148
Li2Co2
Li      -1.479251000     -1.244591000      1.473053000
Co      -1.082825000      1.233128000     -0.048349000
O       -1.055740000      3.141038000      0.670773000
O       -1.854798000      0.623711000      1.724556000
O       -2.898516000     -2.474001000      1.178120000
O       -1.018506000     -0.919537000     -0.436938000
O        2.942295000     -1.435984000      0.828809000
O        0.314159000     -1.865560000      1.803766000
O       -1.795505000      4.866355000      1.924749000
O       -4.301065000     -3.664186000     -0.151609000
O        4.508590000     -2.410034000      2.132269000
C       -3.303966000      0.645254000      3.578960000
H       -3.998754000     -0.032300000      3.083380000
H       -3.858917000      1.310797000      4.233747000
H       -2.638144000      0.030761000      4.186380000
C       -2.505830000      1.380139000      2.542334000
C       -2.491603000      2.757005000      2.536064000
H       -3.049206000      3.283638000      3.293597000
C       -1.736040000      3.552589000      1.633546000
C       -1.089557000      5.872849000      1.112208000
C        0.412363000      5.637290000      1.151495000
H        0.758313000      5.561454000      2.181014000
H        0.920437000      6.482655000      0.688478000
H        0.696766000      4.732742000      0.628983000
C       -1.639531000      5.883574000     -0.304682000
H       -1.409967000      4.968233000     -0.836871000
H       -1.207713000      6.720565000     -0.852368000
H       -2.720498000      6.013073000     -0.291150000
C       -1.438312000      7.167859000      1.827217000
H       -2.514963000      7.324538000      1.841923000
H       -0.974894000      8.010391000      1.317248000
H       -1.080924000      7.149142000      2.854650000
C       -1.227041000     -1.227457000     -2.798227000
H       -1.278345000     -0.156539000     -2.978979000
H       -1.829431000     -1.745888000     -3.538015000
H       -0.185841000     -1.517701000     -2.920731000
C       -1.669222000     -1.525036000     -1.401545000
C       -2.709155000     -2.397061000     -1.207530000
H       -3.171683000     -2.824374000     -2.082888000
C       -3.266083000     -2.809889000      0.042398000
C       -5.093823000     -4.194642000      0.962660000
C       -6.120278000     -5.062199000      0.252917000
H       -6.720818000     -4.467156000     -0.432072000
H       -6.784483000     -5.527516000      0.979096000
H       -5.629706000     -5.848363000     -0.317415000
C       -4.230737000     -5.044011000      1.882812000
H       -3.702072000     -5.805096000      1.311190000
H       -4.865381000     -5.547250000      2.611468000
H       -3.504776000     -4.437752000      2.411753000
C       -5.783546000     -3.060993000      1.705830000
H       -5.070479000     -2.448288000      2.246213000
H       -6.498082000     -3.471553000      2.418330000
H       -6.328714000     -2.428840000      1.006828000
C        0.065183000     -3.322850000      3.636113000
H       -0.507267000     -2.588573000      4.204681000
H        0.624995000     -3.943523000      4.329745000
H       -0.655968000     -3.943123000      3.103726000
C        0.942859000     -2.622206000      2.641618000
C        2.306304000     -2.799099000      2.680120000
H        2.726590000     -3.428420000      3.447653000
C        3.226150000     -2.163888000      1.802604000
C        5.631740000     -1.927680000      1.309039000
C        5.657922000     -0.408441000      1.260962000
H        4.827625000     -0.008851000      0.692562000
H        6.588854000     -0.082138000      0.798175000
H        5.618543000      0.007806000      2.266160000
C        5.563040000     -2.546919000     -0.077385000
H        5.478718000     -3.630094000     -0.006565000
H        6.477251000     -2.316308000     -0.623537000
H        4.720299000     -2.172348000     -0.645910000
C        6.837637000     -2.453528000      2.069783000
H        6.863234000     -2.046854000      3.078712000
H        7.754400000     -2.164541000      1.559424000
H        6.808924000     -3.539044000      2.138606000
Li       1.498172000      1.264767000     -1.447717000
Co       1.076491000     -1.241611000      0.030166000
O        1.055393000     -3.138305000     -0.711177000
O        1.851430000     -0.606517000     -1.729783000
O        2.918708000      2.478435000     -1.105320000
O        1.002909000      0.909012000      0.445707000
O       -2.942700000      1.426667000     -0.857913000
O       -0.302093000      1.838830000     -1.822116000
O        1.803923000     -4.845222000     -1.985089000
O        4.342591000      3.588781000      0.270305000
O       -4.497297000      2.384368000     -2.186785000
C        3.333280000     -0.600345000     -3.559025000
H        4.024335000      0.063838000     -3.040163000
H        3.894659000     -1.256385000     -4.217894000
H        2.680006000      0.029396000     -4.164366000
C        2.516648000     -1.350792000     -2.548384000
C        2.502231000     -2.727189000     -2.562334000
H        3.069605000     -3.243006000     -3.320075000
C        1.740697000     -3.535843000     -1.676476000
C        1.100895000     -5.864994000     -1.186363000
C       -0.401799000     -5.635564000     -1.225903000
H       -0.746455000     -5.553292000     -2.255407000
H       -0.907517000     -6.486322000     -0.770293000
H       -0.690753000     -4.735963000     -0.697274000
C        1.648222000     -5.890263000      0.231336000
H        1.412938000     -4.982720000      0.774333000
H        1.219807000     -6.736215000      0.767800000
H        2.729899000     -6.013853000      0.218373000
