741609
O26	0.554564913	0.748221643	0.299605896
O27	0.045199765	0.743786802	0.300663689
O28	0.800662938	0.25099993	0.300938718
O29	0.049224338	0.245346823	0.301230128
O30	0.797587629	0.748019547	0.301563629
O31	0.554592168	0.255158677	0.302770506
O32	0.296106045	0.25548807	0.305603218
O33	0.423944793	0.577989685	0.323618173
O34	0.169941103	0.909416653	0.330709116
O35	0.427400268	0.918044935	0.330811101
O36	0.923113109	0.903018138	0.332198869
O37	0.168172626	0.397187473	0.332967995
O38	0.925867825	0.4043549	0.333167314
O39	0.92152616	0.097810088	0.33338705
O40	0.679308366	0.099543157	0.333652884
O41	0.426757396	0.394287396	0.333719516
O42	0.67252845	0.593463829	0.333898165
O43	0.674126135	0.90409814	0.334048568
O44	0.925341528	0.596656848	0.334368797
O45	0.169383158	0.098660357	0.334392367
O46	0.426473649	0.100157675	0.334532635
O47	0.678915636	0.401579118	0.334712553
O48	0.187746777	0.589679664	0.335653156
O49	0.299549176	0.781265677	0.360420944
O50	0.535899207	0.743901972	0.364204344
O51	0.051167524	0.750838463	0.364747525
O52	0.798643435	0.749385075	0.365702346
O53	0.802117605	0.251590955	0.365992946
O54	0.554200125	0.248511809	0.366192355
O55	0.044564344	0.250827628	0.366522097
O56	0.297706387	0.247288106	0.366602995
O57	0.297705731	0.002696958	0.383395315
O58	0.044564628	0.999156914	0.383476705
O59	0.554196684	0.001472551	0.383806957
O60	0.802118951	0.998397835	0.384006624
O61	0.798641161	0.500634424	0.384298123
O62	0.051166075	0.49918067	0.385253044
O63	0.535904484	0.506098336	0.385797076
O64	0.299553667	0.468735142	0.389579837
O65	0.187752227	0.660330685	0.41435073
O66	0.678904529	0.848413815	0.415291665
O67	0.426478152	0.149833463	0.415462379
O68	0.169372944	0.151337358	0.415599056
O69	0.925344284	0.653347362	0.41562898
O70	0.674127556	0.345900989	0.415948595
O71	0.672519324	0.656541276	0.41609937
O72	0.426749655	0.855716419	0.416285394
O73	0.67931521	0.150452861	0.416349614
O74	0.92152108	0.152186794	0.416614518
O75	0.925868669	0.845646324	0.416838303
O76	0.168188364	0.852809381	0.417038314
O77	0.923111993	0.34698464	0.417795188
O78	0.427402621	0.331941045	0.419186788
O79	0.16993541	0.340572616	0.419287018
O80	0.423945138	0.672016626	0.426392463
O81	0.296101284	0.994562213	0.444397474
O82	0.554594691	0.99484682	0.447229748
O83	0.797586869	0.501995766	0.448436127
O84	0.049224574	0.004658515	0.448770603
O85	0.800662962	0.998993843	0.449061735
O86	0.045193389	0.506213558	0.449336807
O87	0.554568792	0.5017832	0.450395997
O88	0.297827399	0.504222039	0.451257812
O89	0.297823108	0.245764488	0.465408276
O90	0.554564913	0.248221643	0.466272563
O91	0.045199765	0.243786802	0.467330355
O92	0.800662938	0.75099993	0.467605385
O93	0.049224338	0.745346823	0.467896795
O94	0.797587629	0.248019547	0.468230295
O95	0.554592168	0.755158677	0.469437173
O96	0.296106045	0.75548807	0.472269885
O97	0.423944793	0.077989685	0.49028484
O98	0.169941103	0.409416653	0.497375783
O99	0.427400268	0.418044935	0.497477768
O100	0.923113109	0.403018138	0.498865535
O101	0.168172626	0.897187473	0.499634662
O102	0.925867825	0.9043549	0.499833981
O103	0.921549215	0.597702431	0.50054051
O104	0.679280444	0.599287439	0.500457515
O105	0.426847058	0.894042855	0.500244004
O106	0.672381484	0.093370279	0.500442151
O107	0.674168141	0.403976777	0.500830015
O108	0.925387387	0.096632205	0.501035528
O109	0.169534689	0.5984974	0.501207361
O110	0.426330342	0.59988245	0.501407055
O111	0.678883552	0.901447912	0.501493606
O112	0.187954828	0.090144686	0.502179809
O113	0.299544751	0.281782878	0.526576654
O114	0.535176166	0.24397975	0.530764731
O115	0.051753323	0.250178519	0.531572714
O116	0.798361589	0.248734928	0.532531426
O117	0.802213928	0.750947162	0.532428758
O118	0.554597474	0.747011644	0.53250091
