53
[GaMo12O40]^(5-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Ga              0.00138            -0.00060            -0.00020
Mo             -3.30783             1.20558            -0.34217
Mo             -1.08863             3.14190             1.20652
Mo             -0.90542             2.70898            -2.08419
Mo             -0.56263            -0.82802            -3.38877
Mo              0.85288            -3.12235            -1.43616
Mo             -2.37352            -2.39067            -1.08078
Mo             -2.27220            -1.09611             2.47707
Mo              0.69894            -2.58645             2.31067
Mo              0.45971             0.52539             3.46589
Mo              2.57946             2.26141             0.85338
Mo              3.41051            -0.90738             0.26632
Mo              2.50822             1.07167            -2.25097
O              -4.98479             1.39875            -0.12687
O              -2.85316             2.83397             0.94090
O              -1.07374             4.68335             1.92802
O              -0.99004             3.93460            -0.74996
O              -1.23431             3.63607            -3.47284
O              -2.95321             2.29405            -1.74794
O              -3.61263            -1.83001             3.22544
O              -0.99737            -2.72630             2.93323
O               1.51730            -3.80677             3.16968
O               1.06891            -1.14409             3.81918
O               0.55771             1.29739             4.97957
O              -1.50016            -0.18302             3.83885
O               3.57761             3.30328             1.75593
O               3.94947             0.65040             1.01749
O               4.84152            -1.82784             0.23157
O               3.79184            -0.04799            -1.63315
O               3.27936             1.86373            -3.54500
O               3.16453             2.50878            -0.84591
O              -0.41915            -0.87351            -5.08371
O               0.56029            -2.61224            -3.14965
O               1.40866            -4.72204            -1.60497
O              -1.17457            -3.72504            -1.33879
O              -3.85797            -3.14049            -1.44067
O              -2.06274            -1.80185            -3.08713
O              -1.11910             0.83799            -3.02363
O              -3.13002            -0.42323            -1.07121
O               1.81109             1.22032             2.51014
O              -2.97462             0.22625             1.48707
O              -0.71055             2.01139             2.54832
O               1.36304            -0.06949            -3.03262
O               0.98308             3.07691             0.82084
O               0.85413             2.37286            -2.17114
O              -2.37493            -2.22411             0.70625
O               0.54028            -3.23179             0.64374
O               2.42931            -1.63756             1.57926
O               2.31497            -2.17598            -1.00352
O              -1.08573             1.44319            -0.24898
O              -0.22721            -0.64858             1.68946
O               1.74048             0.49706            -0.23298
O              -0.42561            -1.29933            -1.20920
53
[PMo12O40]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Mo              9.73608             1.51228             6.64710
Mo              8.06983             4.96105             0.62116
Mo              7.32998             3.97357             6.67859
Mo             11.84638             4.35923             5.46362
Mo              6.13866             2.32254             1.68691
Mo             11.35445             5.58769             2.28915
Mo             10.70759             2.31592             0.60592
Mo              6.70026             0.96969             5.11998
Mo             11.87678             1.11394             3.61257
Mo              6.08992             5.29803             3.41186
Mo              9.28865             6.57802             4.85657
Mo              8.92835            -0.08400             2.31045
P               9.00510             3.24119             3.60861
O               8.44226             2.67542             4.92701
O               9.94965             4.41883             3.91642
O               9.78385             2.13751             2.86631
O               7.84294             3.73431             2.72409
O               8.52098             2.88714             7.53945
O              10.75128             0.86478             5.28710
O              10.84967             3.19807             6.44172
O               8.22748             0.51182             6.39270
O              10.42651             0.84535             8.02654
O               9.55404             5.70681             1.35565
O               6.68972             3.48363             0.38450
O               9.27925             3.37253             0.23321
O               6.79000             5.84888             1.57960
O               7.97532             5.66075            -0.90357
O               6.25181             2.28009             6.31218
O               8.44627             5.33210             6.22205
O               6.24739             4.55380             5.06196
O               6.40274             4.60966             7.92741
O              12.28066             2.73797             4.31626
O              12.42891             5.26144             3.73314
O              10.94650             5.90605             5.83510
O              13.26972             4.51476             6.34315
O               5.98908             1.68827             3.60997
O               5.23020             3.93456             2.55098
O               7.44494             1.07241             1.53560
O               4.78604             1.58722             1.01338
O              11.50630             3.98672             1.44414
O              10.40949             6.95872             3.46269
O              12.26851             6.63468             1.34473
O              12.10660             1.49312             1.83868
O               9.86506             0.69370             0.67761
O              11.55505             2.25404            -0.84386
O               7.98226             0.02772             3.85681
O               5.65172            -0.28720             5.50022
O              10.59831            -0.35317             3.00296
O              13.21264             0.16567             3.98637
O               7.73996             6.36394             3.93507
O               4.89228             6.46150             3.60092
O               9.10454             8.05920             5.62866
O               8.51440            -1.58832             1.68653
53
[SiMo12O40]^(4-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Si             11.03375            13.61822             3.44199
Mo             14.43132            13.05167             2.61078
Mo             13.43577            15.25232             5.46953
Mo             12.75463            16.33404             1.95007
Mo             12.08384            11.04656             1.24064
Mo             12.83915            10.76613             4.52088
Mo             11.25480            13.13817             6.94514
Mo             10.19137            16.13032             5.79512
Mo              9.38586            16.47729             2.15570
Mo             10.85653            14.35092            -0.01756
Mo              8.47672            11.97376             1.62515
Mo              9.10912            10.96206             4.78373
Mo              7.59430            13.93018             4.23168
O              16.11217            13.14894             2.46150
O              14.72236            16.18607             6.04380
O              13.93515            17.39511             1.36929
O              13.84449            14.59349             1.87712
O              13.97784            11.86083             1.30870
O              14.41444            11.46279             3.92795
O              14.23066            14.02599             4.40935
O              13.00738            14.22417             6.91209
O              11.94261            16.54473             6.07402
O              11.24199            17.34715             1.90617
O              12.19028            15.58625             0.11486
O              13.06779            16.27501             3.72794
O              12.35645            10.06232            -0.10625
O              12.58660             9.98204             2.63220
O              13.32046             9.32470             5.26056
O              12.49186            11.86451             5.91189
O              10.38979            14.70815             7.27451
O               9.37916            17.27018             6.74296
O               9.96924            16.73487             4.10753
O               8.49542            17.90211             1.97029
O               9.53870            15.87005             0.44437
O              10.53135            14.32652            -1.67593
O              11.00967            14.78291             2.29207
O              12.18821            12.51631             3.07933
O              11.36339            14.29451             4.89620
O              11.78558            12.82699             0.26137
O              11.46965            12.49357             8.49282
O              10.28908            11.02087             1.43627
O              10.81120            10.43300             4.49527
O               9.90680            12.15625             6.25092
O               9.22943            13.27946             0.62920
O               9.57330            12.88096             3.49846
O               8.60673            14.89150             5.37583
O               8.18486            15.30365             2.82037
O               7.60036            11.06605             0.50057
O               8.36627            10.60088             3.15853
O               8.47013             9.74747             5.77044
O               7.57823            12.31308             5.07180
O               6.02704            14.50418             4.49791
O               7.17561            12.91581             2.48575
25
[V2Mo4]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.97484            -0.11787             0.25723
O              -1.81585            -1.42521            -1.13376
O               0.05427            -2.82129            -2.74912
O              -1.89773             1.21083            -1.17176
O              -0.02654            -0.03392            -2.60824
O              -1.76342            -1.38526             1.49542
O              -0.14543             2.90141            -2.62974
O               0.11223            -2.65304             0.15867
O              -1.84934             1.28053             1.49643
O              -0.00164             0.02800             0.12002
O               1.87432            -1.27175            -1.17568
O              -0.10888             2.77452             0.15505
O               0.13188            -2.86007             2.77277
O               1.77299             1.36467            -1.22417
O               0.03816            -0.05937             2.80083
O               1.90675            -1.26086             1.47249
O              -0.02013             2.54738             3.04490
O               1.79400             1.38993             1.42573
O               3.98333             0.13102             0.13751
Mo             -2.26443            -0.05557             0.28330
Mo             -0.00338            -1.52828            -1.62652
Mo             -0.06656             1.80383            -1.31131
V               0.08086            -1.76565             1.61708
V               0.00452             1.38429             1.94809
Mo              2.27540             0.03845             0.19844
25
[VMo5O19]^(3-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -0.22141            -4.00865            -0.13948
O              -1.98205            -1.77719            -0.09517
O              -4.00874             0.22192            -0.14106
O              -0.10549            -1.86830             1.75758
O              -1.87073             0.10012             1.75488
O              -0.09545            -1.83158            -1.95163
O              -0.00323            -0.00046             3.90342
O              -1.82924             0.09960            -1.95323
O               1.77710            -1.98177            -0.08585
O               0.00041             0.00004            -0.08475
O              -1.77692             1.98223            -0.09368
O               1.86573            -0.10126             1.76135
O               0.00037            -0.00002            -3.92921
O               0.09588             1.86797             1.75857
O               1.83454            -0.09879            -1.94970
O               0.10294             1.83210            -1.95120
O               4.00861            -0.22179            -0.13725
O               1.98202             1.77678            -0.08435
O               0.22231             4.00862            -0.13884
Mo             -0.12764            -2.31345            -0.14299
Mo             -2.31356             0.12778            -0.14122
Mo              0.00235             0.00026             2.20389
V              -0.00331            -0.00037            -2.35140
Mo              2.31342            -0.12774            -0.14548
Mo              0.12789             2.31342            -0.14375
37
[H6AlMo6O24]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Mo              2.38978             2.38978             0.00000
Mo             -3.26587             0.87530             0.00070
Mo              0.87530            -3.26587            -0.00071
Mo              3.26587            -0.87530            -0.00070
Mo             -0.87530             3.26587             0.00071
Mo             -2.38978            -2.38978             0.00000
O               3.54042             2.69153             1.22397
O              -2.69154            -3.54042             1.22397
O               4.41019            -0.55941             1.22573
O              -1.71963             4.10415             1.22454
O               1.71963            -4.10415            -1.22454
O              -0.84134            -3.14083            -0.87269
O               2.30268            -2.30268             0.86976
O               3.14083             0.84134            -0.87269
O              -3.14083            -0.84134             0.87269
O              -0.55941             4.41019            -1.22573
O               0.84134             3.14083             0.87269
O              -2.30268             2.30268            -0.86976
O               1.14598            -1.14598            -1.01931
H               1.11317            -1.11317            -1.97515
O              -0.41843            -1.56335             1.01929
H              -0.40571            -1.51882             1.97498
O              -4.41019             0.55941            -1.22573
O               2.69154             3.54042            -1.22397
O               0.55941            -4.41019             1.22573
O              -1.56335            -0.41843            -1.01929
H              -1.51882            -0.40571            -1.97498
O               1.56335             0.41843             1.01929
H               1.51882             0.40571             1.97498
O               0.41843             1.56335            -1.01929
H               0.40571             1.51882            -1.97498
O              -1.14598             1.14598             1.01931
H              -1.11317             1.11317             1.97515
O              -4.10415             1.71963             1.22454
O              -3.54042            -2.69153            -1.22397
O               4.10415            -1.71963            -1.22454
Al              0.00000             0.00000             0.00000
25
[Mo6O19]^(2-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Mo             -2.34531             0.24127            -0.10860
Mo              2.34326            -0.24295             0.10727
Mo              0.23703             1.39545            -1.84472
Mo             -0.12954            -1.85802            -1.39763
Mo             -0.23672            -1.39434             1.84570
Mo              0.13044             1.85794             1.39756
O              -1.80787             1.14939            -1.59332
O              -1.89381            -1.47757            -1.18435
O              -1.98231            -1.13565             1.38498
O              -1.90784             1.51286             1.11157
O               1.98277             1.13592            -1.38560
O               1.91033            -1.51541            -1.11329
O               1.80898            -1.14989             1.59401
O               1.89410             1.47948             1.18642
O               0.09566            -0.35461            -2.59931
O               0.01374            -2.60712             0.35368
O              -0.09505             0.35409             2.60061
O              -0.01335             2.60837            -0.35412
O               0.00323             0.00019             0.00028
O              -4.03120             0.21369            -0.16858
O               4.02924            -0.20961             0.16845
O               0.25904             2.42508            -3.18058
O              -0.06030            -3.19851            -2.41863
O              -0.25877            -2.42503             3.18062
O               0.05790             3.19777             2.41933
31
[TeMo6O24]^(6-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Te              0.00000             0.00000             0.00000
Mo              2.33669             2.33668             0.00000
Mo              3.19778            -0.85822             0.00243
Mo              0.85821            -3.19778             0.00243
Mo             -2.33669            -2.33668             0.00000
Mo             -3.19778             0.85822            -0.00243
Mo             -0.85821             3.19778            -0.00243
O               2.64906             3.50198             1.22891
O               3.50198             2.64906            -1.22891
O               4.35585            -0.54455            -1.23295
O               4.06117            -1.70074             1.23159
O               1.70073            -4.06117             1.23159
O               0.54454            -4.35586            -1.23295
O              -2.64906            -3.50198            -1.22891
O              -3.50198            -2.64906             1.22891
O              -4.35585             0.54455             1.23295
O              -4.06117             1.70074            -1.23159
O              -1.70073             4.06117            -1.23159
O              -0.54454             4.35586             1.23295
O               3.17422             0.84875             0.91348
O               2.33447            -2.33447            -0.90658
O              -0.84876            -3.17422             0.91348
O              -3.17422            -0.84875            -0.91348
O              -2.33447             2.33447             0.90658
O               0.84876             3.17422            -0.91348
O               1.56921             0.42325            -1.02018
O               1.15553            -1.15553             1.01208
O              -0.42326            -1.56921            -1.02018
O              -1.56921            -0.42325             1.02018
O              -1.15553             1.15553            -1.01208
O               0.42326             1.56921             1.02018
31
[Mo7O24]^(6-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Mo             -2.09693             1.66623            -0.77466
Mo             -2.09693            -1.66623            -0.77466
Mo              2.09693             1.66623            -0.77466
Mo              2.09693            -1.66623            -0.77466
Mo              0.00000             3.51302             0.86530
Mo              0.00000            -3.51302             0.86530
Mo              0.00000             0.00000             1.46311
O              -3.79427             1.60339            -0.46959
O              -3.79427            -1.60339            -0.46959
O               3.79427             1.60339            -0.46959
O               3.79427            -1.60339            -0.46959
O              -1.93880             2.68970            -2.14859
O              -1.93880            -2.68970            -2.14859
O               1.93880             2.68970            -2.14859
O               1.93880            -2.68970            -2.14859
O               0.00000             4.85101            -0.22180
O               0.00000            -4.85101            -0.22180
O               0.00000             4.22169             2.44609
O               0.00000            -4.22169             2.44609
O              -1.82985             2.96093             0.70528
O              -1.82985            -2.96093             0.70528
O               1.82985             2.96093             0.70528
O               1.82985            -2.96093             0.70528
O               0.00000             1.36673             2.53632
O               0.00000            -1.36673             2.53632
O              -1.85584             0.00000            -1.72974
O               1.85584             0.00000            -1.72974
O              -1.74882             0.00000             0.79552
O               1.74882             0.00000             0.79552
O               0.00000             1.68999            -0.25012
O               0.00000            -1.68999            -0.25012
34
b-[Mo8O26]^(4-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Mo             -1.80901             0.30689             0.00000
O               2.17650             2.46939             2.30581
O              -2.17650            -2.46939            -2.30581
O               3.30400             0.49409             0.00000
O              -3.30400            -0.49409             0.00000
O               0.93045             4.49364             0.00000
O              -0.93045            -4.49364             0.00000
O               2.17650             2.46939            -2.30581
O              -2.17650            -2.46939             2.30581
O              -1.74808             4.84656             0.00000
O               1.74808            -4.84656             0.00000
O               0.28963             1.47614            -3.95337
O              -0.28963            -1.47614             3.95337
O              -2.22115             2.00241             0.00000
O               2.22115            -2.00241             0.00000
O              -0.28963            -1.47614            -3.95337
O               0.28963             1.47614             3.95337
O              -1.29827             0.17573            -1.87283
O               1.29827            -0.17573             1.87283
O              -0.53346             3.01373             1.81209
O               0.53346            -3.01373            -1.81209
O              -0.53346             3.01373            -1.81209
O               0.53346            -3.01373             1.81209
O               1.29827            -0.17573            -1.87283
O              -1.29827             0.17573             1.87283
O               0.45359             1.34903             0.00000
O              -0.45359            -1.34903             0.00000
Mo             -0.69277            -1.63705            -2.30674
Mo              0.69277             1.63705             2.30674
Mo             -0.54603             3.63901             0.00000
Mo              0.54603            -3.63901             0.00000
Mo              0.69277             1.63705            -2.30674
Mo             -0.69277            -1.63705             2.30674
Mo              1.80901            -0.30689             0.00000
34
a-[Mo8O28]^(4-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Mo              0.00077             2.94190             1.70335
O               1.21158            -0.58347            -4.44014
O              -1.21158             0.58347             4.44014
O               1.21158            -0.58347             4.44014
O              -1.21158             0.58347            -4.44014
O               1.20488             4.14632            -1.73452
O              -1.20488            -4.14632             1.73452
O               1.22284            -3.54143             2.72473
O              -1.22284             3.54143            -2.72473
O               1.20488             4.14632             1.73452
O              -1.20488            -4.14632            -1.73452