C        1.457302000     -7.149489000     -1.916332000
H        2.534596000     -7.302025000     -1.928975000
H        0.995082000     -8.000134000     -1.418889000
H        1.103660000     -7.119095000     -2.944785000
C        1.143668000      1.207353000      2.815108000
H        0.953793000      0.145008000      2.932726000
H        1.840869000      1.543836000      3.576661000
H        0.192411000      1.715752000      2.966115000
C        1.643364000      1.486320000      1.433693000
C        2.713891000      2.327973000      1.275447000
H        3.170704000      2.726642000      2.167292000
C        3.288977000      2.766094000      0.043130000
C        5.082768000      4.227778000     -0.822852000
C        6.136287000      5.033722000     -0.079712000
H        6.775012000      4.380787000      0.511569000
H        6.759323000      5.578358000     -0.787022000
H        5.667651000      5.751556000      0.590205000
C        4.168173000      5.154949000     -1.608068000
H        3.670179000      5.851371000     -0.935401000
H        4.757478000      5.734522000     -2.317652000
H        3.414151000      4.599935000     -2.154265000
C        5.746536000      3.183142000     -1.706751000
H        5.017031000      2.617526000     -2.274784000
H        6.425191000      3.674566000     -2.402842000
H        6.329154000      2.491217000     -1.100636000
C       -0.044513000      3.245847000     -3.691699000
H        0.515112000      2.493876000     -4.249843000
H       -0.599770000      3.860794000     -4.394007000
H        0.686741000      3.866636000     -3.174094000
C       -0.926358000      2.573292000     -2.681117000
C       -2.290355000      2.750152000     -2.732392000
H       -2.704462000      3.361231000     -3.517855000
C       -3.217580000      2.137996000     -1.846797000
C       -5.626263000      1.908310000     -1.367993000
C       -5.652268000      0.389283000     -1.311225000
H       -4.823803000     -0.007228000     -0.737805000
H       -6.584646000      0.065437000     -0.849717000
H       -5.609736000     -0.032283000     -2.314137000
C       -5.568749000      2.536272000      0.015129000
H       -5.480895000      3.618728000     -0.062032000
H       -6.489134000      2.311992000      0.553546000
H       -4.732785000      2.163169000      0.594566000
C       -6.826607000      2.429089000     -2.140997000
H       -6.843704000      2.017320000     -3.147990000
H       -7.747236000      2.141914000     -1.636605000
H       -6.798301000      3.514265000     -2.215122000

148
Li2CoMg
Co      -1.018912000      1.177012000     -0.033848000
O        1.097664000      0.813744000      0.434940000
O        1.118659000     -3.177111000     -0.773522000
O       -2.874029000      1.375868000     -0.851127000
O       -0.235543000      1.815949000     -1.788884000
O        1.920635000     -0.679436000     -1.772030000
O        2.969677000      2.418441000     -1.172851000
O       -4.422988000      2.405324000     -2.132028000
O        1.783300000     -4.904077000     -2.067126000
O        4.325397000      3.642201000      0.173320000
C        1.718807000      1.458639000      1.397495000
C       -3.145757000      2.139802000     -1.801187000
C        2.444274000     -2.789289000     -2.710631000
H        2.946649000     -3.303556000     -3.513793000
C        2.734457000      2.357778000      1.208923000
H        3.171343000      2.804211000      2.087725000
C        1.270257000      1.163973000      2.792447000
H        0.216829000      1.411258000      2.898748000
H        1.841431000      1.716443000      3.532139000
H        1.366133000      0.098745000      2.989576000
C        1.738347000     -3.590686000     -1.771875000
C        3.309400000      2.770212000     -0.033980000
C        2.488167000     -1.411851000     -2.667450000
C       -0.851490000      2.604345000     -2.607375000
C       -2.212979000      2.797893000     -2.647753000
H       -2.621873000      3.452056000     -3.400406000
C       -5.557661000      1.820175000     -1.394367000
C        5.138735000      4.169552000     -0.928721000
C        3.221689000     -0.657304000     -3.738528000
H        2.515895000     -0.030955000     -4.287023000
H        3.731050000     -1.306553000     -4.444858000
H        3.947441000      0.011725000     -3.276509000
C       -5.551396000      0.305876000     -1.529180000
H       -5.492548000      0.019195000     -2.577919000
H       -6.478789000     -0.097657000     -1.123887000
H       -4.719847000     -0.146078000     -1.002191000
C        1.137132000     -5.910618000     -1.205923000
C        0.038287000      3.323729000     -3.577036000
H        0.756124000      3.929571000     -3.023965000
H       -0.512318000      3.962087000     -4.261847000
H        0.614132000      2.600621000     -4.156082000
C       -5.540140000      2.272648000      0.056306000
H       -4.703720000      1.851591000      0.600270000
H       -6.464674000      1.959722000      0.540057000
H       -5.480050000      3.358054000      0.117414000
C        4.287313000      4.994572000     -1.881103000
H        3.584538000      4.371124000     -2.421165000
H        4.933421000      5.498047000     -2.599371000
H        3.733099000      5.754881000     -1.333206000
C        1.764743000     -5.903015000      0.179097000
H        2.847724000     -5.986759000      0.104398000
H        1.399964000     -6.759590000      0.744975000
H        1.525816000     -5.000549000      0.729206000
C        1.461273000     -7.208489000     -1.927325000
H        1.055042000     -7.199561000     -2.936528000
H        1.029482000     -8.050850000     -1.390074000
H        2.537236000     -7.356826000     -1.992772000