O119	0.044880313	0.750220312	0.53314783
O120	0.297157584	0.746194691	0.533354161
O121	0.298300047	0.501334517	0.550332689
O122	0.046968141	0.49788117	0.550338011
O123	0.552873548	0.500449121	0.550813618
O124	0.801087727	0.497518884	0.550737163
O125	0.798914501	0.001833434	0.550556062
O126	0.052315995	1.000631636	0.551502279
O127	0.536083149	0.006358853	0.551815599
O128	0.299252125	0.969994718	0.555133853
O129	0.189276106	0.159717998	0.582269914
O130	0.677037605	0.348277944	0.582908989
O131	0.42596865	0.649093959	0.582492826
O132	0.170219985	0.650373047	0.582835275
O133	0.926050333	0.153383166	0.583567216
O134	0.674543089	0.844559662	0.582168925
O135	0.671400977	0.156396145	0.583802589
O136	0.424743814	0.354693689	0.583708847
O137	0.680073604	0.649982783	0.583366746
O138	0.923015739	0.651369522	0.583612927
O139	0.926478193	0.345150014	0.5835446
O140	0.171272793	0.351967186	0.58421862
O141	0.924827219	0.846539453	0.583784171
O142	0.427069746	0.830437267	0.583584377
O143	0.17120565	0.839304193	0.585503182
O144	0.423195154	0.169821285	0.594278752
O145	0.298529709	0.498669219	0.612853931
O146	0.549311467	0.499890714	0.614963057
O147	0.799033894	0.000486678	0.614158188
O148	0.050790883	0.500796932	0.615347728
O149	0.80261312	0.496435828	0.61534972
O150	0.045797343	0.00246956	0.615496691
O151	0.550707992	-0.003140525	0.616657707
O152	0.301626698	-0.003342805	0.617843055
O153	0.299086654	0.74762128	0.632807076
O154	0.552455777	0.751412319	0.631680775
O155	0.049247818	0.743785824	0.634961764
O156	0.799609188	0.252851976	0.634648059
O157	0.051595262	0.2526192	0.635577762
O158	0.802485352	0.75214146	0.633434262
O159	0.549684671	0.257685839	0.637481853
O160	0.298407857	0.26208246	0.641205358
O161	0.423210126	0.596604127	0.66696111
O162	0.171423941	0.901317252	0.66403437
O163	0.428347752	0.904612023	0.670748791
O164	0.923638383	0.902554491	0.668090568
O165	0.176824064	0.402970712	0.674523469
O166	0.925430753	0.403803931	0.670819034
O167	0.92453718	0.096874242	0.667772469
O168	0.67633259	0.099789264	0.665305952
O169	0.429870584	0.403545526	0.673207652
O170	0.678046616	0.599615521	0.664540862
O171	0.676760828	0.904642443	0.665868171
O172	0.927023689	0.596016795	0.668152649
O173	0.173255978	0.096205121	0.665803434
O174	0.424076525	0.094408369	0.673103202
O175	0.675776152	0.405038199	0.667340959
O176	0.180652039	0.595822215	0.671264838
O177	0.307685004	0.753196018	0.69629331
O178	0.558627768	0.737443207	0.697827662
O179	0.053126376	0.75134507	0.699089504
O180	0.785750667	0.740325562	0.700279482
O181	0.798964243	0.24984117	0.699252524
O182	0.550643109	0.253342238	0.702606573
O183	0.0444425	0.24773351	0.700624791
O184	0.298613216	0.245182932	0.703221801
O185	0.27816326	-0.014402308	0.716849981
O186	0.055610775	1.001890007	0.716983531
O187	0.569207938	0.003334434	0.717085446
O188	0.796128339	0.996029744	0.716803359
O189	0.786053892	0.519906411	0.716306437
O190	0.058022231	0.505743145	0.725786124
O191	0.562161878	0.525765304	0.715752031
O192	0.356258234	0.482124489	0.739501515
O193	0.204257148	0.668200866	0.760413866
O194	0.694989234	0.86989062	0.770977556
O195	0.411233818	0.119279428	0.75939739
O196	0.159917698	0.149540435	0.764458753
O197	0.928868843	0.65732073	0.760633211
O198	0.643435012	0.329402144	0.759609584
O199	0.678223057	0.674447969	0.759644878
O200	0.430762021	0.879024601	0.765754674
O201	0.683168699	0.13617147	0.7657003
O202	0.918602641	0.153136982	0.758743491
O203	0.936610316	0.860078496	0.758909581
O204	0.167291775	0.866286551	0.771716651
O205	0.912501281	0.358171136	0.759354209
O206	0.426756208	0.309504238	0.767586867
O207	0.175337707	0.343093816	0.761976716
O208	0.427963393	0.700424991	0.786712162
O209	0.58133443	0.803863323	0.828033964