O               1.22284            -3.54143            -2.72473
O              -1.22284             3.54143             2.72473
O               1.23523            -0.84979            -1.46848
O              -1.23523             0.84979             1.46848
O               3.54241            -0.00914             0.00000
O              -3.54241             0.00914             0.00000
O               1.23523            -0.84979             1.46848
O              -1.23523             0.84979            -1.46848
O               1.26946             1.70315             0.00000
O              -1.26946            -1.70315             0.00000
O               0.84252             1.61287            -2.79450
O              -0.84252            -1.61287             2.79450
O               0.82550            -3.22849             0.00000
O              -0.82550             3.22849             0.00000
O               0.84252             1.61287             2.79450
O              -0.84252            -1.61287            -2.79450
Mo              1.82448            -0.00242             0.00000
Mo             -1.82448             0.00242             0.00000
Mo              0.00000             0.00000            -3.39528
Mo              0.00000             0.00000             3.39528
Mo              0.00077             2.94190            -1.70335
Mo             -0.00077            -2.94190             1.70335
Mo             -0.00077            -2.94190            -1.70335
38
[Nb10O28]^6-, B3LYP/cc-pvtz(H-Ar), lanl2dz(K-)
Nb             -0.00064             0.00022             1.73297
Nb              1.68674             2.44950            -0.00004
Nb             -1.68676             2.44951            -0.00024
Nb              3.35044             0.00005             1.71940
Nb             -3.35085             0.00008             1.71886
O               0.00015            -1.99230             1.27354
O              -4.60111             0.00013             2.96023
O              -1.73704             4.21404             0.00029
O               1.73689             4.21404            -0.00008
O               4.60045             0.00007             2.96097
O              -1.52231            -0.00036             2.80739
O               1.52209            -0.00038             2.80653
O              -2.89505             1.93555             1.43101
O               2.89531             1.93579            -1.43082
O               4.32077             0.00003             0.00021
O              -2.89549             1.93580            -1.43077
O               2.89520             1.93564             1.43098
O               0.00009             1.99205             1.27412
O               1.38618             0.00003            -0.00052
Nb              0.00064            -0.00022            -1.73297
Nb             -1.68674            -2.44950             0.00012
Nb              1.68676            -2.44951             0.00016
Nb             -3.35044            -0.00012            -1.71940
Nb              3.35085            -0.00002            -1.71886
O              -0.00014             1.99230            -1.27354
O               4.60111            -0.00003            -2.96023
O               1.73704            -4.21404            -0.00051
O              -1.73689            -4.21404             0.00030
O              -4.60045            -0.00017            -2.96097
O               1.52231             0.00040            -2.80739
O              -1.52209             0.00033            -2.80653
O               2.89505            -1.93550            -1.43105
O              -2.89531            -1.93574             1.43087
O              -4.32077            -0.00003            -0.00021
O               2.89549            -1.93586             1.43073
O              -2.89520            -1.93569            -1.43093
O              -0.00010            -1.99205            -1.27412
O              -1.38618            -0.00003             0.00052
38
[Nb10O28]^6-, BP86/cc-pvtz(H-Ar), lanl2dz(K-)
Nb              0.00099             0.00034            -1.72770
Nb             -1.68461             2.45357            -0.00023
Nb              1.68439             2.45377             0.00013
Nb             -3.34516            -0.00029            -1.71910
Nb              3.34484            -0.00006            -1.71878
O              -0.00057            -2.00288            -1.28708
O               4.60567            -0.00024            -2.97120
O               1.73609             4.23309             0.00020
O              -1.73740             4.23285            -0.00107
O              -4.60648            -0.00067            -2.97096
O               1.52615            -0.00100            -2.82152
O              -1.52673            -0.00106            -2.81917
O               2.90382             1.94893            -1.43670
O              -2.90445             1.94931             1.43614
O              -4.33349            -0.00013             0.00028
O               2.90532             1.94934             1.43526
O              -2.90486             1.94865            -1.43604
O              -0.00048             2.00259            -1.28856
O              -1.39213             0.00014             0.00140
Nb             -0.00099            -0.00032             1.72769
Nb              1.68461            -2.45357             0.00019
Nb             -1.68438            -2.45376            -0.00009
Nb              3.34515             0.00025             1.71911
Nb             -3.34484             0.00008             1.71879
O               0.00056             2.00288             1.28707
O              -4.60567             0.00028             2.97121
O              -1.73608            -4.23308            -0.00010
O               1.73737            -4.23284             0.00096
O               4.60647             0.00061             2.97097
O              -1.52614             0.00103             2.82152
O               1.52673             0.00103             2.81917
O              -2.90381            -1.94890             1.43672
O               2.90446            -1.94930            -1.43616
O               4.33349             0.00012            -0.00028
O              -2.90532            -1.94937            -1.43523
O               2.90485            -1.94868             1.43602
O               0.00048            -2.00258             1.28856
O               1.39213            -0.00015            -0.00140
38
[Nb10O28]^6-, CAM-B3LYP/cc-pvtz(H-Ar), lanl2dz(K-)
Nb              0.00103             0.00033            -1.72586
Nb             -1.67655             2.43178             0.00002
Nb              1.67639             2.43207             0.00038
Nb             -3.33092            -0.00001            -1.70776
Nb              3.33099             0.00023            -1.70721
O              -0.00061            -1.97561            -1.26105
O               4.56639             0.00016            -2.94184
O               1.71961             4.18157            -0.00036
O              -1.72129             4.18121            -0.00035
O              -4.56617            -0.00017            -2.94246
O               1.50886            -0.00113            -2.79109
O              -1.50931            -0.00093            -2.78891
O               2.87267             1.92200            -1.42579
O              -2.87345             1.92224             1.42514
O              -4.29520            -0.00015             0.00005
O               2.87424             1.92251             1.42442
O              -2.87373             1.92193            -1.42514
O              -0.00039             1.97521            -1.26203
O              -1.38407             0.00008             0.00137
Nb             -0.00103            -0.00033             1.72586
Nb              1.67655            -2.43178            -0.00006
Nb             -1.67638            -2.43206            -0.00034
Nb              3.33092            -0.00002             1.70776
Nb             -3.33099            -0.00020             1.70721
O               0.00061             1.97561             1.26105
O              -4.56639            -0.00012             2.94185
O              -1.71962            -4.18156             0.00046
O               1.72128            -4.18121             0.00024
O               4.56617             0.00012             2.94246
O              -1.50885             0.00114             2.79109
O               1.50930             0.00090             2.78891
O              -2.87268            -1.92198             1.42581
O               2.87346            -1.92222            -1.42516
O               4.29520             0.00015            -0.00005
O              -2.87425            -1.92253            -1.42440
O               2.87373            -1.92196             1.42511
O               0.00040            -1.97522             1.26203
O               1.38407            -0.00009            -0.00137
38
[Nb10O28]^6-, PBE0/cc-pvdz(H-Ar), lanl2dz(K-)
Nb             -0.00030            -0.00007             1.72401
Nb              1.67173             2.42572             0.00015
Nb             -1.67173             2.42572             0.00016
Nb              3.32605            -0.00014             1.70457
Nb             -3.32629            -0.00010             1.70442
O               0.00008            -1.97265             1.26548
O              -4.56858            -0.00019             2.94563
O              -1.71866             4.18458             0.00048
O               1.71865             4.18458             0.00031
O               4.56825            -0.00024             2.94586
O              -1.51421            -0.00039             2.79367
O               1.51413            -0.00041             2.79322
O              -2.87739             1.92329             1.42216
O               2.87751             1.92362            -1.42174
O               4.29842             0.00000             0.00003
O              -2.87762             1.92364            -1.42161
O               2.87749             1.92332             1.42203
O               0.00006             1.97234             1.26606
O               1.39283             0.00000            -0.00020
Nb              0.00030             0.00007            -1.72401
Nb             -1.67173            -2.42572            -0.00010
Nb              1.67173            -2.42572            -0.00021
Nb             -3.32605             0.00010            -1.70457
Nb              3.32629             0.00014            -1.70442
O              -0.00007             1.97265            -1.26548
O               4.56858             0.00025            -2.94563
O               1.71866            -4.18458            -0.00062
O              -1.71865            -4.18458            -0.00017
O              -4.56825             0.00018            -2.94586
O               1.51421             0.00042            -2.79367
O              -1.51413             0.00039            -2.79322
O               2.87739            -1.92326            -1.42219
O              -2.87751            -1.92359             1.42177
O              -4.29842            -0.00000            -0.00003
O               2.87762            -1.92367             1.42158
O              -2.87749            -1.92335            -1.42200
O              -0.00007            -1.97234            -1.26606
O              -1.39283            -0.00001             0.00020
38
[Nb10O28]^6-, PBE0/def2-svp
Nb             -0.00016            -0.00012             1.71432
Nb              1.66657             2.41712             0.00019
Nb             -1.66656             2.41712             0.00020
Nb              3.30819            -0.00016             1.69951
Nb             -3.30834            -0.00013             1.69942
O               0.00003            -1.95840             1.25641
O              -4.53991            -0.00023             2.92585
O              -1.71289             4.15671             0.00044
O               1.71290             4.15670             0.00036
O               4.53969            -0.00027             2.92601
O              -1.50445            -0.00033             2.76941
O               1.50440            -0.00035             2.76918
O              -2.85444             1.90721             1.41058
O               2.85451             1.90752            -1.41018
O               4.25735            -0.00000             0.00002
O              -2.85455             1.90753            -1.41011
O               2.85449             1.90722             1.41051
O               0.00004             1.95811             1.25690
O               1.37256            -0.00001            -0.00011
Nb              0.00016             0.00012            -1.71432
Nb             -1.66657            -2.41712            -0.00016
Nb              1.66656            -2.41712            -0.00023
Nb             -3.30819             0.00014            -1.69951
Nb              3.30834             0.00016            -1.69942
O              -0.00003             1.95840            -1.25641
O               4.53991             0.00027            -2.92585
O               1.71290            -4.15670            -0.00053
O              -1.71290            -4.15670            -0.00027
O              -4.53969             0.00024            -2.92601
O               1.50445             0.00034            -2.76941
O              -1.50440             0.00033            -2.76918
O               2.85444            -1.90719            -1.41060
O              -2.85451            -1.90749             1.41020
O              -4.25735             0.00000            -0.00002
O               2.85455            -1.90754             1.41010
O              -2.85449            -1.90724            -1.41050
O              -0.00004            -1.95811            -1.25690
O              -1.37256             0.00000             0.00011
38
[Nb10O28]^6-, PBE0/def2-tzvp
Nb             -0.00347            -0.00023            -1.71310
Nb              1.66523            -2.41638             0.00046
Nb             -1.66554            -2.41657             0.00055
Nb              3.29833            -0.00063            -1.69850
Nb             -3.30232            -0.00044            -1.69494
O              -0.00033             1.96212            -1.26257
O              -4.53742            -0.00102            -2.92341
O              -1.71093            -4.15949             0.00192
O               1.71054            -4.15935            -0.00085
O               4.53122            -0.00118            -2.92909
O              -1.50329            -0.00043            -2.77372
O               1.49994            -0.00042            -2.77102
O              -2.85269            -1.91039            -1.41183
O               2.85264            -1.91040             1.41245
O               4.25553            -0.00035            -0.00169
O              -2.85168            -1.91014             1.41322
O               2.85175            -1.91071            -1.41260
O              -0.00058            -1.96200            -1.26188
O               1.37316             0.00014             0.00121
Nb              0.00348             0.00038             1.71311
Nb             -1.66524             2.41639            -0.00050
Nb              1.66555             2.41658            -0.00050
Nb             -3.29833             0.00056             1.69849
Nb              3.30232             0.00031             1.69494
O               0.00034            -1.96199             1.26253
O               4.53742             0.00089             2.92341
O               1.71112             4.15948            -0.00181
O              -1.71072             4.15934             0.00073
O              -4.53123             0.00116             2.92908
O               1.50330             0.00044             2.77372
O              -1.49994             0.00047             2.77101
O               2.85268             1.91027             1.41183
O              -2.85263             1.91028            -1.41245
O              -4.25553             0.00024             0.00169
O               2.85165             1.91007            -1.41318
O              -2.85174             1.91065             1.41256
O               0.00057             1.96214             1.26193
O              -1.37315             0.00032            -0.00121
38
[Nb10O28]^6-, lc-wPBE/cc-pvtz(H-Ar), lanl2dz(K-)
Nb             -0.00073             0.00026             1.72288
Nb              1.66835             2.41365            -0.00000
Nb             -1.66828             2.41389            -0.00035
Nb              3.30703             0.00013             1.68957
Nb             -3.30679             0.00024             1.68933
O               0.00069            -1.96512             1.25969
O              -4.52290             0.00006             2.92160
O              -1.70637             4.14889             0.00008
O               1.70735             4.14862             0.00026
O               4.52328            -0.00013             2.92162
O              -1.48933            -0.00124             2.78876
O               1.49034            -0.00096             2.78662
O              -2.85860             1.91969             1.42661
O               2.85930             1.92006            -1.42574
O               4.28686            -0.00009            -0.00030
O              -2.86049             1.92024            -1.42474
O               2.85997             1.91980             1.42564
O               0.00043             1.96466             1.26070
O               1.39423             0.00007            -0.00121
Nb              0.00073            -0.00026            -1.72288
Nb             -1.66835            -2.41365             0.00003
Nb              1.66827            -2.41389             0.00032
Nb             -3.30703            -0.00015            -1.68957
Nb              3.30679            -0.00023            -1.68932
O              -0.00069             1.96512            -1.25968
O               4.52290            -0.00004            -2.92160
O               1.70638            -4.14888            -0.00013
O              -1.70734            -4.14862            -0.00021
O              -4.52328             0.00010            -2.92163
O               1.48933             0.00124            -2.78876
O              -1.49034             0.00095            -2.78662
O               2.85860            -1.91968            -1.42663
O              -2.85931            -1.92005             1.42574
O              -4.28686             0.00009             0.00030
O               2.86049            -1.92026             1.42472
O              -2.85997            -1.91981            -1.42563
O              -0.00044            -1.96466            -1.26070
O              -1.39423            -0.00007             0.00121
38
[Nb10O28]^6-, M06L/cc-pvtz(H-Ar), lanl2dz(K-)
Nb              0.00055             0.00043            -1.74137
Nb             -1.68472             2.45108            -0.00014
Nb              1.68452             2.45129             0.00020
Nb             -3.34335            -0.00017            -1.71331
Nb              3.34253             0.00004            -1.71343
O              -0.00068            -1.99270            -1.28546
O               4.58515            -0.00009            -2.96406
O               1.71393             4.21778             0.00068
O              -1.71491             4.21756            -0.00117
O              -4.58694            -0.00045            -2.96291
O               1.51616            -0.00120            -2.82535
O              -1.51760            -0.00115            -2.82301
O               2.89024             1.94158            -1.43975
O              -2.89099             1.94212             1.43902
O              -4.32943            -0.00006             0.00067
O               2.89241             1.94206             1.43768
O              -2.89181             1.94139            -1.43862
O              -0.00055             1.99221            -1.28711
O              -1.40556             0.00009             0.00123
Nb             -0.00055            -0.00041             1.74137
Nb              1.68471            -2.45107             0.00008
Nb             -1.68450            -2.45128            -0.00014
Nb              3.34334             0.00012             1.71331
Nb             -3.34253            -0.00001             1.71343
O               0.00067             1.99271             1.28546
O              -4.58516             0.00014             2.96407
O              -1.71390            -4.21777            -0.00053
O               1.71487            -4.21755             0.00102
O               4.58693             0.00036             2.96291
O              -1.51615             0.00123             2.82535
O               1.51760             0.00112             2.82301
O              -2.89022            -1.94155             1.43978
O               2.89100            -1.94210            -1.43905
O               4.32943             0.00005            -0.00067
O              -2.89240            -1.94210            -1.43764
O               2.89179            -1.94143             1.43859
O               0.00056            -1.99220             1.28711
O               1.40556            -0.00009            -0.00124
38
[Nb10O28]^6-, M06/cc-pvtz(H-Ar), lanl2dz(K-)
Nb              0.00143             0.00046            -1.72971
Nb             -1.67833             2.43459             0.00007
Nb              1.67820             2.43484             0.00041
Nb             -3.33132            -0.00000            -1.70436
Nb              3.33157             0.00026            -1.70350
O              -0.00052            -1.99021            -1.27793
O               4.56221             0.00016            -2.94352
O               1.72615             4.18624             0.00065
O              -1.72780             4.18595            -0.00097
O              -4.56214            -0.00019            -2.94409
O               1.50850            -0.00088            -2.80590
O              -1.50866            -0.00081            -2.80333
O               2.88450             1.93412            -1.42956
O              -2.88507             1.93435             1.42908
O              -4.31703            -0.00005             0.00002
O               2.88575             1.93432             1.42841
O              -2.88518             1.93378            -1.42904
O              -0.00023             1.98989            -1.27915
O              -1.38312             0.00013             0.00182
Nb             -0.00143            -0.00046             1.72970
Nb              1.67833            -2.43459            -0.00015
Nb             -1.67819            -2.43483            -0.00032
Nb              3.33131            -0.00006             1.70436
Nb             -3.33158            -0.00020             1.70350
O               0.00051             1.99022             1.27792
O              -4.56222            -0.00007             2.94352
O              -1.72616            -4.18624            -0.00044
O               1.72780            -4.18594             0.00075
O               4.56213             0.00009             2.94409
O              -1.50849             0.00091             2.80590
O               1.50866             0.00076             2.80333
O              -2.88450            -1.93407             1.42961
O               2.88508            -1.93431            -1.42912
O               4.31702             0.00005            -0.00001
O              -2.88575            -1.93437            -1.42836
O               2.88518            -1.93383             1.42899
O               0.00025            -1.98989             1.27914
O               1.38312            -0.00014            -0.00182
38
[Nb10O28]^6-, PBE/cc-pvtz(H-Ar), lanl2dz(K-)
Nb              0.00064             0.00022            -1.73297
Nb             -1.68674             2.44950             0.00004
Nb              1.68676             2.44951             0.00024
Nb             -3.35044             0.00005            -1.71940
Nb              3.35085             0.00009            -1.71886
O              -0.00015            -1.99230            -1.27354
O               4.60111             0.00013            -2.96023
O               1.73704             4.21404            -0.00029
O              -1.73689             4.21404             0.00008
O              -4.60045             0.00007            -2.96097
O               1.52231            -0.00036            -2.80739
O              -1.52209            -0.00038            -2.80653
O               2.89505             1.93555            -1.43101
O              -2.89531             1.93579             1.43082
O              -4.32077             0.00003            -0.00021
O               2.89549             1.93580             1.43077