C       -6.753371000      2.412892000     -2.121188000
H       -6.741059000      3.499439000     -2.063252000
H       -7.677320000      2.054915000     -1.671008000
H       -6.748235000      2.124862000     -3.170477000
C        5.860926000      3.035511000     -1.639363000
H        6.401939000      2.422981000     -0.920054000
H        6.583038000      3.446679000     -2.343784000
H        5.168803000      2.403282000     -2.184346000
C        6.135670000      5.059812000     -0.205473000
H        5.621747000      5.846610000      0.343084000
H        6.811210000      5.524495000     -0.921526000
H        6.727274000      4.481115000      0.500910000
C       -0.367351000     -5.693412000     -1.160868000
H       -0.630522000     -4.782619000     -0.637992000
H       -0.835613000     -6.535058000     -0.651276000
H       -0.776106000     -5.641569000     -2.168723000
Li       1.568612000      1.182167000     -1.492695000
Mg       1.114775000     -1.295129000      0.039505000
O       -0.942778000     -0.991610000     -0.447246000
O       -0.995059000      3.069914000      0.719785000
O        2.952836000     -1.523424000      0.920583000
O        0.330285000     -1.938978000      1.846407000
O       -1.799413000      0.533132000      1.719088000
O       -2.885929000     -2.545390000      1.121231000
O        4.521956000     -2.368216000      2.308231000
O       -1.757340000      4.770463000      1.994769000
O       -4.341576000     -3.614925000     -0.251093000
C       -1.633190000     -1.531053000     -1.426741000
C        3.239843000     -2.150685000      1.957847000
C       -2.461508000      2.650216000      2.553479000
H       -3.036198000      3.162496000      3.308026000
C       -2.707646000     -2.363697000     -1.259597000
H       -3.189718000     -2.736019000     -2.149248000
C       -1.187192000     -1.203338000     -2.815101000
H       -0.173927000     -1.570207000     -2.966750000
H       -1.837327000     -1.638806000     -3.567636000
H       -1.155513000     -0.124701000     -2.945069000
C       -1.691082000      3.463575000      1.679231000
C       -3.272993000     -2.813051000     -0.025495000
C       -2.473535000      1.274467000      2.535049000
C        0.947755000     -2.561553000      2.790912000
C        2.315836000     -2.698418000      2.889873000
H        2.727802000     -3.232332000      3.730857000
C        5.642142000     -1.925275000      1.459885000
C       -5.087739000     -4.244037000      0.844892000
C       -3.294555000      0.519229000      3.538188000
H       -2.643783000     -0.112450000      4.144203000
H       -3.859311000      1.172329000      4.196959000
H       -3.982978000     -0.143774000      3.014486000
C        5.647381000     -0.411110000      1.319946000
H        5.596398000      0.063361000      2.298544000
H        6.576290000     -0.099239000      0.843415000
H        4.815146000     -0.057865000      0.724174000
C       -1.041081000      5.796434000      1.215323000
C        0.063936000     -3.149202000      3.853112000
H       -0.669215000     -3.808743000      3.388834000
H        0.615685000     -3.701395000      4.608300000
H       -0.493751000     -2.349368000      4.343466000
C        5.592944000     -2.627988000      0.112601000
H        4.756595000     -2.293021000     -0.489441000
H        6.513818000     -2.425911000     -0.433796000
H        5.514004000     -3.705514000      0.248450000
C       -4.188204000     -5.197384000      1.615794000
H       -3.418132000     -4.664757000      2.161992000
H       -4.785309000     -5.770378000      2.324193000
H       -3.709729000     -5.898418000      0.933880000
C       -1.569422000      5.835720000     -0.208939000
H       -2.650464000      5.965028000     -0.209755000
H       -1.129642000      6.683592000     -0.733107000
H       -1.331786000      4.931198000     -0.755815000
C       -1.404577000      7.074626000      1.952661000
H       -1.063796000      7.034487000      2.985105000
H       -0.934966000      7.928961000      1.468660000
H       -2.481673000      7.228894000      1.953137000
C        6.851606000     -2.386006000      2.256731000
H        6.838103000     -3.465652000      2.391301000
H        7.767383000     -2.114720000      1.734955000
H        6.864580000     -1.919189000      3.239388000
C       -5.718603000     -3.188634000      1.740159000
H       -6.286839000     -2.477454000      1.142514000
H       -6.405449000     -3.666893000      2.437299000
H       -4.971380000     -2.645852000      2.307174000
C       -6.166450000     -5.019311000      0.105734000
H       -5.722006000     -5.743051000     -0.574205000
H       -6.795193000     -5.554351000      0.815213000
H       -6.795435000     -4.347090000     -0.474278000
C        0.460118000      5.562848000      1.272890000
H        0.754345000      4.667727000      0.739647000
H        0.973994000      6.416762000      0.832744000
H        0.790631000      5.469844000      2.306145000
Li      -1.457002000     -1.351119000      1.470530000

148
Li2CoNi
Li      -1.507388000     -1.203740000      1.456837000
Ni      -1.068841000      1.243611000     -0.040397000
O       -1.009286000      3.151837000      0.582854000
O       -1.831787000      0.657229000      1.732342000
O       -2.930396000     -2.425499000      1.142672000
O       -1.029587000     -0.862553000     -0.445941000
O        2.911771000     -1.449367000      0.856638000
O        0.268647000     -1.867323000      1.792185000
O       -1.667603000      4.909250000      1.827823000
O       -4.297688000     -3.628909000     -0.212006000
O        4.453501000     -2.450370000      2.169063000
C       -3.175274000      0.762418000      3.655528000
H       -3.901674000      0.079799000      3.215289000
H       -3.689878000      1.457139000      4.313002000
H       -2.489937000      0.158896000      4.252392000
C       -2.411881000      1.451669000      2.561388000
C       -2.360452000      2.828011000      2.527146000
H       -2.876489000      3.384679000      3.292186000
C       -1.637357000      3.587383000      1.570365000
C       -1.031311000      5.890938000      0.931230000
C        0.469094000      5.658416000      0.846068000
H        0.905185000      5.598871000      1.841802000
H        0.930752000      6.497873000      0.326788000
H        0.708752000      4.747195000      0.313282000
C       -1.698865000      5.860415000     -0.433707000
H       -1.509044000      4.931276000     -0.958176000
H       -1.320416000      6.682897000     -1.039834000
H       -2.775815000      5.986066000     -0.332837000
C       -1.321748000      7.205122000      1.637101000
H       -2.393725000      7.360054000      1.740389000
H       -0.907569000      8.033695000      1.065729000
H       -0.876643000      7.215321000      2.629745000
C       -1.218138000     -1.162502000     -2.813703000
H       -1.279520000     -0.093447000     -2.996822000
H       -1.808130000     -1.688482000     -3.558024000
H       -0.172973000     -1.442665000     -2.924421000
C       -1.672884000     -1.460814000     -1.422080000
C       -2.711622000     -2.335645000     -1.240703000
H       -3.158946000     -2.766605000     -2.122124000
C       -3.278617000     -2.761148000      0.001445000
C       -5.048741000     -4.239217000      0.890522000
C       -6.058529000     -5.108510000      0.158725000
H       -6.697683000     -4.502576000     -0.480272000
H       -6.686787000     -5.636901000      0.873702000
H       -5.551657000     -5.843470000     -0.463200000
C       -4.131662000     -5.101462000      1.743985000
H       -3.593671000     -5.812974000      1.119670000
H       -4.725645000     -5.664329000      2.463022000
H       -3.411900000     -4.497794000      2.284493000
C       -5.763471000     -3.172712000      1.705821000
H       -5.063131000     -2.560868000      2.262994000
H       -6.445568000     -3.649302000      2.408666000
H       -6.348229000     -2.527588000      1.052332000
C       -0.014921000     -3.327493000      3.617240000
H       -0.582760000     -2.588816000      4.184693000
H        0.530945000     -3.958682000      4.312457000
H       -0.739556000     -3.935589000      3.075781000
C        0.880385000     -2.632673000      2.634562000
C        2.241584000     -2.822136000      2.688491000
H        2.646958000     -3.459704000      3.457174000
C        3.177516000     -2.188902000      1.826812000
C        5.590784000     -1.980389000      1.358203000
C        5.637179000     -0.461458000      1.313485000
H        4.817536000     -0.050153000      0.737931000
H        6.576569000     -0.146509000      0.860034000
H        5.593899000     -0.046679000      2.319114000
C        5.527090000     -2.596252000     -0.029902000
H        5.424887000     -3.678050000      0.038646000
H        6.450457000     -2.379357000     -0.566120000
H        4.696241000     -2.208156000     -0.606788000
C        6.782117000     -2.523625000      2.129552000
H        6.802713000     -2.119760000      3.139729000
H        7.707632000     -2.245404000      1.629190000
H        6.738561000     -3.608828000      2.195364000
Li       1.486774000      1.290626000     -1.412696000
Co       1.058878000     -1.227203000      0.037061000
O        1.029493000     -3.111997000     -0.733205000
O        1.863925000     -0.574766000     -1.703202000
O        2.896568000      2.509911000     -1.053222000
O        0.973933000      0.918880000      0.471384000
O       -2.935619000      1.437726000     -0.755387000
O       -0.300506000      1.834133000     -1.814156000
O        1.785363000     -4.808663000     -2.016272000
O        4.309006000      3.607684000      0.343156000
O       -4.518576000      2.322497000     -2.092869000
C        3.381496000     -0.556767000     -3.503050000
H        4.071684000      0.088837000     -2.960086000
H        3.945801000     -1.209103000     -4.163047000
H        2.748215000      0.092814000     -4.108583000
C        2.537297000     -1.313289000     -2.520308000
C        2.510324000     -2.689204000     -2.554358000
H        3.087082000     -3.199690000     -3.308604000
C        1.727411000     -3.502854000     -1.692242000
C        1.072421000     -5.834218000     -1.233980000
C       -0.429371000     -5.600117000     -1.282414000
H       -0.764543000     -5.498077000     -2.313254000
H       -0.940648000     -6.458449000     -0.847673000
H       -0.721364000     -4.709911000     -0.739677000
C        1.608949000     -5.875877000      0.187390000
H        1.374028000     -4.972591000      0.737716000
H        1.172428000     -6.724829000      0.712446000
H        2.690052000     -6.004869000      0.181201000
C        1.430304000     -7.112101000     -1.974812000
H        2.507275000     -7.267059000     -1.982167000
H        0.962945000     -7.966716000     -1.489138000
H        1.083358000     -7.070348000     -3.005159000
C        1.119267000      1.182542000      2.849494000
H        0.916624000      0.121127000      2.950102000
H        1.829388000      1.494254000      3.609769000
H        0.179213000      1.704042000      3.020046000
C        1.613596000      1.480861000      1.470578000
C        2.685968000      2.321461000      1.324425000
H        3.144661000      2.703330000      2.222661000
C        3.261889000      2.782245000      0.099804000