O              -2.89520             1.93564            -1.43098
O              -0.00009             1.99205            -1.27412
O              -1.38618             0.00003             0.00052
Nb             -0.00064            -0.00022             1.73297
Nb              1.68674            -2.44950            -0.00012
Nb             -1.68676            -2.44951            -0.00016
Nb              3.35044            -0.00012             1.71940
Nb             -3.35085            -0.00002             1.71886
O               0.00014             1.99230             1.27354
O              -4.60111            -0.00003             2.96023
O              -1.73704            -4.21404             0.00051
O               1.73689            -4.21404            -0.00030
O               4.60045            -0.00017             2.96097
O              -1.52231             0.00040             2.80739
O               1.52209             0.00034             2.80653
O              -2.89505            -1.93550             1.43105
O               2.89531            -1.93574            -1.43087
O               4.32077            -0.00003             0.00021
O              -2.89549            -1.93586            -1.43073
O               2.89520            -1.93569             1.43093
O               0.00010            -1.99205             1.27412
O               1.38618            -0.00003            -0.00052
38
[Nb10O28]^6-, PBE0/cc-pvtz(H-Ar), lanl2dz(K-)
Nb             -0.00046             0.00001             1.71822
Nb              1.67065             2.42426             0.00012
Nb             -1.67065             2.42427             0.00009
Nb              3.31322            -0.00011             1.69968
Nb             -3.31351            -0.00008             1.69943
O               0.00013            -1.97397             1.26696
O              -4.54839            -0.00015             2.93609
O              -1.71594             4.17447             0.00047
O               1.71595             4.17446             0.00029
O               4.54796            -0.00020             2.93645
O              -1.50377            -0.00048             2.79205
O               1.50372            -0.00049             2.79131
O              -2.86892             1.92537             1.42505
O               2.86912             1.92574            -1.42461
O               4.28873             0.00000             0.00004
O              -2.86935             1.92579            -1.42439
O               2.86915             1.92544             1.42483
O               0.00011             1.97364             1.26764
O               1.38578             0.00001            -0.00039
Nb              0.00047            -0.00001            -1.71822
Nb             -1.67065            -2.42426            -0.00007
Nb              1.67065            -2.42427            -0.00013
Nb             -3.31322             0.00008            -1.69968
Nb              3.31351             0.00011            -1.69943
O              -0.00012             1.97397            -1.26696
O               4.54839             0.00020            -2.93609
O               1.71594            -4.17447            -0.00059
O              -1.71595            -4.17446            -0.00017
O              -4.54795             0.00015            -2.93645
O               1.50377             0.00050            -2.79205
O              -1.50372             0.00047            -2.79131
O               2.86892            -1.92535            -1.42507
O              -2.86913            -1.92571             1.42463
O              -4.28873            -0.00000            -0.00004
O               2.86935            -1.92582             1.42436
O              -2.86914            -1.92546            -1.42481
O              -0.00012            -1.97364            -1.26764
O              -1.38578            -0.00001             0.00039
38
[Nb10O28]^6-, PW91/cc-pvtz(H-Ar), lanl2dz(K-)
Nb             -0.00177            -0.00032            -1.72694
Nb              1.68197            -2.44953             0.00006
Nb             -1.68167            -2.44984             0.00065
Nb              3.34075            -0.00010            -1.71674
Nb             -3.34059            -0.00048            -1.71616
O               0.00044             1.99924            -1.28737
O              -4.60000            -0.00085            -2.96641
O              -1.73062            -4.22678             0.00208
O               1.73221            -4.22640            -0.00154
O               4.59987            -0.00028            -2.96723
O              -1.52434            -0.00001            -2.81996
O               1.52453            -0.00001            -2.81639
O              -2.89966            -1.94739            -1.43508
O               2.90021            -1.94676             1.43533
O               4.32852             0.00032             0.00018
O              -2.90081            -1.94675             1.43450
O               2.90117            -1.94686            -1.43432
O               0.00065            -1.99974            -1.28682
O               1.39252             0.00013             0.00165
Nb              0.00176             0.00029             1.72694
Nb             -1.68197             2.44953            -0.00017
Nb              1.68166             2.44984            -0.00053
Nb             -3.34075             0.00023             1.71674
Nb              3.34060             0.00039             1.71616
O              -0.00041            -1.99927             1.28737
O               4.60000             0.00072             2.96641
O               1.73060             4.22678            -0.00170
O              -1.73218             4.22640             0.00116
O              -4.59987             0.00045             2.96723
O               1.52433            -0.00005             2.81996
O              -1.52452             0.00008             2.81639
O               2.89966             1.94731             1.43516
O              -2.90021             1.94669            -1.43540
O              -4.32852            -0.00030            -0.00018
O               2.90081             1.94685            -1.43442
O              -2.90117             1.94696             1.43424
O              -0.00068             1.99972             1.28681
O              -1.39252            -0.00020            -0.00165
38
[Nb10O28]^6-, wB97XD/cc-pvtz(H-Ar), lanl2dz(K-)
Nb              0.00051             0.00003            -1.73344
Nb             -1.67780             2.43207            -0.00014
Nb              1.67776             2.43211            -0.00012
Nb             -3.33445            -0.00016            -1.70699
Nb              3.33410            -0.00010            -1.70687
O              -0.00011            -1.98009            -1.26867
O               4.56431            -0.00020            -2.94014
O               1.71774             4.17795             0.00107
O              -1.71813             4.17792            -0.00102
O              -4.56516            -0.00030            -2.93973
O               1.50486             0.00001            -2.80139
O              -1.50521            -0.00018            -2.80005
O               2.87734             1.92483            -1.42746
O              -2.87729             1.92494             1.42739
O              -4.30206             0.00004             0.00028
O               2.87779             1.92470             1.42685
O              -2.87773             1.92450            -1.42705
O              -0.00007             1.98009            -1.26907
O              -1.38023             0.00013             0.00091
Nb             -0.00052            -0.00001             1.73344
Nb              1.67780            -2.43207             0.00013
Nb             -1.67775            -2.43211             0.00013
Nb              3.33444             0.00015             1.70699
Nb             -3.33411             0.00010             1.70687
O               0.00011             1.98009             1.26866
O              -4.56431             0.00020             2.94015
O              -1.71773            -4.17794            -0.00104
O               1.71813            -4.17792             0.00100
O               4.56515             0.00028             2.93974
O              -1.50486            -0.00000             2.80139
O               1.50521             0.00017             2.80005
O              -2.87733            -1.92482             1.42747
O               2.87730            -1.92494            -1.42739
O               4.30206            -0.00003            -0.00027
O              -2.87779            -1.92471            -1.42685
O               2.87773            -1.92451             1.42704
O               0.00007            -1.98009             1.26907
O               1.38023            -0.00013            -0.00092
38
[Nb10O28]^6-, X-ray structure
Nb             -0.01273            -0.04040            -1.73267
Nb              1.62748            -2.40826             0.04378
Nb             -1.67442            -2.40544             0.02623
Nb              3.27386            -0.03127            -1.70469
Nb             -3.30589            -0.01584            -1.66612
O               0.02262             1.93881            -1.30678
O              -4.57017            -0.05438            -2.87059
O              -1.65754            -4.15520            -0.00393
O               1.66396            -4.15586             0.08767
O               4.48834            -0.10160            -2.95160
O              -1.52097            -0.04539            -2.78160
O               1.48607            -0.05817            -2.79446
O              -2.88107            -1.92675            -1.38472
O               2.84627            -1.92077             1.46155
O               4.26268            -0.03537            -0.01789
O              -2.86701            -1.89789             1.45335
O               2.82298            -1.94613            -1.37729
O              -0.01872            -1.98338            -1.23823
O               1.38844            -0.00478             0.00304
Nb              0.01278             0.04023             1.73272
Nb             -1.62783             2.40897            -0.04398
Nb              1.67447             2.40527            -0.02618
Nb             -3.27381             0.03110             1.70474
Nb              3.30594             0.01567             1.66617
O              -0.02257            -1.93898             1.30683
O               4.57022             0.05421             2.87064
O               1.65759             4.15503             0.00398
O              -1.66300             4.15607            -0.08777
O              -4.48829             0.10143             2.95165
O               1.52102             0.04522             2.78165
O              -1.48602             0.05801             2.79451
O               2.88112             1.92659             1.38477
O              -2.84663             1.92148            -1.46176
O              -4.26263             0.03521             0.01794
O               2.86665             1.89860            -1.45355
O              -2.82293             1.94596             1.37734
O               0.01877             1.98321             1.23828
O              -1.38839             0.00462            -0.00299
27
[H2Nb6O19}^(6-)-(Entry 10), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               3.03179            -2.93526             0.01132
O               2.90670            -0.00137             0.00524
O               3.03401             2.93331             0.01113
O               1.37988            -1.41268            -1.89735
O               1.38211             1.41050            -1.89741
O               1.37584            -1.41329             1.90466
O              -0.00015            -0.00015            -4.10038
O               1.37862             1.41062             1.90442
O              -0.00123            -2.89316            -0.08231
O               0.00012            -0.00020             0.00698
O               0.00122             2.89314            -0.08261
O              -1.38226            -1.41064            -1.89720
O               0.00013             0.00018             4.10813
O              -1.37999             1.41245            -1.89719
O              -1.37839            -1.41049             1.90465
O              -1.37561             1.41346             1.90453
O              -3.03397            -2.93331             0.01157
O              -2.90669             0.00137             0.00551
O              -3.03194             2.93533             0.01126
Nb              1.81754            -1.63535             0.01359
Nb              1.81936             1.63378             0.01334
Nb              0.00000            -0.00015            -2.31475
Nb              0.00008             0.00006             2.32385
Nb             -1.81934            -1.63375             0.01355
Nb             -1.81767             1.63546             0.01354
H              -0.00118            -3.04888            -1.03340
H               0.00111             3.04853            -1.03376
28
[H3Nb6O19}^(5-)-(Entry 11), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.15571            -0.21339             0.91673
O              -2.11886             1.96290             0.41811
O              -0.04710             4.15412             0.13171
O              -1.60917            -0.14075             2.25603
O               0.24824             1.86725             1.92825
O              -2.43491            -0.06657            -1.43749
O               0.74852            -0.16518             4.04099
O              -0.53232             1.99065            -1.80427
O              -1.92124            -2.16830             0.35107
O              -0.00479             0.00286            -0.02854
O               1.92793             2.05734            -0.39163
O               0.39962            -2.00221             1.75930
O              -1.00010             0.14066            -4.00954
O               2.32177             0.04160             1.55086
O              -0.33969            -1.85827            -1.98256
O               1.55188             0.13022            -2.36847
O               0.31582            -4.13179            -0.25792
O               2.10895            -1.83835            -0.54532
O               4.16842             0.21563            -0.72245
Nb             -2.44127            -0.12771             0.54254
Nb              0.08032             2.38935             0.06458
Nb              0.43640            -0.10469             2.29976
Nb             -0.67411             0.09592            -2.26845
Nb              0.28982            -2.36149            -0.20083
Nb              2.44562             0.13765            -0.35373
H              -1.88648            -2.50665             1.25398
H              -2.50020             2.23676            -0.42484
H               1.76067            -0.74834            -2.70644
28
[H3Nb6O19}^(5-)-(Entry 12), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               4.10868             0.00692             1.13401
O               2.07689            -2.03414             0.24574
O              -0.00927            -4.13237            -0.43121
O               1.49981            -0.17261             2.33986
O              -0.35377            -2.10706             1.65286
O               2.51326             0.19607            -1.30949
O              -0.95680            -0.38465             3.98602
O               0.58789            -1.74118            -2.02639
O               1.95941             2.06827             0.61108
O               0.00526            -0.00559            -0.01647
O              -1.93904            -1.94858            -0.74611
O              -0.46112             1.74988             2.00169
O               1.19474             0.38382            -3.93715
O              -2.40342            -0.19963             1.42417
O               0.47152             2.10328            -1.68102
O              -1.43679             0.23270            -2.42803
O              -0.25139             4.13329             0.30274
O              -2.05726             1.93653            -0.38879
O              -4.13273            -0.03619            -0.94851
Nb              2.40648             0.00577             0.69418
Nb             -0.11146            -2.37140            -0.27273
Nb             -0.56561            -0.21719             2.26836
Nb              0.79594             0.20975            -2.21826
Nb             -0.25467             2.36912             0.14482
Nb             -2.43014            -0.03877            -0.48994
H               2.32770             2.35340            -0.23217
H               2.47295            -2.15755            -0.62332
H              -1.58970             1.16550            -2.60792
28
[H3Nb6O19}^(5-)-(Entry 13), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -2.63093            -0.80797            -3.14122
O              -2.36124            -1.48997            -0.29778
O              -2.43696            -2.26774             2.51965
O              -0.16968            -1.89044            -2.03527
O              -0.11254            -2.75573             0.59667
O              -2.27725             1.23727            -1.07006
O               2.26321            -3.27463            -1.26242
O              -2.18981             0.53575             1.67729
O              -0.11437             0.87599            -2.67538
O               0.00434            -0.00953             0.01173
O               0.08459            -0.82792             2.66473
O               2.18829            -0.37483            -1.71348
O              -2.27491             3.37342             0.93685
O               2.27474            -1.35305             0.94734
O               0.08660             2.70852            -0.61735
O               0.20339             1.93678             2.04038
O               2.46408             2.49039            -2.27283
O               2.36926             1.43466             0.46153
O               2.62347             0.48007             3.21261
Nb             -1.55669            -0.53970            -1.76396
Nb             -1.44373            -1.22629             1.49437
Nb              1.36185            -1.83534            -0.77520
Nb             -1.36956             1.92901             0.47085
Nb              1.47641             1.44995            -1.24098
Nb              1.54690             0.19079             1.84196
H              -0.64016             1.68136            -2.71221
H               0.77247             2.65489             1.74654
H              -0.70896            -3.20906            -0.00695
28
[H3Nb6O19}^(5-)-(Entry 14), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               4.02025             0.47633             1.15709
O               2.24087            -1.68643             0.31355
O               0.71659            -4.08931            -0.40190
O               1.38795             0.11954             2.36082
O              -0.16577            -2.12162             1.64645
O               2.40235             0.63459            -1.30895
O              -1.00903            -0.48086             3.95781
O               0.75249            -1.60535            -2.06087
O               1.63338             2.32886             0.63323
O              -0.03738             0.02330            -0.03379
O              -1.57766            -2.26514            -0.74601
O              -0.82519             1.72447             1.95103
O               1.09568             0.60639            -3.93665
O              -2.40328            -0.46127             1.35676
O               0.04202             2.17299            -1.67877
O              -1.49568             0.10053            -2.42570
O              -0.76780             4.13025             0.33002
O              -2.38523             1.70651            -0.39579
O              -4.01955            -0.72469            -1.02779
Nb              2.34548             0.19197             0.67611
Nb              0.41456            -2.35631            -0.23402
Nb             -0.57062            -0.28260             2.25357
Nb              0.73019             0.34251            -2.22069
Nb             -0.45000             2.40009             0.19128
Nb             -2.32740            -0.54402            -0.54872
H               2.05772             2.62346            -0.17954
H              -1.76720             1.01794            -2.52689
H              -2.96168             1.82860             0.36359
28
[H3Nb6O19}^(5-)-(Entry 15), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               2.90355            -1.85012             2.37445
O               1.37772            -2.40960            -0.06949
O               0.00081            -3.28867            -2.54935
O               0.00038            -1.54541             2.29388
O              -1.37653            -2.41028            -0.06949
O               2.80889             0.02423             0.11565
O              -2.90264            -1.85155             2.37445
O               1.38718            -0.69621            -2.26678
O               1.43349             0.83006             2.32708
O              -0.00001             0.04544             0.04220
O              -1.38685            -0.69690            -2.26678
O              -1.43391             0.82935             2.32708
O               3.06419             1.68232            -2.29327
O              -2.80891             0.02285             0.11565
O               1.42383             2.46145             0.02041
O              -0.00044             1.76214            -2.19347
O              -0.00086             3.47292             2.33441
O              -1.42505             2.46075             0.02041
O              -3.06502             1.68081            -2.29328
Nb              1.66265            -1.12892             1.33234
Nb              0.00047            -1.88670            -1.46783
Nb             -1.66209            -1.12973             1.33234
Nb              1.82706             0.91819            -1.27755
Nb             -0.00052             2.08064             1.23295
Nb             -1.82750             0.91729            -1.27755
H               2.27132             1.27225             2.11270
H              -0.00066             2.66673            -1.83833
H              -2.27194             1.27113             2.11270
28
[H3Nb6O19}^(5-)-(Entry 16), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               2.60193             1.56810            -2.86924
O               2.03855            -1.00985            -1.64132
O               1.71356            -3.75219            -0.50323
O               2.50872             1.31384             0.01512
O               2.18486            -1.28958             1.09833
O              -0.13044             0.26830            -2.85303
O               2.86572             0.90811             2.91019
O              -0.48458            -2.15878            -1.63115
O               0.31200             2.57069            -1.28652
O               0.00728             0.11271            -0.04984
O              -0.33112            -2.42571             1.15810
O               0.53426             2.35878             1.53855
O              -2.89366            -1.04671            -2.83985
O               0.15565            -0.15409             2.73997
O              -2.16515             1.31757            -1.24852
O              -2.52789            -1.14918             0.06948
O              -1.84260             3.72425             0.37743
O              -2.02433             1.08913             1.61465
O              -2.43564            -1.52892             3.01388
Nb              1.60259             0.84321            -1.60086
Nb              0.97651            -2.16088            -0.30255
Nb              1.67567             0.45508             1.68204
Nb             -1.72148            -0.61827            -1.58697
Nb             -1.20165             2.08032             0.22887
Nb             -1.40155            -0.88102             1.73868
H               0.79174             3.39568            -1.21575
H               0.22056            -0.51080            -3.29455
H               1.15671             2.92726             1.07872
28
[H3Nb6O19}^(5-)-(Entry 17), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               2.95470             3.03644             0.11510
O               2.99403             0.02895             0.03181
O               3.01882            -2.97608             0.12390
O               1.37171             1.38868             1.92305
O               1.40119            -1.35854             1.91708
O               1.48891             1.40192            -1.81112
O              -0.12190            -0.00605             4.08719
O               1.51927            -1.37256            -1.81448