C        5.052302000      4.262520000     -0.739011000
C        6.098923000      5.063783000      0.018883000
H        6.737510000      4.406419000      0.605412000
H        6.723027000      5.619181000     -0.679001000
H        5.623997000      5.771605000      0.694932000
C        4.138217000      5.194985000     -1.518350000
H        3.636118000      5.883802000     -0.841119000
H        4.728953000      5.782664000     -2.220036000
H        3.386991000      4.644231000     -2.072658000
C        5.724633000      3.230065000     -1.630703000
H        5.000910000      2.670524000     -2.211901000
H        6.408143000      3.731390000     -2.314847000
H        6.303802000      2.531422000     -1.028750000
C       -0.118668000      3.143994000     -3.755771000
H        0.432437000      2.372096000     -4.294786000
H       -0.702542000      3.718758000     -4.468673000
H        0.620080000      3.795582000     -3.289207000
C       -0.962526000      2.508290000     -2.688438000
C       -2.330466000      2.662531000     -2.716660000
H       -2.770232000      3.236952000     -3.515552000
C       -3.229525000      2.093378000     -1.776636000
C       -5.624915000      1.878456000     -1.227253000
C       -5.633658000      0.364193000     -1.089478000
H       -4.802358000      0.007484000     -0.494774000
H       -6.563790000      0.054917000     -0.613668000
H       -5.583887000     -0.109404000     -2.068407000
C       -5.547733000      2.579468000      0.118938000
H       -5.494875000      3.658703000     -0.016027000
H       -6.445574000      2.356761000      0.694817000
H       -4.684987000      2.260792000      0.691957000
C       -6.846212000      2.344425000     -2.002710000
H       -6.883543000      1.871607000     -2.981881000
H       -7.753012000      2.084215000     -1.460126000
H       -6.826488000      3.423073000     -2.144124000

148
Li2Mg2
Mg      -0.975241000     -1.300438000     -0.023854000
Li      -1.587754000      1.173559000      1.508165000
O       -0.836111000     -3.166856000      0.812020000
O       -1.814189000     -0.718180000      1.777309000
O       -1.422290000     -4.925149000      2.102266000
O       -0.150979000     -1.910302000     -1.824309000
O       -2.793753000     -1.663204000     -0.900220000
O       -4.294955000     -2.680987000     -2.247472000
O       -1.060383000      0.817380000     -0.440096000
O       -3.114310000      2.238750000      1.151025000
O       -4.642248000      3.202049000     -0.220324000
C       -3.143959000     -0.768113000      3.725415000
H       -2.486239000     -0.102538000      4.287020000
H       -3.626911000     -1.446266000      4.423068000
H       -3.899158000     -0.143266000      3.249361000
C       -2.348350000     -1.479689000      2.669754000
C       -2.219007000     -2.851551000      2.722380000
H       -2.702103000     -3.391848000      3.520226000
C       -1.449238000     -3.613179000      1.801096000
C       -0.696649000     -5.895566000      1.262777000
C       -0.959514000     -7.207037000      1.984526000
H       -0.575399000     -7.171083000      3.001804000
H       -0.469155000     -8.025274000      1.460430000
H       -2.026327000     -7.416817000      2.028335000
C        0.792265000     -5.586736000      1.252971000
H        1.011820000     -4.661827000      0.734735000
H        1.324415000     -6.398162000      0.757385000
H        1.171183000     -5.509075000      2.270750000
C       -1.291115000     -5.933531000     -0.135998000
H       -2.366655000     -6.095534000     -0.086353000
H       -0.852089000     -6.761839000     -0.691078000
H       -1.105745000     -5.016376000     -0.682085000
C        0.205808000     -3.180645000     -3.780226000
H        0.981601000     -3.771312000     -3.293096000
H        0.708307000     -2.362408000     -4.298838000
H       -0.304238000     -3.796527000     -4.515125000
C       -0.719420000     -2.619678000     -2.739975000
C       -2.072267000     -2.866286000     -2.824116000
H       -2.444289000     -3.465972000     -3.638794000
C       -3.033746000     -2.352162000     -1.910662000
C       -5.448727000     -2.289817000     -1.418268000
C       -5.344672000     -2.918846000     -0.037801000
H       -4.545439000     -2.480361000      0.547599000
H       -5.167186000     -3.989895000     -0.120233000
H       -6.283523000     -2.774005000      0.495919000
C       -6.615311000     -2.886483000     -2.187773000
H       -6.514697000     -3.967151000     -2.265899000
H       -6.664588000     -2.473320000     -3.193258000
H       -7.550509000     -2.663751000     -1.677776000
C       -5.573617000     -0.776421000     -1.353474000
H       -4.770659000     -0.331081000     -0.779691000
H       -6.523279000     -0.513286000     -0.888542000
H       -5.560405000     -0.348131000     -2.354372000
C       -1.306112000      1.085666000     -2.802818000
H       -0.325550000      1.534023000     -2.950471000
H       -1.989574000      1.481222000     -3.547716000
H       -1.189278000      0.015554000     -2.951654000
C       -1.777577000      1.351681000     -1.410054000
C       -2.899584000      2.112222000     -1.231286000
H       -3.399325000      2.468423000     -2.117694000
C       -3.512152000      2.491671000      0.005725000
C       -5.480445000      3.704446000      0.875091000
C       -4.709722000      4.713435000      1.711686000
H       -3.906925000      4.240000000      2.265583000
H       -5.386500000      5.190876000      2.419391000
H       -4.285041000      5.487321000      1.074348000
C       -6.614664000      4.391087000      0.131938000
H       -6.231408000      5.182076000     -0.509395000
H       -7.313596000      4.831268000      0.840764000
H       -7.155224000      3.679947000     -0.489367000
C       -6.017240000      2.551787000      1.709019000
H       -6.469838000      1.798703000      1.066188000
H       -6.783855000      2.920051000      2.389904000
H       -5.232965000      2.082911000      2.291471000
Mg       0.979947000      1.309457000      0.024320000
Li       1.589992000     -1.164491000     -1.510227000
O        0.843146000      3.175950000     -0.812243000
O        1.820775000      0.726855000     -1.776090000
O        1.433153000      4.933920000     -2.101131000
O        0.152045000      1.920520000      1.823286000
O        2.797039000      1.671000000      0.903667000
O        4.296812000      2.684669000      2.255498000
O        1.065237000     -0.808832000      0.439025000
O        3.110185000     -2.238580000     -1.155293000
O        4.630230000     -3.218535000      0.212902000
C        3.153777000      0.775561000     -3.722039000
H        2.495681000      0.112405000     -4.286095000
H        3.640028000      1.453409000     -4.417697000
H        3.906215000      0.148144000     -3.245027000
C        2.357452000      1.487901000     -2.667419000
C        2.229626000      2.859885000     -2.719945000
H        2.714761000      3.399930000     -3.516732000
C        1.458635000      3.621915000     -1.800020000
C        0.704865000      5.904371000     -1.264028000
C        0.970143000      7.215821000     -1.984946000
H        0.589709000      7.179669000     -3.003593000
H        0.477760000      8.034022000     -1.462696000
H        2.037067000      7.425829000     -2.024990000
C       -0.784076000      5.595599000     -1.259205000
H       -1.005467000      4.670557000     -0.741881000
H       -1.317964000      6.406873000     -0.765250000
H       -1.159549000      5.518089000     -2.278289000
C        1.294805000      5.942295000      0.136659000
H        2.370706000      6.102791000      0.090305000
H        0.855175000      6.771562000      0.689824000
H        1.106513000      5.025715000      0.682692000
C       -0.205214000      3.182454000      3.784492000
H       -0.981399000      3.774152000      3.299287000
H       -0.707133000      2.362214000      4.300521000
H        0.304449000      3.796044000      4.521568000
C        0.720461000      2.625056000      2.742664000
C        2.073516000      2.869576000      2.829687000
H        2.444991000      3.465865000      3.647107000
C        3.035932000      2.357357000      1.916162000
C        5.451461000      2.294679000      1.426978000
C        5.349409000      2.926749000      0.047781000
H        4.551123000      2.489565000     -0.539891000
H        5.171705000      3.997603000      0.132360000
H        6.289114000      2.783228000     -0.484776000
C        6.617367000      2.889067000      2.199318000
H        6.517561000      3.969692000      2.279082000
H        6.664664000      2.474220000      3.204189000
H        7.553205000      2.666365000      1.690482000
C        5.575481000      0.781364000      1.359123000
H        4.772208000      0.337599000      0.784548000
H        6.524880000      0.518522000      0.893480000
H        5.562155000      0.351211000      2.359230000
C        1.315443000     -1.075506000      2.801429000
H        0.333417000     -1.519831000      2.951772000
H        1.998908000     -1.473295000      3.545136000
H        1.203574000     -0.004833000      2.949780000
C        1.782393000     -1.345159000      1.407866000
C        2.899824000     -2.112062000      1.227297000
H        3.399031000     -2.471048000      2.112887000
C        3.507027000     -2.496484000     -0.010761000
C        5.460830000     -3.729134000     -0.884610000
C        4.677771000     -4.727872000     -1.722127000
H        3.880600000     -4.244524000     -2.275510000
H        5.349008000     -5.212530000     -2.430209000
H        4.244163000     -5.497302000     -1.085418000
C        6.588008000     -4.430320000     -0.144271000
H        6.196543000     -5.219563000      0.494217000
H        7.282031000     -4.875292000     -0.854953000
H        7.136163000     -3.727126000      0.479367000
C        6.009635000     -2.580892000     -1.716765000
H        6.476314000     -1.837223000     -1.072942000
H        6.767494000     -2.956802000     -2.403220000
H        5.229043000     -2.098206000     -2.292980000

148
Li2Ni2
Ni      -0.980530000      1.279533000     -0.023912000
Li       1.558100000      1.167927000     -1.419217000
O       -4.366074000      2.603214000     -2.041081000
O       -2.837221000      1.592778000     -0.728243000
O       -0.182772000      1.866040000     -1.782850000
O        1.043322000      0.819840000      0.470405000
O        3.065347000      2.271600000     -1.071275000
O        4.573749000      3.243408000      0.317384000
O        1.786217000     -0.701356000     -1.731444000
O        0.819469000     -3.167115000     -0.642331000
O        1.418204000     -4.936104000     -1.902030000
C        0.068242000      3.197147000     -3.702506000
H        0.840239000      3.804152000     -3.229913000
H       -0.485320000      3.809759000     -4.407990000
H        0.578366000      2.404092000     -4.251093000
C       -0.807817000      2.593344000     -2.643025000
C       -2.163910000      2.826756000     -2.662309000
H       -2.571816000      3.443148000     -3.446579000
C       -3.092942000      2.289216000     -1.732780000
C       -5.499107000      2.210007000     -1.186185000
C       -5.605245000      0.696752000     -1.088347000
H       -5.575919000      0.245394000     -2.078492000