O              -0.03683             2.95659            -0.04775
O               0.00171             0.00191             0.01297
O               0.01983            -2.95600            -0.05062
O              -1.40794             1.41699             1.85585
O               0.17501             0.00407            -4.07039
O              -1.37741            -1.44878             1.85384
O              -1.29131             1.41210            -1.92982
O              -1.25944            -1.43625            -1.92959
O              -3.05090             2.89924            -0.10197
O              -2.90467            -0.02741            -0.07657
O              -2.99792            -2.95395            -0.10729
Nb              1.71783             1.78007             0.08867
Nb              1.75294            -1.74941             0.08244
Nb             -0.09754            -0.00305             2.31257
Nb              0.09892             0.00305            -2.29628
Nb             -1.83940             1.61319            -0.05673
Nb             -1.80931            -1.64691            -0.05851
H              -0.04530             3.26108            -0.96104
H               3.29695             0.03340            -0.88224
H               0.01234            -3.25928            -0.96439
28
[H3Nb6O19}^(5-)-(Entry 18), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               2.97858             3.01803            -0.07829
O               2.99918             0.00583             0.00129
O               2.99094            -3.00584            -0.07933
O               1.47752             1.39174             1.83449
O               1.48310            -1.38649             1.83445
O               1.40847             1.37391            -1.89451
O               0.13098            -0.00028             4.08097
O               1.41442            -1.36807            -1.89498
O              -0.02098             2.95579            -0.05250
O              -0.00170            -0.00037             0.00303
O              -0.00935            -2.95582            -0.05246
O              -1.29793             1.42058             1.92718
O              -0.07340             0.00041            -4.07730
O              -1.29213            -1.42633             1.92697
O              -1.37857             1.43092            -1.86171
O              -1.37226            -1.43639            -1.86225
O              -3.03019             2.92145             0.07751
O              -2.90546            -0.00572             0.05953
O              -3.01877            -2.93270             0.07656
Nb              1.73481             1.76870            -0.04663
Nb              1.74213            -1.76156            -0.04738
Nb              0.06834            -0.00060             2.30732
Nb             -0.06805             0.00027            -2.30174
Nb             -1.82750             1.62634             0.06000
Nb             -1.82062            -1.63339             0.05923
H              -0.09481             3.26883            -0.95987
H               3.32283             0.00651             0.90784
H              -0.08173            -3.27030            -0.95942
28
[H3Nb6O19}^(5-)-(Entry 19), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.75174            -1.47100             1.31554
O              -2.02825            -1.69306            -1.00709
O              -0.52429            -2.02623            -3.54547
O              -2.75454             0.89589            -0.02133
O              -1.18702             0.60323            -2.35811
O              -0.88444            -2.22665             1.60075
O              -2.01220             3.30542            -1.54895
O               0.57544            -2.51403            -0.83487
O              -1.52998             0.29807             2.40215
O              -0.03209            -0.01102             0.02550
O               1.46328            -0.25225            -2.32510
O              -0.64504             2.49602             0.91398
O               1.93952            -3.30863             1.63556
O               0.84119             2.33173            -1.40346
O               1.09292            -0.60032             2.42150
O               2.71869            -0.91024             0.11278
O               0.64606             2.08494             3.50398
O               2.04545             1.67985             0.94799
O               3.73181             1.37173            -1.44505
Nb             -2.23540            -0.85204             0.65855
Nb             -0.28957            -1.14785            -2.02734
Nb             -1.25126             1.86694            -0.85700
Nb              1.20273            -1.87913             0.90035
Nb              0.46387             1.21695             1.96893
Nb              2.21336             0.73205            -0.82159
H              -2.13279             1.04592             2.43428
H              -0.80897            -1.90255             2.50452
H               1.05123             3.01541            -0.75889
28
[H3Nb6O19}^(5-)-(Entry 20), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.03288            -2.94133             0.35232
O              -2.99642             0.04609             0.01954
O              -2.93698             3.05339            -0.17161
O              -1.40789            -1.20180             2.01859
O              -1.38506             1.53638             1.78554
O              -1.52548            -1.49781            -1.70670
O               0.09529             0.36541             4.06892
O              -1.45752             1.26589            -1.93317
O              -0.04103            -2.94422             0.16947
O               0.00167             0.00114             0.00473
O               0.06360             2.94622            -0.16825
O               1.35345            -1.29008             1.97440
O              -0.15578            -0.36393            -4.06229
O               1.42127             1.56064             1.73525
O               1.27225            -1.59782            -1.80014
O               1.30109             1.23372            -2.04351
O               2.97003            -2.97633             0.18333
O               2.90756            -0.05347            -0.06840
O               3.06334             2.86252            -0.35680
Nb             -1.76492            -1.72214             0.23422
Nb             -1.70872             1.78983            -0.10561
Nb              0.08392             0.22853             2.29867
Nb             -0.08410            -0.22761            -2.29324
Nb              1.79861            -1.65476             0.10887
Nb              1.84878             1.58591            -0.22142
H              -0.03100            -3.29738            -0.72635
H              -3.31953            -0.03850            -0.88341
H               0.14994             3.30897             0.71937
28
[H3Nb6O19}^(5-)-(Entry 21), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               3.71530             1.78409             0.97961
O               1.96966             1.53018            -1.31942
O               0.45110             1.33140            -3.87015
O               2.77738            -0.82018             0.10781
O               1.18443            -1.00434            -2.21901
O               0.83490             2.49892             1.15756
O               2.08424            -3.48762            -0.93054
O              -0.64302             2.29321            -1.27300
O               1.55456             0.18027             2.40501
O               0.03448             0.00933             0.03510
O              -1.49676            -0.20302            -2.30846
O               0.72124            -2.26792             1.36059
O              -2.00800             3.51193             1.01145
O              -0.77568            -2.52788            -1.04992
O              -1.09167             1.00890             2.28798
O              -2.73994             0.85244            -0.01652
O              -0.57663            -1.41159             3.84382
O              -1.98651            -1.52573             1.26442
O              -3.70826            -1.70233            -1.11614
Nb              2.21455             1.01130             0.46161
Nb              0.24401             0.73644            -2.21498
Nb              1.28896            -1.97260            -0.48196
Nb             -1.23856             1.98934             0.54396
Nb             -0.41624            -0.83018             2.17717
Nb             -2.20598            -0.92764            -0.61909
H               2.17848            -0.53240             2.56707
H               0.77488             2.34630             2.10643
H              -0.71608            -2.48703            -2.00978
28
[H3Nb6O19}^(5-)-(Entry 22), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -2.93771             3.05268            -0.17165
O              -2.99657             0.04534             0.01962
O              -3.03212            -2.94148             0.35248
O              -1.45755             1.26556            -1.93311
O              -1.52550            -1.49806            -1.70684
O              -1.38519             1.53620             1.78557
O              -0.15584            -0.36402            -4.06247
O              -1.40753            -1.20208             2.01900
O               0.06260             2.94653            -0.16834
O               0.00115             0.00047             0.00493
O              -0.04038            -2.94456             0.16931
O               1.30059             1.23393            -2.04347
O               0.09556             0.36582             4.06913
O               1.27252            -1.59754            -1.80015
O               1.42054             1.56102             1.73454
O               1.35405            -1.28941             1.97460
O               3.06292             2.86321            -0.35680
O               2.90780            -0.05279            -0.06882
O               2.97037            -2.97563             0.18360
Nb             -1.70928             1.78925            -0.10568
Nb             -1.76395            -1.72252             0.23434
Nb             -0.08425            -0.22801            -2.29340
Nb              0.08366             0.22839             2.29891
Nb              1.84843             1.58652            -0.22163
Nb              1.79911            -1.65394             0.10896
H               0.14895             3.30821             0.71973
H              -3.31938            -0.04012            -0.88335
H              -0.02920            -3.29723            -0.72670
28
[H3Nb6O19}^(5-)-(Entry 23), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.01898             0.48822            -1.15972
O              -2.24626            -1.67802            -0.31126
O              -0.73133            -4.08661             0.40830
O              -1.38654             0.12226            -2.36094
O               0.15706            -2.12439            -1.64379
O              -2.40012             0.64536             1.30648
O               1.00865            -0.49084            -3.95622
O              -0.75949            -1.59925             2.06216
O              -1.62429             2.33308            -0.63674
O               0.04062             0.02482             0.03371
O               1.56947            -2.27020             0.74851
O               0.83342             1.71922            -1.95390
O              -1.09519             0.61593             3.93541
O               2.40255            -0.47270            -1.35597
O              -0.03550             2.17569             1.67580
O               1.49488             0.09791             2.42662
O               0.78187             4.12671            -0.33432
O               2.39195             1.69880             0.39543
O               4.01567            -0.73623             1.03037
Nb             -2.34532             0.19970            -0.67770
Nb             -0.42291            -2.35516             0.23720
Nb              0.57087            -0.28770            -2.25240
Nb             -0.72973             0.34871             2.22004
Nb              0.45935             2.39737            -0.19464
Nb              2.32427            -0.55126             0.54990
H              -2.04713             2.62987             0.17602
H               1.77051             1.01412             2.52752
H               2.97161             1.82030            -0.36151
28
[H3Nb6O19}^(5-)-(Entry 24), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.05392             0.03043            -1.15742
O              -1.99010            -1.92799            -0.49649
O              -0.14813            -4.15977             0.03438
O              -1.39393             0.15804            -2.35576
O               0.44439            -1.91291            -1.83078
O              -2.46436             0.19449             1.32732
O               1.05348             0.01594            -3.97877
O              -0.54705            -1.86916             1.89460
O              -1.93270             2.14071            -0.43580
O               0.04884             0.03654             0.04151
O               1.87136            -2.08010             0.55372
O               0.59039             1.99435            -1.78109
O              -1.17218             0.09592             3.96090
O               2.44661            -0.00834            -1.37400
O              -0.33327             1.98600             1.86724
O               1.45604            -0.03073             2.46800
O               0.20787             4.20842             0.05075
O               2.13451             1.96748             0.57473
O               4.08081            -0.27463             1.00503
Nb             -2.35600            -0.06205            -0.68276
Nb             -0.08671            -2.39332             0.03151
Nb              0.59515            -0.00086            -2.26832
Nb             -0.76542             0.06531             2.23481
Nb              0.12550             2.44575             0.02466
Nb              2.38273            -0.25393             0.51227
H              -2.38594             2.29113             0.40092
H               1.60581            -0.88646             2.87949
H               2.68555             2.24090            -0.16399
28
[H3Nb6O19}^(5-)-(Entry 25), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.23940            -0.12402            -0.93674
O              -2.02104            -2.12020            -0.22498
O               0.17046            -4.13891             0.64713
O              -1.63586            -0.27311            -2.22933
O               0.29653            -2.17172            -1.55898
O              -2.45595             0.16403             1.41619
O               0.73036            -0.57042            -4.03319
O              -0.42893            -1.65870             2.14486
O              -2.06556             2.00803            -0.54310
O               0.01350            -0.01104             0.03527
O               2.04458            -1.87177             0.73855
O               0.32305             1.66585            -2.08151
O              -1.04093             0.55470             4.00417
O               2.32693            -0.20676            -1.53373
O              -0.46199             2.15613             1.60330
O               1.55657             0.41785             2.34394
O               0.16751             4.16484            -0.50233
O               2.03069             2.00455             0.21653
O               4.23210             0.10463             0.70443
Nb             -2.50005            -0.07417            -0.55246
Nb              0.21080            -2.36394             0.42816
Nb              0.43392            -0.32539            -2.29013
Nb             -0.69034             0.29116             2.26958
Nb              0.20828             2.38911            -0.28288
Nb              2.48490             0.03522             0.34833
H              -2.22267             2.20750             0.38975
H              -1.77072            -2.37094            -1.12398
H               1.60508             1.38016             2.30560
28
[H3Nb6O19}^(5-)-(Entry 26), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               4.10900             0.01084             1.13318
O               2.07800            -2.03287             0.24810
O              -0.00828            -4.13352            -0.42251
O               1.50011            -0.16786             2.33911
O              -0.35224            -2.10386             1.65668
O               2.51329             0.19515            -1.31083
O              -0.95663            -0.37757             3.98715
O               0.58883            -1.74530            -2.02322
O               1.95868             2.07008             0.60691
O               0.00536            -0.00563            -0.01763
O              -1.93813            -1.95028            -0.74262
O              -0.46133             1.75309             1.99854
O               1.19231             0.37635            -3.93770
O              -2.40259            -0.19820             1.42475
O               0.47004             2.10061            -1.68495
O              -1.43777             0.22746            -2.42854
O              -0.25275             4.13387             0.29543
O              -2.05794             1.93508            -0.39100
O              -4.13282            -0.03890            -0.94764
Nb              2.40678             0.00783             0.69342
Nb             -0.11068            -2.37220            -0.26813
Nb             -0.56554            -0.21298             2.26922
Nb              0.79516             0.20541            -2.21801
Nb             -0.25498             2.36950             0.14033
Nb             -2.43001            -0.04014            -0.48989
H               2.32739             2.35421            -0.23648
H               2.47284            -2.15680            -0.62149
H              -1.59095             1.15944            -2.61216
28
[H3Nb6O19}^(5-)-(Entry 27), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.71647             1.43076            -1.41994
O              -2.68872            -0.98331            -0.08978
O              -1.89435            -3.51744             1.18209
O              -1.36554             0.00043            -2.38809
O              -0.49944            -2.39725            -1.15458
O              -2.12425             1.50679             1.06806
O               0.71764            -1.59770            -3.72063
O              -1.14997            -0.90604             2.30095
O              -0.86363             2.47240            -1.12928
O               0.03566            -0.00584             0.03722
O               0.90475            -2.44698             1.25461
O               1.23814             0.92469            -2.22306
O              -0.82306             1.65208             3.69865
O               2.11014            -1.48260            -1.11598
O               0.55930             2.38471             1.23570
O               1.39389            -0.05788             2.48928
O               1.96198             3.52455            -1.09907
O               2.72784             0.98503             0.18897
O               3.73609            -1.53193             1.26664
Nb             -2.20270             0.76013            -0.81603
Nb             -1.17434            -1.98554             0.67120
Nb              0.39377            -0.92177            -2.11668
Nb             -0.55334             1.00451             2.06936
Nb              1.21747             1.99605            -0.61591
Nb              2.24173            -0.82087             0.65459
H              -1.12110             3.05754            -0.40930
H               1.16735            -3.19170             0.70745
H               1.04790            -0.83512             2.93936
28
[H3Nb6O19}^(5-)-(Entry 28), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.01655            -2.95290             0.29852
O              -2.96971            -0.00050             0.00489
O              -3.01958             2.95005            -0.29884
O              -1.39594            -1.23596             1.99687
O              -1.42841             1.55038             1.73954
O              -1.42872            -1.55188            -1.73913
O              -0.02101             0.41095             4.06927
O              -1.39935             1.23325            -1.99573
O               0.00372            -2.94020             0.17360
O              -0.03114            -0.00101             0.00010
O               0.00099             2.94114            -0.17327
O               1.34636            -1.23182             2.02136
O              -0.02264            -0.41104            -4.06927
O               1.35706             1.59612             1.74743
O               1.35808            -1.59481            -1.74887
O               1.34267             1.23367            -2.02167
O               3.02595            -2.91598             0.30916
O               2.90467             0.00109            -0.00121
O               3.02404             2.91810            -0.31039
Nb             -1.74647            -1.73642             0.18978
Nb             -1.74708             1.73620            -0.18951
Nb              0.00191             0.25791             2.29918
Nb              0.00156            -0.25876            -2.29914
Nb              1.82793            -1.62213             0.18789
Nb              1.82693             1.62350            -0.18840
H               0.05269            -3.22909            -0.74479
H               0.05121             3.23045             0.74491
H              -3.90314            -0.00243            -0.01102
28
[H3Nb6O19}^(5-)-(Entry 29), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -2.93817             3.05250            -0.17053
O              -2.99628             0.04511             0.01932
O              -3.03227            -2.94186             0.35290
O              -1.45790             1.26558            -1.93266
O              -1.52552            -1.49818            -1.70684
O              -1.38539             1.53533             1.78582
O              -0.15637            -0.36366            -4.06231
O              -1.40710            -1.20271             2.01889
O               0.06229             2.94678            -0.16833
O               0.00172             0.00087             0.00476
O              -0.04035            -2.94415             0.16816
O               1.30048             1.23426            -2.04366
O               0.09598             0.36517             4.06902
O               1.27246            -1.59736            -1.80034
O               1.42068             1.56102             1.73480
O               1.35425            -1.28987             1.97436
O               3.06183             2.86386            -0.35702
O               2.90815            -0.05255            -0.06885
O               2.97057            -2.97562             0.18285
Nb             -1.70919             1.78959            -0.10506
Nb             -1.76426            -1.72277             0.23463
Nb             -0.08485            -0.22784            -2.29322
Nb              0.08443             0.22817             2.29879
Nb              1.84817             1.58635            -0.22192
Nb              1.79947            -1.65377             0.10851
H               0.14946             3.30987             0.71906
H              -0.02906            -3.29461            -0.72875
H              -3.31765            -0.04026            -0.88424
26
[HNb6O19}^(7-)-(Entry 2), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.07419            -2.87646             0.33248
O              -2.85374             0.02230            -0.00015
O              -2.93500             2.97441            -0.31970
O              -1.36927            -1.25076             2.06105
O              -1.39675             1.52805             1.78407
O              -1.37742            -1.65434            -1.74914
O               0.00059             0.38958             4.12776
O              -1.39068             1.12713            -2.06205
O               0.00201            -2.89839             0.19409
O               0.00125            -0.02880             0.00657
O              -0.00207             2.77747            -0.29383
O               1.37292            -1.24731             2.06013
O              -0.00101            -0.49947            -4.11179
O               1.39593             1.53170             1.78439
O               1.37796            -1.65184            -1.74976
O               1.38718             1.13112            -2.06415
O               3.07786            -2.87268             0.33047
O               2.85491             0.02553            -0.00285
O               2.93084             2.97720            -0.32129
Nb             -1.83168            -1.58859             0.19145
Nb             -1.67321             1.70851            -0.18842
Nb              0.00049             0.22320             2.33823
Nb             -0.00006            -0.29739            -2.32569
Nb              1.83421            -1.58552             0.19072
Nb              1.66995             1.71051            -0.18895
H               0.00194            -3.03511            -0.76105
28
[H3Nb6O19}^(5-)-(Entry 30), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -1.93902            -3.30955             1.63361
O              -2.71892            -0.90990             0.11300
O              -3.73238             1.37321            -1.44298
O              -1.09260            -0.60152             2.42174
O              -2.04512             1.67992             0.94965
O              -0.57597            -2.51373            -0.83631
O              -0.64387             2.08345             3.50508
O              -1.46360            -0.25073            -2.32364
O               0.88419            -2.22713             1.60002
O               0.03238            -0.00995             0.02875
O              -0.84125             2.33236            -1.40247
O               1.53135             0.29703             2.40286
O               0.52253            -2.02452            -3.54673
O               0.64558             2.49559             0.91414
O               2.02733            -1.69302            -1.00803
O               1.18656             0.60345            -2.35821
O               3.75161            -1.47181             1.31422
O               2.75462             0.89532            -0.02192
O               2.01249             3.30534            -1.54917
Nb             -1.20274            -1.87952             0.89891
Nb             -2.21387             0.73347            -0.81985
Nb             -0.46270             1.21571             1.96959
Nb              0.28877            -1.14706            -2.02816
Nb              2.23505            -0.85261             0.65791
Nb              1.25159             1.86687            -0.85717
H               0.80721            -1.90196             2.50332
H              -1.04983             3.01620            -0.75759
H               2.13475             1.04436             2.43539
28
[H3Nb6O19}^(5-)-(Entry 31), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               3.02604            -2.92551            -0.10445
O               2.90437             0.00055            -0.07559
O               3.02473             2.92666            -0.10442
O               1.27644            -1.42472            -1.93001
O               1.27596             1.42515            -1.93003
O               1.39193            -1.43359             1.85507
O              -0.17523            -0.00008            -4.07001
O               1.39142             1.43402             1.85510
O               0.00923            -2.95542            -0.04804
O              -0.00080             0.00007             0.01151
O               0.00813             2.95574            -0.04812
O              -1.50291            -1.38745            -1.81195
O               0.12245            -0.00006             4.08668
O              -1.50331             1.38692            -1.81195
O              -1.38806            -1.37330             1.92055
O              -1.38828             1.37295             1.92048
O              -2.98423            -3.00999             0.11368
O              -2.99483            -0.00055             0.03104
O              -2.98541             3.00875             0.11387
Nb              1.82478            -1.62996            -0.05802
Nb              1.82394             1.63069            -0.05801
Nb             -0.09862            -0.00007            -2.29581
Nb              0.09826            -0.00006             2.31221
Nb             -1.73604            -1.76491             0.08664
Nb             -1.73660             1.76429             0.08663
H               0.01568            -3.25962            -0.96150
H               0.01448             3.25977            -0.96163
H              -3.29607            -0.00048            -0.88361
28
[H3Nb6O19}^(5-)-(Entry 32), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               3.02463            -2.92712             0.07819
O               2.90537             0.00009             0.05994
O               3.02442             2.92733             0.07819
O               1.37595            -1.43352            -1.86147
O               1.37587             1.43359            -1.86147
O               1.29432            -1.42325             1.92718
O               0.07476            -0.00000            -4.07727
O               1.29425             1.42331             1.92719
O               0.01543            -2.95575            -0.05212
O               0.00087            -0.00000             0.00302
O               0.01525             2.95575            -0.05212
O              -1.41111            -1.37101            -1.89536
O              -0.13217            -0.00001             4.08093
O              -1.41117             1.37094            -1.89536
O              -1.48113            -1.38926             1.83433
O              -1.48119             1.38918             1.83432
O              -2.98438            -3.01199            -0.08023
O              -2.99871            -0.00009             0.00115
O              -2.98456             3.01181            -0.08024
Nb              1.82421            -1.62992             0.06045
Nb              1.82410             1.63004             0.06046
Nb              0.06907            -0.00000            -2.30169
Nb             -0.07011            -0.00001             2.30725
Nb             -1.73808            -1.76519            -0.04789
Nb             -1.73820             1.76508            -0.04789
H               0.08863            -3.27135            -0.95861
H               0.08843             3.27137            -0.95860
H              -3.32105            -0.00011             0.90814
27
[H2Nb6O19}^(6-)-(Entry 3), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.93787             0.60151             1.45561
O              -2.39574            -1.53468             0.24838
O              -1.12818            -3.82304            -1.17531
O              -2.43765             1.07931            -0.96918
O              -1.16278            -1.05042            -2.19976
O              -1.28464            -0.23232             2.57763
O              -1.22535             1.55269            -3.63504
O              -0.02776            -2.44553             1.23309
O              -1.35709             2.19948             1.33068
O              -0.03792             0.01459             0.05426
O               1.25694            -2.11782            -1.24813
O              -0.09066             2.51244            -1.07357
O               1.28085            -1.50194             3.66502
O               1.20761             0.41848            -2.43230
O               0.99492             1.10081             2.32435
O               2.42619            -1.01160             1.00936
O               1.23979             3.79908             1.20857
O               2.38546             1.47192            -0.15597
O               3.81443            -0.69054            -1.61668
Nb             -2.33214             0.27764             0.75745
Nb             -0.63155            -2.18618            -0.67931
Nb             -0.69149             0.89575            -2.06805
Nb              0.82476            -0.89388             2.05075
Nb              0.79214             2.15631             0.67566
Nb              2.19871            -0.39900            -0.94075
H              -1.71839             2.75859             0.63599
H              -1.02387             0.62577             2.92987
27
[H2Nb6O19}^(6-)-(Entry 4), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.91805             0.02506             1.60125
O              -2.43309            -1.42671            -0.41017
O              -1.20086            -2.95135            -2.65226
O              -2.41364             1.45436            -0.41239
O              -1.17445             0.00506            -2.42167
O              -1.33466            -1.42855             2.15965
O              -1.16799             2.96075            -2.65633
O              -0.07691            -2.73367             0.09060
O              -1.31465             1.45102             2.15269
O              -0.04860             0.00023             0.06688
O               1.21389            -1.40470            -2.02997
O              -0.03975             2.73545             0.08415
O               1.25975            -2.92391             2.69492
O               1.23181             1.38623            -2.03266
O               1.01352            -0.00337             2.55917
O               2.39478            -1.38709             0.47232
O               1.29864             2.91432             2.68864
O               2.41442             1.35571             0.47137
O               3.80940            -0.02506            -1.77557
Nb             -2.31922             0.01361             0.81633
Nb             -0.67605            -1.69017            -1.50856
Nb             -0.65607             1.69550            -1.51118
Nb              0.80423            -1.66969             1.51082
Nb              0.82612             1.66333             1.50782
Nb              2.19835            -0.01391            -1.02967
H              -1.67557             2.26446             1.78703
H              -1.70490            -2.24047             1.80012
27
[H2Nb6O19}^(6-)-(Entry 5), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.25267            -0.00334             0.30336
O              -2.09471             2.08317             0.04600
O               0.11783             4.19268             0.00358
O              -1.91270            -0.00108             2.01165
O               0.01461             1.95901             1.90683
O              -2.15054            -0.00285            -1.73609
O               0.23488             0.00282             4.10732
O              -0.21560             1.96474            -1.88416
O              -2.09133            -2.08681             0.04827
O              -0.02781            -0.00029             0.01013
O               2.03486             1.99760            -0.11714
O               0.01824            -1.95764             1.90913
O              -0.34576            -0.00252            -4.09136
O               2.05349             0.00248             1.79820
O              -0.21195            -1.96707            -1.88256
O               1.79036             0.00084            -2.04342
O               0.12544            -4.19220             0.00669
O               2.03817            -1.99401            -0.11545
O               4.19408             0.00330            -0.29919
Nb             -2.48143            -0.00168             0.20452
Nb              0.16959             2.41223             0.00579
Nb              0.16505             0.00087             2.32412
Nb             -0.20629            -0.00119            -2.31161
Nb              0.17333            -2.41168             0.00773
Nb              2.42135             0.00178            -0.18320
H              -2.22703            -2.23747            -0.89666
H              -2.22997             2.23326            -0.89908
27
[H2Nb6O19}^(6-)-(Entry 6), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.26337             0.00039             0.00037
O              -2.08704             2.09250             0.00067
O               0.11532             4.18999             0.23386
O              -2.03359            -0.06361             1.87257
O              -0.09473             1.86764             1.99742
O              -2.03315             0.06378            -1.87256
O              -0.04897            -0.21084             4.10310
O              -0.10417             2.05824            -1.80302
O              -2.08729            -2.09242            -0.00118
O              -0.02358            -0.00026             0.00001
O               2.03787             1.99369             0.09359
O              -0.10524            -2.05835             1.80337
O              -0.04991             0.21103            -4.10303
O               1.92784            -0.08975             1.92640
O              -0.09411            -1.86791            -1.99764
O               1.92777             0.08945            -1.92627
O               0.11470            -4.18979            -0.23322
O               2.03763            -1.99383            -0.09273
O               4.20141            -0.00045            -0.00098
Nb             -2.48861             0.00014             0.00065
Nb              0.16663             2.41076             0.15015
Nb             -0.01673            -0.13576             2.31995
Nb             -0.01854             0.13556            -2.31994
Nb              0.16630            -2.41053            -0.15003
Nb              2.42450            -0.00007            -0.00091
H              -2.13700            -2.29238             0.94071
H              -2.13734             2.29218            -0.94122
27
[H2Nb6O19}^(6-)-(Entry 7), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               3.84558            -0.10602             1.74817
O               2.40214            -1.39056            -0.45605
O               1.20322            -2.92053            -2.69038
O               1.22512            -1.30764             2.13993
O               0.01070            -2.70236             0.01678
O               2.43410             1.43424            -0.32974
O              -1.17837            -2.89623             2.72642
O               1.15385             0.04663            -2.47643
O               1.24948             1.53154             2.05964
O              -0.00038             0.02299            -0.00040
O              -1.21178            -1.34496            -2.12343
O              -1.15294             0.06846             2.47631
O               1.36743             2.95792            -2.60460
O              -2.38996            -1.40415             0.47480
O              -0.01240             2.76798            -0.01721
O              -1.26377             1.49282            -2.08063
O              -1.39627             2.97943             2.56712
O              -2.44720             1.41717             0.31155
O              -3.84307            -0.16197            -1.74711
Nb              2.24029            -0.12575             0.97301
Nb              0.68001            -1.66237            -1.53803
Nb             -0.66471            -1.64852             1.55847
Nb              0.87499             1.68960            -1.44546
Nb             -0.89119             1.70056             1.42498
Nb             -2.23799            -0.15759            -0.97115
H               1.59871             2.26148             1.51871
H              -1.62023             2.22756            -1.55118
27
[H2Nb6O19}^(6-)-(Entry 8), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.02705             2.89395            -0.51479
O              -2.91085             0.00122             0.00037
O              -3.02841            -2.89103             0.51682
O              -1.37099             1.08165            -2.11024
O              -1.38930            -1.70303            -1.64379
O              -1.38645             1.70425             1.64365
O              -0.00165            -0.70203            -4.04552
O              -1.37179            -1.07932             2.11138
O               0.00121             2.85922            -0.37472
O               0.00241            -0.00154             0.00041
O              -0.00188            -2.86013             0.37513
O               1.37245             1.07970            -2.11211
O               0.00158             0.70246             4.04537
O               1.38701            -1.70484            -1.64478
O               1.38939             1.70370             1.64365
O               1.37225            -1.08161             2.11239
O               3.02793             2.89108            -0.51696
O               2.91152            -0.00143            -0.00027
O               3.02409            -2.89411             0.51447
Nb             -1.81853             1.60657            -0.30324
Nb             -1.81896            -1.60453             0.30474
Nb             -0.00088            -0.42471            -2.28290
Nb              0.00212             0.42403             2.28294
Nb              1.81889             1.60411            -0.30514
Nb              1.81706            -1.60505             0.30349
H               0.00193             3.14447             0.54615
H              -0.00111            -3.14696            -0.54520
27
[H2Nb6O19}^(6-)-(Entry 9), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -3.02705             2.89395            -0.51479
O              -2.91085             0.00122             0.00037
O              -3.02841            -2.89103             0.51682
O              -1.37099             1.08165            -2.11024
O              -1.38930            -1.70303            -1.64379
O              -1.38645             1.70425             1.64365
O              -0.00165            -0.70203            -4.04552
O              -1.37179            -1.07932             2.11138
O               0.00121             2.85922            -0.37472
O               0.00241            -0.00154             0.00041
O              -0.00188            -2.86013             0.37513
O               1.37245             1.07970            -2.11211
O               0.00158             0.70246             4.04537
O               1.38701            -1.70484            -1.64478
O               1.38939             1.70370             1.64365
O               1.37225            -1.08161             2.11239
O               3.02793             2.89108            -0.51696
O               2.91152            -0.00143            -0.00027
O               3.02409            -2.89411             0.51447
Nb             -1.81853             1.60657            -0.30324
Nb             -1.81896            -1.60453             0.30474
Nb             -0.00088            -0.42471            -2.28290
Nb              0.00212             0.42403             2.28294
Nb              1.81889             1.60411            -0.30514
Nb              1.81706            -1.60505             0.30349
H               0.00193             3.14447             0.54615
H              -0.00111            -3.14696            -0.54520
25
[Nb6O19]^8-, PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               2.58174             0.15358            -3.29561
O              -0.26875             0.67464            -2.67596
O              -3.16666             1.28535            -2.42307
O               0.77405            -1.78665            -1.97009
O              -1.91101            -1.26245            -1.56208
O               1.64680             1.94192            -1.10693
O              -0.91028            -3.98899            -0.91636
O              -1.05261             2.46473            -0.70606
O               2.69441            -0.53088            -0.40759
O               0.00000             0.00000             0.00000
O              -2.69441             0.53088             0.40759
O               1.05261            -2.46473             0.70606
O               0.91028             3.98899             0.91636
O              -1.64680            -1.94192             1.10693
O               1.91101             1.26245             1.56208
O              -0.77405             1.78665             1.97009
O               3.16666            -1.28535             2.42307
O               0.26875            -0.67464             2.67596
O              -2.58174            -0.15358             3.29561
Nb              1.46944             0.09053            -1.86993
Nb             -1.79929             0.72767            -1.37714
Nb             -0.52126            -2.26687            -0.51811
Nb              0.52126             2.26687             0.51811
Nb              1.79929            -0.72767             1.37714
Nb             -1.46944            -0.09053             1.86993
25
[Nb6O19]^8-, X-ray structure
Nb             -1.30236            -1.76501            -0.97505
Nb              0.95090            -1.52416             1.57701
Nb             -1.92324             0.49759             1.38286
Nb             -0.86218             1.51597            -1.60362
Nb              1.82608            -0.49634            -1.44909
Nb              1.35075             1.74424             0.94475
O              -2.26735            -3.07923            -1.67208
O               1.56854            -2.68328             2.76688
O              -3.23177             0.84460             2.53514
O              -1.52608             2.68338            -2.76661
O               3.16196            -0.87760            -2.54938
O               2.22790             3.07107             1.74528
O              -0.32541            -2.65189             0.54174
O              -2.54770            -1.05874             0.45469
O              -1.77584            -0.18198            -2.04103
O               0.44483            -1.85631            -1.97640
O              -0.80449            -0.83763             2.60703
O              -2.23659             1.69746            -0.08578
O               0.77285             0.84461            -2.50922
O               2.24185            -1.64872             0.12347
O               1.72974             0.20335             2.14623
O               0.31981             2.69216            -0.45521
O              -0.49759             1.91950             2.07321
O               2.56089             1.03732            -0.38716
O              -0.02024             0.02400             0.08026
38
[Ti2Nb8O28]^8-, B3LYP/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.21803            -0.01400             1.72348
Nb              1.64028             2.44969             0.01634
Nb             -3.21870            -0.01470            -1.72298
Nb             -1.64039             2.45012            -0.01833
Nb             -3.21840             0.01474             1.72409
Nb              3.21883             0.01418            -1.72378
Nb              1.64069            -2.44972            -0.01833
Nb             -1.64062            -2.44967             0.01925
Ti              0.00241             0.00071             1.62685
Ti             -0.00289            -0.00151            -1.62700
O               1.39751             0.00061             0.00426
O              -1.39741            -0.00125            -0.00380
O              -1.71986            -4.23243             0.03263
O              -4.47159             0.01914             2.99463
O               4.47248            -0.01796             2.99322
O               1.44584             0.00547            -2.73503
O               1.72106             4.23229             0.04057
O               4.47200             0.01863            -2.99442
O               1.44408            -0.00573             2.74020
O              -1.44582             0.00461             2.73579
O              -4.47252            -0.01917            -2.99323
O              -0.00391             1.99589             1.27081
O               2.87543             1.98024            -1.42218
O              -1.72014             4.23273            -0.03737
O               1.72123            -4.23236            -0.03418
O              -1.44444            -0.00477            -2.74007
O               0.00328             1.99691            -1.27101
O               4.22719             0.00026             0.00047
O              -2.87990            -1.96239             1.43776
O               0.00156            -1.99675             1.27063
O              -2.87461             1.97937             1.42163
O               2.87665             1.96100             1.43910
O               2.88016            -1.96175            -1.43748
O              -2.87786             1.96136            -1.43918
O              -0.00072            -1.99620            -1.27170
O              -4.22737            -0.00031            -0.00021
O               2.87293            -1.97924             1.42351
O              -2.87247            -1.97930            -1.42362
38
[Ti2Nb8O28]^8-, BP86/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.21794            -0.01437             1.72604
Nb              1.63886             2.45289             0.01653
Nb             -3.21838            -0.01485            -1.72544
Nb             -1.63898             2.45329            -0.01839
Nb             -3.21775             0.01489             1.72666
Nb              3.21815             0.01442            -1.72636