H       -6.557384000      0.433976000     -0.628350000
H       -4.803910000      0.273678000     -0.496107000
C       -5.377335000      2.867873000      0.178611000
H       -4.541567000      2.472532000      0.743348000
H       -6.291498000      2.694776000      0.745710000
H       -5.245786000      3.943557000      0.072825000
C       -6.687026000      2.775088000     -1.947078000
H       -6.596763000      3.853660000     -2.058839000
H       -7.608624000      2.560411000     -1.409586000
H       -6.755800000      2.332373000     -2.938739000
C        1.223204000      1.079661000      2.848685000
H        0.276727000      1.594517000      3.000100000
H        1.927027000      1.414790000      3.604534000
H        1.029751000      0.019292000      2.973277000
C        1.721925000      1.345042000      1.465781000
C        2.841427000      2.118441000      1.308358000
H        3.327930000      2.474793000      2.202372000
C        3.454781000      2.517854000      0.078932000
C        5.402185000      3.777940000     -0.769205000
C        6.530788000      4.462229000     -0.015319000
H        7.218239000      4.931629000     -0.716635000
H        7.086335000      3.743246000      0.583429000
H        6.140118000      5.230038000      0.649329000
C        5.951309000      2.650506000     -1.629873000
H        5.175432000      2.196164000     -2.234473000
H        6.397481000      1.880775000     -1.002698000
H        6.725264000      3.039564000     -2.290520000
C        4.616004000      4.795414000     -1.580855000
H        3.809992000      4.325503000     -2.133246000
H        5.281507000      5.288846000     -2.288284000
H        4.193179000      5.555825000     -0.926389000
C        3.165289000     -0.840373000     -3.627747000
H        2.526785000     -0.191661000     -4.228776000
H        3.658627000     -1.549497000     -4.286137000
H        3.915633000     -0.205257000     -3.157571000
C        2.343125000     -1.508596000     -2.563769000
C        2.222180000     -2.880986000     -2.555685000
H        2.724896000     -3.450109000     -3.320427000
C        1.444795000     -3.618307000     -1.625089000
C        0.706146000     -5.897053000     -1.041366000
C       -0.783180000     -5.591367000     -1.007462000
H       -0.997469000     -4.671529000     -0.478517000
H       -1.305116000     -6.408936000     -0.511087000
H       -1.177653000     -5.505502000     -2.018504000
C        1.326711000     -5.917443000      0.345840000
H        2.397648000     -6.102821000      0.279620000
H        0.881541000     -6.723319000      0.928418000
H        1.172541000     -4.983869000      0.873736000
C        0.958259000     -7.215258000     -1.754746000
H        0.548884000     -7.193002000     -2.762510000
H        0.485487000     -8.029868000     -1.209334000
H        2.024791000     -7.419839000     -1.822177000
Ni       0.983016000     -1.279466000      0.024812000
Li      -1.559189000     -1.168211000      1.416194000
O        4.362766000     -2.607360000      2.049323000
O        2.837588000     -1.594282000      0.734156000
O        0.180978000     -1.866384000      1.782377000
O       -1.040349000     -0.820158000     -0.472119000
O       -3.068930000     -2.267339000      1.065012000
O       -4.576090000     -3.236413000     -0.326865000
O       -1.781191000      0.700887000      1.732819000
O       -0.816239000      3.166865000      0.643295000
O       -1.413286000      4.935428000      1.904474000
C       -0.076070000     -3.200809000      3.698974000
H       -0.846999000     -3.806646000      3.223133000
H        0.475244000     -3.814983000      4.404862000
H       -0.587353000     -2.408508000      4.247561000
C        0.803143000     -2.595656000      2.642891000
C        2.159052000     -2.830072000      2.665196000
H        2.564649000     -3.447906000      3.449520000
C        3.090554000     -2.292079000      1.738451000
C        5.498242000     -2.213619000      1.197904000
C        5.606319000     -0.700270000      1.104409000
H        5.578877000     -0.251915000      2.095994000
H        6.558132000     -0.437235000      0.643880000
H        4.804595000     -0.274554000      0.514537000
C        5.378860000     -2.867873000     -0.168859000
H        4.546088000     -2.468780000     -0.735381000
H        6.295374000     -2.696374000     -0.732640000
H        5.243664000     -3.943376000     -0.065905000
C        6.683679000     -2.782248000      1.960016000
H        6.592394000     -3.861156000      2.067654000
H        7.606925000     -2.566265000      1.425893000
H        6.749947000     -2.343138000      2.953446000
C       -1.213556000     -1.082597000     -2.850736000
H       -0.269861000     -1.603408000     -2.999041000
H       -1.917188000     -1.414345000     -3.608257000
H       -1.013525000     -0.023547000     -2.975674000
C       -1.717560000     -1.344261000     -1.468975000
C       -2.839487000     -2.114696000     -1.314127000
H       -3.324374000     -2.470473000     -2.209244000
C       -3.456310000     -2.512875000     -0.086073000
C       -5.406253000     -3.771805000      0.757984000
C       -6.534507000     -4.454129000      0.001806000
H       -7.223202000     -4.923868000      0.701674000
H       -7.088755000     -3.733879000     -0.596638000
H       -6.143743000     -5.221400000     -0.663409000
C       -5.955608000     -2.645287000      1.619700000
H       -5.180099000     -2.192001000      2.225556000
H       -6.400998000     -1.874628000      0.993164000
H       -6.730254000     -3.034972000      2.279162000
C       -4.621737000     -4.791022000      1.569047000
H       -3.816120000     -4.322471000      2.123168000