Nb              1.63919            -2.45283            -0.01867
Nb             -1.63912            -2.45299             0.01923
Ti              0.00229             0.00072             1.62237
Ti             -0.00277            -0.00128            -1.62214
O               1.39933             0.00048             0.00343
O              -1.39952            -0.00098            -0.00319
O              -1.72277            -4.25074             0.03422
O              -4.48428             0.01932             3.00620
O               4.48575            -0.01849             3.00463
O               1.45006             0.00584            -2.74873
O               1.72385             4.25049             0.04144
O               4.48456             0.01899            -3.00602
O               1.44922            -0.00611             2.75334
O              -1.45011             0.00488             2.74976
O              -4.48561            -0.01926            -3.00456
O              -0.00426             2.00197             1.28399
O               2.88459             1.99147            -1.42736
O              -1.72271             4.25093            -0.03884
O               1.72359            -4.25047            -0.03594
O              -1.44972            -0.00494            -2.75297
O               0.00385             2.00300            -1.28429
O               4.24023             0.00018             0.00023
O              -2.88911            -1.97244             1.44345
O               0.00232            -2.00273             1.28368
O              -2.88356             1.99069             1.42705
O               2.88640             1.97109             1.44445
O               2.88949            -1.97197            -1.44338
O              -2.88776             1.97176            -1.44432
O              -0.00169            -2.00255            -1.28499
O              -4.24048            -0.00014             0.00015
O               2.88241            -1.99053             1.42828
O              -2.88229            -1.99054            -1.42831
38
[Ti2Nb8O28]^8-, CAM-B3LYP/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.20189            -0.01358             1.71097
Nb              1.63045             2.42796             0.01571
Nb             -3.20220            -0.01374            -1.71003
Nb             -1.63078             2.42829            -0.01717
Nb             -3.20076             0.01373             1.71232
Nb              3.20110             0.01380            -1.71195
Nb              1.63092            -2.42787            -0.01713
Nb             -1.63067            -2.42814             0.01720
Ti              0.00219             0.00050             1.62513
Ti             -0.00261            -0.00092            -1.62518
O               1.39775             0.00074             0.00308
O              -1.39811            -0.00068            -0.00331
O              -1.70503            -4.19586             0.03049
O              -4.44071             0.01726             2.97450
O               4.44305            -0.01702             2.97233
O               1.43449             0.00485            -2.71903
O               1.70557             4.19556             0.03940
O               4.44110             0.01770            -2.97416
O               1.43392            -0.00557             2.72231
O              -1.43443             0.00373             2.71966
O              -4.44299            -0.01748            -2.97171
O              -0.00373             1.97558             1.25976
O               2.85622             1.96621            -1.41648
O              -1.70456             4.19588            -0.03647
O               1.70623            -4.19546            -0.03296
O              -1.43439            -0.00404            -2.72215
O               0.00308             1.97681            -1.26008
O               4.20353             0.00031            -0.00013
O              -2.85989            -1.94896             1.43055
O               0.00226            -1.97660             1.25944
O              -2.85546             1.96490             1.41631
O               2.85781             1.94734             1.43176
O               2.86039            -1.94815            -1.43076
O              -2.85952             1.94839            -1.43140
O              -0.00155            -1.97630            -1.26074
O              -4.20399            -0.00034             0.00059
O               2.85496            -1.96506             1.41706
O              -2.85462            -1.96490            -1.41731
38
[Ti2Nb8O28]^8-, lc-wPBE/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.18376            -0.02034             1.69397
Nb              1.62095             2.40626             0.02339
Nb             -3.18332            -0.02033            -1.69393
Nb             -1.62112             2.40591            -0.02388
Nb             -3.18210             0.02025             1.69537
Nb              3.18208             0.02014            -1.69530
Nb              1.62079            -2.40613            -0.02376
Nb             -1.62098            -2.40600             0.02421
Ti              0.00193             0.00074             1.63044
Ti             -0.00141            -0.00034            -1.63042
O               1.40614             0.00008             0.00117
O              -1.40663             0.00016            -0.00195
O              -1.67452            -4.15976             0.05297
O              -4.40896             0.02538             2.95030
O               4.41072            -0.02551             2.94889
O               1.42391             0.00787            -2.71789
O               1.67472             4.15995             0.05641
O               4.40910             0.02527            -2.95002
O               1.42416            -0.00821             2.71920
O              -1.42370             0.00724             2.71758
O              -4.41059            -0.02539            -2.94865
O              -0.00472             1.96118             1.26032
O               2.84455             1.96765            -1.41177
O              -1.67473             4.15967            -0.05528
O               1.67361            -4.15986            -0.05428
O              -1.42402            -0.00686            -2.71914
O               0.00472             1.96188            -1.25949
O               4.19739            -0.00010            -0.00035
O              -2.84919            -1.94108             1.43270
O               0.00426            -1.96157             1.25951
O              -2.84417             1.96731             1.41222
O               2.84808             1.94005             1.43299
O               2.84855            -1.94076            -1.43282
O              -2.84897             1.94097            -1.43282
O              -0.00452            -1.96101            -1.26021
O              -4.19728             0.00003             0.00042
O               2.84410            -1.96734             1.41199
O              -2.84379            -1.96704            -1.41245
38
[Ti2Nb8O28]^8-, M06L/cc-pvtz(H-Ar),lanl2dz(K-)
Nb             -3.21459             0.01751             1.72367
Nb             -1.63904            -2.45417             0.02021
Nb              3.21499             0.01775            -1.72345
Nb              1.63887            -2.45430            -0.02188
Nb              3.21514            -0.01833             1.72372
Nb             -3.21540            -0.01761            -1.72348
Nb             -1.63959             2.45409            -0.02307
Nb              1.63979             2.45423             0.02389
Ti             -0.00254            -0.00085             1.62605
Ti              0.00299             0.00203            -1.62585
O              -1.39874             0.00019             0.00382
O               1.39856             0.00070            -0.00347
O               1.70654             4.23956             0.04086
O               4.47107            -0.02339             2.99449
O              -4.47127             0.02256             2.99410
O              -1.44901            -0.00755            -2.74250
O              -1.70629            -4.23932             0.04719
O              -4.47115            -0.02313            -2.99448
O              -1.44699             0.00773             2.74822
O               1.44914            -0.00541             2.74323
O               4.47116             0.02278            -2.99432
O               0.00371            -1.99556             1.28395
O              -2.87534            -1.98823            -1.42338
O               1.70508            -4.23947            -0.04430
O              -1.70686             4.23934            -0.04224
O               1.44729             0.00569            -2.74816
O              -0.00361            -1.99707            -1.28290
O              -4.23081            -0.00010             0.00076
O               2.88217             1.96596             1.44206
O              -0.00070             1.99729             1.28257
O               2.87419            -1.98741             1.42373
O              -2.87718            -1.96407             1.44440
O              -2.88176             1.96530            -1.44250
O               2.87830            -1.96492            -1.44394
O               0.00042             1.99624            -1.28457
O               4.23073            -0.00010            -0.00060
O              -2.87170             1.98707             1.42535
O               2.87094             1.98635            -1.42589
38
[Ti2Nb8O28]^8-, M06/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.20489             0.01361            -1.71025
Nb              1.63114            -2.43450            -0.01712
Nb             -3.20442             0.01387             1.71040
Nb             -1.63146            -2.43451             0.01696
Nb             -3.20395            -0.01361            -1.71141
Nb              3.20343            -0.01395             1.71164
Nb              1.63143             2.43461             0.01681
Nb             -1.63113             2.43453            -0.01729
Ti              0.00166            -0.00051            -1.62625
Ti             -0.00145             0.00035             1.62624
O               1.39161            -0.00054            -0.00120
O              -1.39182            -0.00029             0.00179
O              -1.70996             4.20489            -0.03505
O              -4.44591            -0.01697            -2.97418
O               4.44733             0.01720            -2.97263
O               1.43812            -0.00495             2.73414
O               1.70996            -4.20484            -0.03611
O               4.44541            -0.01751             2.97438
O               1.43830             0.00536            -2.73536
O              -1.43818            -0.00448            -2.73343
O              -4.44669             0.01744             2.97301
O              -0.00307            -1.99349            -1.27499
O               2.86484            -1.97603             1.41991
O              -1.71077            -4.20483             0.03585
O               1.71087             4.20491             0.03552
O              -1.43813             0.00483             2.73556
O               0.00281            -1.99378             1.27424
O               4.22262            -0.00009             0.00014
O              -2.86880             1.95868            -1.43464
O               0.00251             1.99366            -1.27433
O              -2.86505            -1.97557            -1.42020
O               2.86808            -1.95832            -1.43563
O               2.86858             1.95805             1.43466
O              -2.86836            -1.95831             1.43521
O              -0.00226             1.99320             1.27478
O              -4.22267             0.00029            -0.00010
O               2.86451             1.97585            -1.42060
O              -2.86411             1.97580             1.42066
38
[Ti2Nb8O28]^8-, PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.18889            -0.01505             1.70741
Nb              1.62573             2.42389             0.01726
Nb             -3.18911            -0.01514            -1.70645
Nb             -1.62596             2.42423            -0.01872
Nb             -3.18790             0.01531             1.70833
Nb              3.18822             0.01522            -1.70794
Nb              1.62637            -2.42380            -0.01902
Nb             -1.62624            -2.42407             0.01910
Ti              0.00197             0.00035             1.61325
Ti             -0.00236            -0.00103            -1.61330
O               1.39128             0.00059             0.00263
O              -1.39175            -0.00072            -0.00280
O              -1.70389            -4.19335             0.03463
O              -4.43123             0.01922             2.97044
O               4.43332            -0.01877             2.96875
O               1.43303             0.00581            -2.71934
O               1.70377             4.19304             0.04322
O               4.43156             0.01951            -2.97012
O               1.43255            -0.00660             2.72229
O              -1.43301             0.00455             2.71992
O              -4.43321            -0.01911            -2.96810
O              -0.00405             1.97384             1.26545
O               2.85256             1.96985            -1.41438
O              -1.70252             4.19340            -0.04051
O               1.70465            -4.19295            -0.03721
O              -1.43305            -0.00507            -2.72216
O               0.00354             1.97498            -1.26588
O               4.19680             0.00035             0.00000
O              -2.85684            -1.95021             1.43014
O               0.00261            -1.97505             1.26515
O              -2.85167             1.96868             1.41425
O               2.85439             1.94854             1.43116
O               2.85733            -1.94953            -1.43038
O              -2.85605             1.94967            -1.43075
O              -0.00200            -1.97475            -1.26646
O              -4.19721            -0.00011             0.00054
O               2.85121            -1.96862             1.41476
O              -2.85109            -1.96841            -1.41496
38
[Ti2Nb8O28]^8-, PW91/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.21446            -0.01484             1.72295
Nb              1.63609             2.44817             0.01766
Nb             -3.21471            -0.01481            -1.72274
Nb             -1.63610             2.44854            -0.01778
Nb             -3.21356             0.01468             1.72346
Nb              3.21367             0.01485            -1.72347
Nb              1.63620            -2.44809            -0.01802
Nb             -1.63601            -2.44848             0.01776
Ti              0.00238             0.00037             1.62305
Ti             -0.00258            -0.00040            -1.62293
O               1.40078             0.00018             0.00198
O              -1.40042             0.00010            -0.00204
O              -1.71843            -4.24370             0.03926
O              -4.47836             0.01851             3.00123
O               4.47999            -0.01912             3.00008
O               1.44822             0.00645            -2.74758
O               1.71868             4.24335             0.04025
O               4.47858             0.01922            -3.00112
O               1.44832            -0.00642             2.75143
O              -1.44812             0.00511             2.74829
O              -4.48013            -0.01880            -3.00001
O              -0.00383             1.99764             1.28443
O               2.88063             1.98930            -1.42536
O              -1.71923             4.24369            -0.03929
O               1.71846            -4.24330            -0.04032
O              -1.44843            -0.00509            -2.75129
O               0.00369             1.99873            -1.28337
O               4.23637             0.00007             0.00008
O              -2.88475            -1.96978             1.44110
O               0.00271            -1.99829             1.28320
O              -2.88023             1.98863             1.42597
O               2.88350             1.96889             1.44310
O               2.88486            -1.96917            -1.44175
O              -2.88393             1.96936            -1.44233
O              -0.00235            -1.99775            -1.28460
O              -4.23676            -0.00020            -0.00008
O               2.87953            -1.98901             1.42674
O              -2.87900            -1.98871            -1.42736
38
[Ti2Nb8O28]^8-, wB97XD/cc-pvtz(H-Ar),lanl2dz(K-)
Nb              3.20466            -0.01498             1.71051
Nb              1.63204             2.43385             0.01647
Nb             -3.20546            -0.01572            -1.70953
Nb             -1.63224             2.43401            -0.01864
Nb             -3.20332             0.01592             1.71286
Nb              3.20419             0.01506            -1.71223
Nb              1.63247            -2.43360            -0.01771
Nb             -1.63244            -2.43393             0.01838
Ti              0.00379             0.00085             1.62839
Ti             -0.00416            -0.00154            -1.62906
O               1.39039             0.00027             0.00597
O              -1.39062            -0.00051            -0.00528
O              -1.70521            -4.19822             0.03186
O              -4.44060             0.01880             2.97153
O               4.44299            -0.01805             2.96862
O               1.43576             0.00485            -2.72498
O               1.70577             4.19803             0.03933
O               4.44138             0.01857            -2.97101
O               1.43437            -0.00555             2.73072
O              -1.43565             0.00337             2.72561
O              -4.44348            -0.01877            -2.96786
O              -0.00392             1.98333             1.26838
O               2.85939             1.96923            -1.41670
O              -1.70452             4.19820            -0.03679
O               1.70610            -4.19778            -0.03385
O              -1.43483            -0.00368            -2.73056
O               0.00347             1.98493            -1.26828
O               4.21051             0.00022            -0.00007
O              -2.86310            -1.95210             1.43027
O               0.00224            -1.98477             1.26763
O              -2.85857             1.96822             1.41665
O               2.86015             1.95049             1.43249
O               2.86321            -1.95126            -1.43078
O              -2.86179             1.95157            -1.43228
O              -0.00180            -1.98384            -1.26930
O              -4.21072            -0.00024             0.00047
O               2.85758            -1.96848             1.41827
O              -2.85700            -1.96815            -1.41883
38
[Ti2Nb8O28]^8-, X-ray structure
Nb         4.75700       19.12200        7.32200
Nb         4.71000       15.82500        6.84700
Nb         5.49400       13.63100       11.97000
Nb         3.64300       13.94600        9.19500
Nb         2.56700       15.38800       12.00800
Nb         7.67600       17.32600        7.21800
Nb         6.63000       18.74800       10.05700
Nb         5.50500       16.92200       12.40600
Ti         3.69300       17.23900        9.66400
Ti         6.54100       15.50500        9.58700
O          5.58100       17.19400        8.59000
O          4.64100       15.56000       10.66500
O          6.24400       18.02200       13.55700
O          1.08500       15.26000       12.93700
O          4.17600       20.53900        6.47300
O          7.93000       15.78200        8.46600
O          3.98800       14.70900        5.68100
O          9.12200       17.42500        6.23900
O          3.27000       18.66200        8.62100
O          2.27300       16.94200       10.75100
O          6.11900       12.27500       12.88200
O          3.25200       15.80700        8.33500
O          6.49900       16.08900        6.16600
O          2.97400       12.88200        7.97900
O          7.32300       19.80700       11.27000
O          6.95000       14.10500       10.65700
O          5.42700       14.49200        8.26000
O          6.54700       18.80800        6.55500
O          3.69800       16.64600       13.06600
O          4.81600       18.24400       10.96800
O          2.18300       14.22300       10.43100
O          4.08900       17.56800        6.24400
O          8.08200       18.47400        8.80600
O          4.61500       12.77400       10.39000
O          7.00000       16.92100       10.92000
O          3.68400       13.91900       12.72100
O          5.67000       19.96700        8.89800
O          6.14900       15.19300       13.01500
38
[TiNb9O28]^7-, PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -4.56260             0.01162            -2.84063
O              -4.24399             0.00075             0.08613
O              -2.85441             1.93739            -1.37720
O              -4.40964            -0.01226             3.06717
O              -1.71043             4.18436             0.06143
O              -2.86785             1.94736             1.47117
O              -2.85568            -1.92367            -1.38822
O              -1.50366             0.00613            -2.76594
O              -2.86823            -1.96052             1.45878
O              -1.39192            -0.00011             0.01920
O              -0.00146             1.98057            -1.25539
O              -1.42787            -0.00671             2.75233
O              -1.71054            -4.18399             0.00831
O               0.00247             1.96707             1.27770
O               1.71065             4.18404             0.00899
O               0.00104            -1.97941            -1.25867
O               1.50317            -0.00171            -2.76568
O              -0.00212            -1.96879             1.27467
O               1.39155            -0.00094             0.01869
O               2.85665             1.92466            -1.38707
O               1.42813             0.00178             2.75220
O               2.86680             1.95945             1.46000
O               2.85300            -1.93633            -1.37924
O               1.71055            -4.18405             0.05997
O               4.56247            -0.01225            -2.84077
O               2.86995            -1.94834             1.46920
O               4.24398            -0.00040             0.08595
O               4.40932             0.01194             3.06766
Nb             -0.00019            -0.00067            -1.68545
Ti             -0.00015             0.00272             1.64517
Nb             -3.30259             0.00821            -1.61166
Nb             -3.19578            -0.00883             1.79369
Nb             -1.64881             2.42457             0.06393
Nb             -1.64835            -2.42458             0.04415
Nb              1.64902             2.42464             0.04269
Nb              1.64855            -2.42420             0.06484
Nb              3.30269            -0.00929            -1.61157
Nb              3.19566             0.00915             1.79404
38
[TiNb9O28]^7-, X-ray structure
O              -4.43844             0.04043            -2.91411
O              -4.21701             0.01771             0.02659
O              -2.80867             1.93035            -1.38154
O              -4.50840             0.01889             2.96117
O              -1.67942             4.16123             0.06106
O              -2.84592             1.92389             1.45162
O              -2.82711            -1.91403            -1.36543
O              -1.42813            -0.01067            -2.72332
O              -2.87384            -1.91760             1.44674
O              -1.39881             0.00473             0.04967
O               0.02124             1.96033            -1.21925
O              -1.50901             0.00500             2.81595
O              -1.71559            -4.15950             0.03890
O              -0.00794             1.97263             1.31060
O               1.70341             4.16845             0.02334
O               0.01642            -1.97132            -1.20130
O               1.51636            -0.02623            -2.69311
O              -0.03278            -1.95783             1.33018
O               1.39362            -0.00947             0.06125
O               2.86705             1.92256            -1.37120
O               1.43005             0.01315             2.82736
O               2.80912             1.93619             1.44540
O               2.85742            -1.94622            -1.30456
O               1.64062            -4.16242             0.07423
O               4.54402            -0.07148            -2.82837
O               2.81608            -1.93832             1.51939
O               4.21341            -0.00407             0.07386
O               4.46805             0.08968             2.96733
Nb              0.02932            -0.02191            -1.65119
Ti             -0.03001             0.01796             1.74985
Nb             -3.20798             0.01332            -1.65647
Nb             -3.25021            -0.00063             1.72971
Nb             -1.63382             2.39236             0.04565
Nb             -1.64690            -2.39666             0.04296
Nb              1.63183             2.40236             0.03090
Nb              1.62090            -2.39637             0.09177
Nb              3.26078            -0.03444            -1.61923
Nb              3.21105             0.01749             1.75771
25
[Ta6O19]^8-; PBE0/cc-pvtz(H-Ar), lanl2dz(K-)
Ta             -0.16630             0.61786            -2.27541
Ta             -0.38926            -2.25926            -0.58368
Ta              0.16630            -0.61787             2.27541
Ta              0.38926             2.25926             0.58368
Ta              2.32868            -0.33405            -0.26016
Ta             -2.32868             0.33406             0.26016
O               0.00000             0.00000             0.00000
O              -0.45448            -1.34712            -2.35076
O              -0.29365             1.08792            -4.01585
O              -0.68685            -3.98580            -1.02995
O              -0.18179            -2.36718             1.39018
O               0.45448             1.34712             2.35076
O               0.29365            -1.08792             4.01585
O               0.18179             2.36718            -1.39018
O               0.68685             3.98580             1.02995
O               1.77918             0.24176            -2.08360
O               4.10768            -0.58514            -0.45810
O               2.05189            -0.78704             1.65800
O              -4.10768             0.58514             0.45810
O               1.59326            -2.12870            -0.70469
O               2.23384             1.58036             0.27279
O              -1.59326             2.12871             0.70469
O              -2.23384            -1.58036            -0.27279
O              -2.05189             0.78704            -1.65800
O              -1.77918            -0.24176             2.08360
38
[Ta10O28]^(6-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Ta              0.00139             0.00017             1.70382
Ta             -3.28894            -0.00036             1.69918
Ta              3.29126             0.00068             1.69751
Ta             -1.66201             2.41547            -0.00004
Ta              1.66102             2.41435            -0.00055
O              -1.35757            -0.00204             0.00020
O              -0.00091             1.96046             1.25526
O               0.00131            -1.96125             1.25421
O              -2.84845             1.91045             1.41372
O              -2.85035             1.91049            -1.41156
O               2.84915             1.91106             1.41274
O               2.84847             1.91221            -1.41387
O               4.24424             0.00105            -0.00148
O              -1.50413            -0.00069             2.76995
O               1.50711            -0.00106             2.76964
O              -1.71716             4.16597            -0.00136
O               1.71592             4.16497             0.00323
O              -4.53686            -0.00063             2.92694
O               4.54100             0.00108             2.92355
Ta             -0.00139            -0.00017            -1.70382
Ta              3.28894             0.00036            -1.69918
Ta             -3.29126            -0.00068            -1.69751
Ta              1.66201            -2.41547             0.00003
Ta             -1.66102            -2.41435             0.00056
O               1.35757             0.00204            -0.00020
O               0.00091            -1.96046            -1.25526
O              -0.00131             1.96125            -1.25421
O               2.84845            -1.91045            -1.41372
O               2.85035            -1.91049             1.41156
O              -2.84915            -1.91106            -1.41274
O              -2.84847            -1.91221             1.41387
O              -4.24424            -0.00105             0.00148
O               1.50413             0.00069            -2.76995
O              -1.50711             0.00106            -2.76964
O               1.71716            -4.16597             0.00136
O              -1.71592            -4.16497            -0.00323
O               4.53686             0.00063            -2.92694
O              -4.54100            -0.00108            -2.92355
38
[V10O28]^(6-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
V               3.05622             0.00000             1.51236
V               1.53073             2.20076             0.00000
V               0.00000             0.00000             1.63846
V               1.53073            -2.20076             0.00000
V               3.05622             0.00000            -1.51236
O               4.13962             0.00000             2.68318
O               2.66593             1.78173             1.31960
O               1.33981             0.00000             2.63281
O               2.66593            -1.78173             1.31960
O               4.03484             0.00000             0.00000
O               1.33161             0.00000             0.00000
O               0.00000             1.83871            -1.21123
O               0.00000             1.83871             1.21123
O               2.66593             1.78173            -1.31960
O               2.66593            -1.78173            -1.31960
O               1.55441             3.79882             0.00000
O              -1.33981             0.00000             2.63281
O               1.55441            -3.79882             0.00000
O               4.13962             0.00000            -2.68318
V               0.00000             0.00000            -1.63846
O              -1.33981             0.00000            -2.63281
V              -3.05622             0.00000            -1.51236
O              -4.13962             0.00000            -2.68318
O              -2.66593            -1.78173            -1.31960
V              -1.53073            -2.20076             0.00000
O              -1.33161             0.00000             0.00000
O              -2.66593             1.78173            -1.31960
V              -1.53073             2.20076             0.00000
V              -3.05622             0.00000             1.51236
O              -4.03484             0.00000             0.00000
O              -2.66593            -1.78173             1.31960
O               0.00000            -1.83871             1.21123
O              -2.66593             1.78173             1.31960
O              -1.55441             3.79882             0.00000
O              -4.13962             0.00000             2.68318
O               0.00000            -1.83871            -1.21123
O              -1.55441            -3.79882             0.00000
O               1.33981             0.00000            -2.63281
9
[V2O7]^(4-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
V               0.00000             1.67034             0.04010
O               0.00000             0.00000             0.78384
V               0.00000            -1.67034             0.04010
O              -0.63119            -2.73102             1.17142
O               1.57339            -2.09535            -0.33787
O              -0.94119            -1.67713            -1.34076
O               0.94119             1.67713            -1.34076
O              -1.57339             2.09535            -0.33787
O               0.63119             2.73102             1.17142
16
[V4O12]^(4-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
V               2.48942             0.00098            -0.00010
O               1.45902             1.30483            -0.69139
V              -0.00101             2.15682            -0.08392
O              -1.45843             1.30118            -0.69355
V              -2.48942            -0.00098             0.00010
O              -1.45902            -1.30483             0.69139
V               0.00101            -2.15682             0.08392
O               1.45843            -1.30118             0.69355
O               0.00252            -3.67327             0.66817
O               0.00132            -2.19926            -1.53818
O               3.42843             0.58819             1.18795
O               3.42708            -0.58688            -1.18898
O              -0.00252             3.67327            -0.66817
O              -0.00132             2.19926             1.53818
O              -3.42708             0.58688             1.18898
O              -3.42843            -0.58819            -1.18795
38
[V8Mo2O28]^(4-)_cis,PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
V              -1.52943             3.06015             0.26274
Mo              0.00000             1.61503            -2.13401
V              -1.63022             0.00000             0.18488
V               0.00000             1.50385             2.40366
V               1.52943             3.06015             0.26274
O              -2.67228             4.14536             0.25677
O              -1.36410             2.71185            -1.64749
O              -2.59784             1.35255             0.15928
O              -1.31302             2.66588             1.99319
O               0.00000             3.99834             0.17541
O               0.00000             1.31516             0.13660
O               1.22775             0.00000            -1.73213
O              -1.22775             0.00000            -1.73213
O               1.36410             2.71185            -1.64749
O               1.31302             2.66588             1.99319
O               0.00000             1.59808            -3.83381
O              -2.59784            -1.35255             0.15928
O               0.00000             1.49583             3.98033
O               2.67228             4.14536             0.25677
V               1.63022             0.00000             0.18488
O               2.59784            -1.35255             0.15928
V               1.52943            -3.06015             0.26274
O               2.67228            -4.14536             0.25677
O               1.31302            -2.66588             1.99319
V               0.00000            -1.50385             2.40366
O               0.00000            -1.31516             0.13660
O               1.36410            -2.71185            -1.64749
Mo              0.00000            -1.61503            -2.13401
V              -1.52943            -3.06015             0.26274
O               0.00000            -3.99834             0.17541
O              -1.31302            -2.66588             1.99319
O              -1.21477             0.00000             2.00081
O              -1.36410            -2.71185            -1.64749
O               0.00000            -1.59808            -3.83381
O              -2.67228            -4.14536             0.25677
O               1.21477             0.00000             2.00081
O               0.00000            -1.49583             3.98033
O               2.59784             1.35255             0.15928
38
[V8Mo2O28]^(4-)_trans,PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
V              -0.41222             3.03452             1.52871
V              -2.38919             1.28261             0.00000
V               0.00000             0.00000             1.63286
Mo              2.11318             1.82233             0.00000
V              -0.41222             3.03452            -1.52871
O              -0.51209             4.11450             2.67207
O              -2.09999             2.47308             1.31386
O              -0.14721             1.34397             2.60039
O               1.51611             2.87229             1.36193
O              -0.42087             3.97649             0.00000
O              -0.12811             1.31102             0.00000
O              -1.85271            -0.18405            -1.22158
O              -1.85271            -0.18405             1.22158
O              -2.09999             2.47308            -1.31386
O               1.51611             2.87229            -1.36193
O              -3.95688             1.09596             0.00000
O               0.14721            -1.34397             2.60039
O               3.80330             1.99007             0.00000
O              -0.51209             4.11450            -2.67207
V               0.00000             0.00000            -1.63286
O               0.14721            -1.34397            -2.60039
V               0.41222            -3.03452            -1.52871
O               0.51209            -4.11450            -2.67207
O               2.09999            -2.47308            -1.31386
V               2.38919            -1.28261             0.00000
O               0.12811            -1.31102             0.00000
O              -1.51611            -2.87229            -1.36193
Mo             -2.11318            -1.82233             0.00000
V               0.41222            -3.03452             1.52871
O               0.42087            -3.97649             0.00000
O               2.09999            -2.47308             1.31386
O               1.85271             0.18405             1.22158
O              -1.51611            -2.87229             1.36193
O              -3.80330            -1.99007             0.00000
O               0.51209            -4.11450             2.67207
O               1.85271             0.18405            -1.22158
O               3.95688            -1.09596             0.00000
O              -0.14721             1.34397            -2.60039
38
[V9MoO28]^(5-),PBE0_cc-pvtz(H-Ar),lanl2dz(K-)
V               3.14044            -0.12936             1.49567
V               1.71979             2.20895             0.08777
V               0.09987             0.10277             1.62911
V               1.52770            -2.19833            -0.06470
V               3.11854             0.00348            -1.53735
O               4.20946            -0.18564             2.66784
O               2.81894             1.71746             1.35127
O               1.37458             0.00005             2.66130
O               2.63622            -1.85205             1.31398
O               4.09069            -0.11251            -0.00197
O               1.35276             0.01180             0.04109
O               0.14952             1.92592            -1.21555
O               0.13936             1.91265             1.22400
O               2.80966             1.74999            -1.28893
O               2.66512            -1.80800            -1.32903
O               1.79718             3.79683             0.08086
O              -1.31321             0.13694             2.57287
O               1.43566            -3.78743            -0.06786
O               4.20069            -0.03666            -2.69368
V               0.04350             0.07730            -1.64708
O              -1.27434             0.15916            -2.64272
V              -3.01677             0.24766            -1.48147
O              -4.09298             0.29423            -2.64613
O              -2.70113            -1.60935            -1.37220
Mo             -1.62354            -2.13305             0.05090
O              -1.29343             0.13426            -0.03448
O              -2.52695             2.02826            -1.33127
V              -1.30463             2.38572            -0.12065
V              -2.93352             0.41081             1.56285
O              -3.94118             0.28119             0.00621
O              -2.75388            -1.60404             1.34442
O              -0.04208            -1.78842             1.21551
O              -2.51716             2.06740             1.29371
O              -1.23667             3.96889            -0.08698
O              -4.03094             0.44088             2.70632
O              -0.01714            -1.76987            -1.23346
O              -1.71178            -3.83782             0.01883
O               1.41118             0.02599            -2.60315
42
[W10O32]^(4-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
W               4.22144            -0.02463             0.01069
W               1.91463             2.31101             0.15419
W               1.87936            -0.15441             2.31053
W               1.86807            -2.31092            -0.15379
W               1.90302             0.15353            -2.31079
O               5.92879            -0.02227             0.00874
O               3.77770             1.84901             0.11942
O               3.77189            -0.11956             1.85971
O               3.77015            -1.86358            -0.12181
O               3.77519             0.12166            -1.85195
O               2.11086             3.99540             0.26532
O               1.87702             1.73384             1.97795
O               2.09231            -0.26511             3.99344
O               1.87802            -1.98032             1.73428
O               2.08617            -3.99318            -0.26697
O               1.87745            -1.73244            -1.98054
O               2.10463             0.26729            -3.99453
O               1.87601             1.97844            -1.73162
O               1.92921            -0.00668             0.00290
O              -0.00396            -0.15079             2.23357
O              -0.00806            -2.23384            -0.15107
W              -4.22144             0.02463            -0.01069
W              -1.91463            -2.31101            -0.15419
W              -1.87936             0.15441            -2.31053
W              -1.86807             2.31092             0.15379
W              -1.90302            -0.15352             2.31079
O              -5.92879             0.02227            -0.00874
O              -3.77770            -1.84901            -0.11942
O              -3.77189             0.11956            -1.85971
O              -3.77015             1.86358             0.12181
O              -3.77518            -0.12166             1.85194
O              -2.11086            -3.99540            -0.26532
O              -1.87702            -1.73384            -1.97795
O              -2.09231             0.26511            -3.99344
O              -1.87802             1.98032            -1.73428
O              -2.08616             3.99318             0.26697
O              -1.87745             1.73244             1.98054
O              -2.10463            -0.26729             3.99453
O              -1.87601            -1.97844             1.73162
O              -1.92921             0.00668            -0.00290
O               0.00396             0.15080            -2.23358
O               0.00806             2.23383             0.15108
53
[BW12O40]^(5-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
W               5.12149             6.05788             6.21145
W               4.62569             2.82051             5.72478
W               6.79558             8.05402             3.66088
W               5.77493             1.24805             2.64221
W               7.84037             6.62409             0.86354
W               8.83176             2.40150             3.18176
W               7.68621             3.96432             6.27103
W               7.29460             3.05706             0.32295
W               4.47201             5.36427             0.26092
W               3.42903             6.78549             3.06377
W               9.36527             5.96692             3.72707
W               2.94546             3.54791             2.57014
B               6.18308             4.65821             3.20837
O               8.47467             7.36735            -0.53323
O               9.44162             6.52000             1.89698
O               3.09071             4.13889             0.76057
O               3.97217             5.68238            -1.33746
O               1.47085             2.70105             2.45179
O              10.98223             6.28491             4.16307
O               5.25028            -0.37077             2.54363
O               3.71962             1.73058             6.67153
O               7.74965             2.60061            -1.25499
O              10.26625             1.51590             3.43431
O               6.76786             9.71031             4.06259
O               6.22716             7.29665             5.30334
O               3.82025             6.39557             4.87567
O               4.17075             2.15550             2.19616
O               4.52664             7.04185             7.47006
O               4.21018             4.43480             6.65476
O               8.03785             4.80004             0.39924
O               8.81687             2.39608             1.27133
O               8.60680             7.66718             4.14382
O               5.63279             3.89552            -0.03290
O               2.25878             5.27767             3.01153
O               6.76584             3.39661             2.60688
O               6.02205             6.44471             0.35517
O               6.27100             2.75571             6.69833
O               2.26570             8.01559             3.26078
O               6.66346             5.35441             7.09374
O               7.59484             0.94186             3.12881
O               8.70165             5.28404             5.36320
O               4.84650             4.95814             2.56062
O               9.51673             4.16448             3.15630
O               7.13031             5.81671             2.97017
O               3.34751             3.26923             4.40257
O               6.36533             1.47144             0.83531
O               5.36672             1.62618             4.45079
O               3.48314             6.73521             1.15483
O               8.73542             3.61001             7.56669
O               5.98688             4.46317             4.69846
O               7.37966             8.19812             1.84860
O               5.01835             7.82139             3.05575
O               8.32088             2.73648             4.97607
53
[GaW12O40]^(4-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
Ga             19.80720             2.73026             6.11448
W              21.69050             0.56715             4.08905
W              19.89910            -0.75641             6.52273
W              18.40480             0.45250             3.84252
W              18.50430             4.10893             3.16035
W              19.75080             6.16842             5.41461
W              21.76410             4.25833             3.63155
W              23.27280             2.72735             6.67000
W              21.42180             4.80124             8.44576
W              21.31900             1.56267             9.05987
W              17.63820             1.40712             8.53804
W              17.71500             4.68016             8.14841
W              16.30660             2.77946             5.85053
O              22.91790            -0.16174             3.15435
O              21.33220            -0.94265             5.29442
O              19.84060            -2.34234             7.14954
O              18.64380            -1.00498             5.03355
O              17.45050            -0.29961             2.64439
O              20.16740             0.06165             3.07414
O              24.96950             2.70798             6.49026
O              23.13770             4.34035             7.78284
O              21.84260             6.07315             9.50226
O              21.56210             3.32425             9.72761
O              21.75080             0.66444            10.44490
O              23.10080             1.67767             8.24019
O              16.94540             0.49980             9.80624
O              17.26680             3.19832             9.24781
O              17.01480             5.94199             9.05897
O              16.15770             4.25981             7.02618
O              14.69640             2.68183             5.29435
O              16.13140             1.58475             7.40070
O              17.54340             4.47192             1.79786
O              18.63760             5.92385             3.89714
O              19.72240             7.87071             5.52771
O              21.31640             5.99822             4.24081
O              22.98620             4.64461             2.50527
O              20.23310             4.33359             2.40749
O              18.61700             2.23489             3.07991
O              21.66710             2.32160             3.41770
O              19.44990             1.66272             9.21680
O              22.73820             1.31098             5.55392
O              20.97460             0.12927             7.78618
O              17.12940             3.80673             4.50804
O              18.40500             0.06636             7.46612
O              17.10360             1.25290             4.93813
O              22.75900             3.87292             5.18019
O              20.96310             5.72680             6.87387
O              19.49630             4.69947             8.74334
O              18.38710             5.66728             6.60825
O              19.92500             1.11364             5.32131
O              21.15110             2.91263             7.30403
O              18.22420             2.86876             6.97013
O              19.92800             4.02384             4.86209
53
[PW12O40]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
W               1.37165             5.64997             2.69848
W               0.74270             5.65014             6.05966
W              -1.41340             3.03686             7.53712
W              -2.77674             0.61708             5.54450
W               0.58408             0.61816             6.17459
W               2.73501             3.23089             4.69420
P              -0.76023             3.13383             4.04198
O               2.17181             6.82335             1.78718
O               1.29044             6.47326             4.42391
O              -0.46216             6.09803             2.45174
O               2.82825             4.61354             3.37475
O               0.47341             4.02090             4.27050
O               2.34472             4.61239             5.95879
O               1.16153             6.82304             7.19808
O              -0.02634             4.27323             7.12837
O              -2.56437             4.27394             6.66035
O              -1.71772             3.33704             9.16940
O              -0.09290             1.65467             7.63008
O              -0.98875             2.24679             5.27560
O              -2.67687             1.65465             7.14722
O              -3.91552            -0.55558             5.96310
O              -1.14145            -0.20586             6.09292
O               1.49526            -0.55520             6.97490
O               0.82978             0.16918             4.34039
O               1.85936             1.99303             5.84604
O               4.36742             2.93068             4.99783
O               2.32463             1.99494             3.30785
W              -2.89211             5.64997             5.38548
W              -2.26316             5.65014             2.02430
W              -0.10707             3.03686             0.54683
W               1.25627             0.61708             2.53946
W              -2.10455             0.61816             1.90937
W              -4.25548             3.23089             3.38976
O              -3.69228             6.82335             6.29677
O              -2.81091             6.47326             3.66004
O              -1.05831             6.09803             5.63222
O              -4.34872             4.61354             4.70920
O              -1.99387             4.02090             3.81345
O              -3.86519             4.61239             2.12517
O              -2.68200             6.82304             0.88587
O              -1.49412             4.27323             0.95558
O               1.04390             4.27394             1.42360
O               0.19725             3.33704            -1.08545
O              -1.42757             1.65467             0.45387
O              -0.53172             2.24679             2.80835
O               1.15640             1.65465             0.93673
O               2.39505            -0.55558             2.12085
O              -0.37902            -0.20586             1.99103
O              -3.01572            -0.55520             1.10905
O              -2.35025             0.16918             3.74357
O              -3.37983             1.99303             2.23791
O              -5.88788             2.93068             3.08613
O              -3.84509             1.99494             4.77611
53
[SiW12O40]^(4-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
W              -1.25902             5.20470            16.43909
W              -4.95936             2.59597            12.33641
W              -5.87305             0.22753            14.52974
W              -2.77199             0.21868            13.24778
W              -2.55295             5.21146            13.34372
W              -0.35955             2.83549            14.23907
Si             -3.61417             2.71581            15.59505
O              -2.38536             3.65652            15.08516
O              -4.12373             1.77589            14.36595
O              -6.15993             1.21720            12.91429
O              -4.42743            -0.66257            13.63675
O              -2.01437            -0.95954            12.29191
O              -2.15368            -0.23181            14.99066
O              -7.08812            -0.94751            14.39095
O              -3.70305             1.21538            11.90172
O              -5.59327             2.93083            10.79947
O              -3.51540             3.83221            12.44680
O              -0.93532             4.21717            13.04909
O              -1.44828             1.59294            13.29632
O               1.17743             2.50020            13.60566
O              -0.46653             1.60136            15.69024
O              -0.30332             6.38218            17.19797
O              -1.65406             6.09422            14.78603
O               0.08109             4.21273            15.50441
O              -5.91035             3.83565            13.42743
O              -3.00663             5.66338            17.05505
O              -2.41258             6.38684            12.12917
W              -5.96932             5.20470            14.75102
W              -2.26898             2.59597            18.85370
W              -1.35528             0.22753            16.66036
W              -4.45635             0.21868            17.94233
W              -4.67539             5.21146            17.84639
W              -6.86879             2.83549            16.95104
O              -4.84298             3.65653            16.10494
O              -3.10461             1.77589            16.82415
O              -1.06841             1.21720            18.27582
O              -2.80091            -0.66257            17.55336
O              -5.21397            -0.95954            18.89820
O              -5.07466            -0.23182            16.19945
O              -0.14022            -0.94751            16.79915
O              -3.52529             1.21538            19.28839
O              -1.63506             2.93083            20.39063
O              -3.71294             3.83221            18.74331
O              -6.29302             4.21717            18.14101
O              -5.78006             1.59294            17.89379
O              -8.40577             2.50019            17.58444
O              -6.76181             1.60136            15.49986
O              -6.92502             6.38218            13.99213
O              -5.57429             6.09422            16.40408
O              -7.30942             4.21273            15.68570
O              -1.31798             3.83565            17.76267
O              -4.22171             5.66338            14.13505
O              -4.81576             6.38684            19.06093
25
[Nb2W4O19]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               4.03964            -0.00034             0.12860
O               1.86988             1.31266            -1.15941
O               0.00000             2.82774            -2.69555
O               1.86957            -1.31310            -1.15909
O               0.00076            -0.00051            -2.46341
O               1.95469             1.33279             1.48545
O              -0.00047            -2.82917            -2.69385
O               0.00021             2.68537             0.11937
O               1.95437            -1.33277             1.48575
O              -0.00054            -0.00024             0.15612
O              -1.86964             1.31276            -1.16031
O              -0.00021            -2.68598             0.12061
O               0.00139             2.95267             3.09899
O              -1.86991            -1.31266            -1.16005
O              -0.00091             0.00094             2.92729
O              -1.95467             1.33388             1.48508
O               0.00046            -2.94996             3.10135
O              -1.95484            -1.33322             1.48530
O              -4.03917             0.00044             0.12933
W               2.32718            -0.00019             0.21286
W              -0.00053             1.65186            -1.44357
W              -0.00096            -1.65326            -1.44185
Nb              0.00107             1.67758             1.90194
Nb              0.00062            -1.67557             1.90350
W              -2.32670             0.00034             0.21478
25
[V2W4O19]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               4.00207            -0.00041             0.38106
O               1.88429             1.31948            -1.01808
O               0.00092             2.86687            -2.49348
O               1.88483            -1.31249            -1.02506
O               0.00250             0.00406            -2.32922
O               1.83362             1.31789             1.62170
O               0.00129            -2.86315            -2.49709
O              -0.00024             2.59774             0.32729
O               1.83418            -1.32327             1.61619
O              -0.00019            -0.00030             0.23336
O              -1.88304             1.31860            -1.02105
O               0.00030            -2.59890             0.32020
O              -0.00052             2.68361             3.07464
O              -1.88315            -1.31220            -1.02790
O              -0.00254            -0.00249             2.86263
O              -1.83530             1.31850             1.61921
O              -0.00038            -2.68116             3.07652
O              -1.83553            -1.32449             1.61359
O              -4.00251            -0.00074             0.37861
W               2.28332            -0.00071             0.36384
W              -0.00011             1.64460            -1.27970
W              -0.00002            -1.64577            -1.27821
V               0.00054             1.56911             1.94744
V               0.00040            -1.56316             1.95298
W              -2.28355            -0.00075             0.36415
25
[NbW5O19]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -0.19312             4.02381             0.08367
O              -1.95919             1.78000             0.09937
O              -4.02388            -0.19315             0.08341
O              -0.08919             1.86011            -1.74923
O              -1.86019            -0.08868            -1.74896
O              -0.09381             1.94114             1.97600
O               0.00015            -0.00000            -3.90486
O              -1.94104            -0.09433             1.97595
O               1.77994             1.95912             0.09848
O               0.00016            -0.00001             0.10486
O              -1.77994            -1.95923             0.09930
O               1.86007             0.08875            -1.74955
O              -0.00062             0.00005             4.26760
O               0.08825            -1.86013            -1.74929
O               1.94125             0.09425             1.97604
O               0.09476            -1.94114             1.97601
O               4.02377             0.19313             0.08393
O               1.95916            -1.77988             0.09841
O               0.19316            -4.02381             0.08368
W              -0.11134             2.32270             0.14181
W              -2.32277            -0.11129             0.14128
W               0.00066            -0.00003            -2.19830
Nb             -0.00075             0.00003             2.53280
W               2.32265             0.11129             0.14243
W               0.11124            -2.32269             0.14192
29
[SnW5(Ome)O18]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O              -1.53123            -2.86474            -2.39641
O               0.03199            -2.64607             0.00282
O               1.61673            -2.86362             2.38849
O               0.83517            -1.30891            -2.09220
O               2.27159            -1.30736             0.09374
O              -2.31829            -1.40304            -0.13376
O               3.37061            -0.00011            -2.19490
O              -0.77179            -1.39678             2.21514
O              -1.42026             0.00015            -2.21143
O              -0.05626            -0.00004             0.05686
O               1.49064            -0.00020             2.21317
O               0.83539             1.30920            -2.09183
O              -3.47801             0.00039             2.35539
O               2.27179             1.30680             0.09402
O              -2.31790             1.40348            -0.13350
O              -0.77150             1.39640             2.21528
O              -1.53100             2.86486            -2.39643
O               0.03234             2.64619             0.00309
O               1.61686             2.86363             2.38844
W              -0.93692            -1.65894            -1.34627
W               0.88998            -1.65837             1.42496
W               1.94415            -0.00014            -1.25892
Sn             -1.88916            -0.00004             1.27142
W              -0.93689             1.65877            -1.34651
W               0.88991             1.65867             1.42467
C              -4.75636             0.00013             1.71656
H              -5.52858            -0.00008             2.49626
H              -4.90364             0.89173             1.08940
H              -4.90330            -0.89145             1.08929
25
[TaW5O19]^(3-),PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               0.15573            -0.66162             3.97371
O               0.15214             1.53565             2.14998
O               0.18885             3.97347             0.65465
O               1.92701            -0.36651             1.77171
O               1.94267             1.77559             0.24386
O              -1.78747            -0.26293             1.96940
O               4.03102            -0.12587            -0.13341
O              -1.77140             1.96585             0.37877
O               0.01631            -2.15343             1.53742
O               0.00770            -0.00024            -0.00057
O               0.04906             2.15223            -1.53981
O               1.80834            -1.89178            -0.36740
O              -4.10239             0.12482             0.13709
O               1.82384             0.24950            -1.89626
O              -1.91210            -1.85167            -0.25712
O              -1.89631             0.37639            -1.84844
O              -0.10057            -3.97582            -0.65813
O              -0.08544            -1.53733            -2.15239
O              -0.06633             0.65878            -3.97623
W               0.05480            -0.38238             2.29698
W               0.07418             2.29682             0.38079
W               2.32821            -0.07254            -0.07747
Ta             -2.36082             0.07309             0.07810
W              -0.09460            -2.29587            -0.38011
W              -0.07483             0.38349            -2.29582
29
TiW5(OMe)O18^(3-)__pbe0_cc-pvtz(H-Ar),lanl2dz(K-)
Structure 1 -2654.91381412
O               3.20886             1.83005            -1.59011
O               0.74752             2.52324            -0.31485
O              -1.58472             3.59392             0.94459
O               0.62560             0.83250            -2.31489
O              -1.57846             1.64344            -1.14686
O               2.40371             0.87197             0.93364
O              -1.84783            -0.02072            -3.44925
O               0.13931             1.71079             2.13430
O               2.25543            -0.82057            -1.10147
O               0.05834             0.00156             0.13908
O              -2.19904             0.82052             1.26494
O              -0.08746            -1.66326            -1.92140
O               1.97328             0.02098             3.61508
O              -2.29044            -0.84980            -0.75316
O               1.67411            -1.68797             1.33497
O              -0.58728            -0.85158             2.53834
O               1.66275            -3.59381            -0.73966
O              -0.69083            -2.52141             0.48056
O              -3.12738            -1.82832             1.79871
W               1.88867             1.05565            -0.83243
W              -0.87463             2.07303             0.62911
W              -1.04684            -0.01194            -1.94136
Ti              1.08840             0.01283             2.08735
W               0.99838            -2.07157            -0.34139
W              -1.76507            -1.05369             1.12033
C               3.13790             0.02802             4.40885
H               2.92051             0.47765             5.38603
H               3.49486            -0.99866             4.56415
H               3.93097             0.60915             3.91945
25
[VW5O19]^(3-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
O               0.29872            -4.00191            -0.24770
O              -1.72855            -2.01151            -0.18917
O              -4.00193            -0.29839            -0.24967
O               0.13849            -1.86380             1.66185
O              -1.86525            -0.14274             1.65998
O               0.14277            -1.82141            -2.04290
O              -0.00291            -0.00077             3.81639
O              -1.81980            -0.13890            -2.04450
O               2.01167            -1.72862            -0.18218
O               0.00006             0.00000            -0.14792
O              -2.01164             1.72847            -0.18801
O               1.86100             0.14133             1.66455
O               0.00098             0.00010            -4.05039
O              -0.14560             1.86254             1.66260
O               1.82423             0.14026            -2.04083
O              -0.13640             1.82265            -2.04233
O               4.00200             0.29847            -0.24508
O               1.72861             2.01170            -0.18103
O              -0.29811             4.00200            -0.24698
W               0.17384            -2.30085            -0.23609
W              -2.30091            -0.17344            -0.23577
W               0.00014             0.00003             2.10781
V              -0.00189            -0.00047            -2.47842
W               2.30087             0.17356            -0.23661
W              -0.17317             2.30092            -0.23624
25
[W6O19]^(2-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
W              -1.48523             1.23590            -1.29917
W              -1.69971            -0.43474             1.52889
W              -0.56891            -1.92328            -1.18013
O              -1.64303            -0.55096            -1.98568
O               0.90818            -1.19542            -2.16688
O              -2.93732            -0.75342             2.64007
O              -0.17341            -1.33458             2.26554
O              -2.54962             0.64245             0.18294
O              -2.56587             2.13491            -2.24368
O              -1.81793            -1.88678             0.27853
O               0.73162            -2.52977             0.09794
O              -0.98312            -3.32482            -2.03562
O               0.00000             0.00000             0.00000
W               1.48523            -1.23590             1.29917
W               1.69971             0.43474            -1.52889
W               0.56891             1.92328             1.18013
O               1.64303             0.55096             1.98568
O              -0.90818             1.19542             2.16688
O               2.93732             0.75342            -2.64007
O               0.17341             1.33458            -2.26554
O               2.54962            -0.64245            -0.18294
O               2.56587            -2.13491             2.24368
O               1.81793             1.88678            -0.27853
O              -0.73162             2.52977            -0.09794
O               0.98312             3.32482             2.03562
31
[W7O24]^(6-), PBE0/cc-pvtz(H-Ar),lanl2dz(K-)
W              -2.13736             1.64879            -0.77850
W              -2.13736            -1.64879            -0.77850
W               2.13736             1.64879            -0.77850
W               2.13736            -1.64879            -0.77850
W               0.00000             3.39219             0.94967
W               0.00000            -3.39219             0.94967
W               0.00000             0.00000             1.30841
O              -3.85230             1.62359            -0.53792
O              -3.85230            -1.62359            -0.53792
O               3.85230             1.62359            -0.53792
O               3.85230            -1.62359            -0.53792
O              -1.93186             2.70985            -2.12932
O              -1.93186            -2.70985            -2.12932
O               1.93186             2.70985            -2.12932
O               1.93186            -2.70985            -2.12932
O               0.00000             4.74195            -0.13017
O               0.00000            -4.74195            -0.13017
O               0.00000             4.14747             2.51396
O               0.00000            -4.14747             2.51396
O              -1.82991             2.87097             0.72748
O              -1.82991            -2.87097             0.72748
O               1.82991             2.87097             0.72748
O               1.82991            -2.87097             0.72748
O               0.00000             1.37957             2.38979
O               0.00000            -1.37957             2.38979
O              -1.91828             0.00000            -1.76267
O               1.91828             0.00000            -1.76267
O              -1.79756             0.00000             0.72423
O               1.79756             0.00000             0.72423
O               0.00000             1.58100            -0.28927
O               0.00000            -1.58100            -0.28927