H       -5.288379000     -5.285108000      2.274938000
H       -4.198529000     -5.550690000      0.913967000
C       -3.163342000      0.839428000      3.626946000
H       -2.526588000      0.189006000      4.227975000
H       -3.656589000      1.548405000      4.285562000
H       -3.913962000      0.206008000      3.154904000
C       -2.339082000      1.507870000      2.564769000
C       -2.217520000      2.880197000      2.557555000
H       -2.720516000      3.449127000      3.322268000
C       -1.440477000      3.617779000      1.626892000
C       -0.702878000      5.897093000      1.043118000
C        0.786593000      5.592462000      1.007115000
H        1.000711000      4.672939000      0.477591000
H        1.307328000      6.410493000      0.510227000
H        1.182530000      5.506541000      2.017580000
C       -1.325255000      5.917747000     -0.343319000
H       -2.396268000      6.102152000     -0.275628000
H       -0.881517000      6.724396000     -0.925921000
H       -1.170903000      4.984666000     -0.872020000
C       -0.954917000      7.214877000      1.757259000
H       -0.544279000      7.192519000      2.764507000
H       -0.483331000      8.029973000      1.211548000
H       -2.021497000      7.418749000      1.826076000

148
Li2NiMg
Li       1.534103000      1.261376000      1.455266000
Ni       0.908643000     -1.189726000     -0.028649000
O        0.711146000     -3.080069000      0.617898000
O        1.691114000     -0.626681000      1.735856000
O        3.098429000      2.277742000      1.105905000
O        0.994463000      0.929797000     -0.460638000
O       -2.838558000      1.762601000      0.924514000
O       -0.184241000      2.033634000      1.809242000
O        1.269389000     -4.859545000      1.882711000
O        4.645668000      3.193659000     -0.277452000
O       -4.330591000      2.753933000      2.301010000
C       -0.902306000     -5.513086000      0.916630000
H       -1.330357000     -5.431966000      1.914193000
H       -1.407318000     -6.328279000      0.399212000
H       -1.098484000     -4.591101000      0.384907000
C        1.247629000     -5.831135000     -0.370878000
H        1.107456000     -4.895151000     -0.898472000
H        0.820954000     -6.634265000     -0.970825000
H        2.316468000     -6.015875000     -0.274075000
C        0.816407000     -7.138385000      1.712474000
H        1.880561000     -7.341906000      1.812477000
H        0.361879000     -7.951527000      1.149636000
H        0.375452000     -7.120178000      2.706929000
C        0.584903000     -5.818046000      0.996501000
C        1.311244000     -3.541337000      1.612120000
C        2.074829000     -2.815554000      2.563361000
H        2.552995000     -3.394273000      3.336531000
C        2.216663000     -1.445688000      2.578404000
C        3.026036000     -0.792849000      3.661251000
H        3.799707000     -0.172936000      3.208873000
H        3.489721000     -1.510536000      4.331683000
H        2.386166000     -0.131329000      4.246833000
C        4.753706000      4.723291000      1.637548000
H        4.349146000      5.501866000      0.992940000
H        5.442101000      5.189927000      2.341291000
H        3.938798000      4.275857000      2.195340000
C        6.647704000      4.336329000      0.058784000
H        7.170792000      3.604465000     -0.553471000
H        7.357610000      4.768901000      0.761372000
H        6.283190000      5.127814000     -0.592874000
C        6.007760000      2.530893000      1.657745000
H        5.213036000      2.089075000      2.247024000
H        6.784654000      2.888433000      2.332762000
H        6.439841000      1.759372000      1.023158000
C        5.498011000      3.686586000      0.811107000
C        3.497162000      2.515464000     -0.042674000
C        2.867322000      2.149389000     -1.274939000
H        3.370229000      2.489939000     -2.165850000
C        1.718743000      1.423921000     -1.442111000
C        1.224466000      1.173293000     -2.829567000
H        1.072139000      0.108196000     -2.975595000
H        1.910942000      1.548756000     -3.582136000
H        0.255590000      1.650361000     -2.964560000
C       -5.604265000      0.845331000      1.406869000
H       -4.801017000      0.411567000      0.824604000
H       -6.554177000      0.578242000      0.944623000
H       -5.581886000      0.409373000      2.404371000
C       -5.409614000      3.000360000      0.106316000
H       -5.235219000      4.071448000      0.195555000
H       -6.355734000      2.856411000     -0.414677000
H       -4.617134000      2.570801000     -0.494696000
C       -6.653013000      2.939645000      2.271589000
H       -6.683545000      2.520594000      3.275360000
H       -7.593139000      2.709963000      1.773843000
H       -6.562327000      4.020844000      2.354742000
C       -5.490836000      2.359346000      1.482886000
C       -3.070310000      2.442338000      1.942599000
C       -2.100631000      2.962637000      2.843554000
H       -2.466373000      3.554046000      3.667141000
C       -0.746438000      2.731295000      2.736704000
C        0.188358000      3.296521000      3.766436000
H        0.700183000      2.480275000      4.279081000
H       -0.315496000      3.910653000      4.507156000
H        0.956317000      3.889717000      3.270128000
Li      -1.642420000     -1.064691000     -1.463680000
Mg      -1.031868000      1.398343000      0.024657000
O       -0.920725000      3.263088000     -0.827337000
O       -1.904632000      0.807642000     -1.760211000
O       -3.107190000     -2.213951000     -1.116523000
O       -1.133378000     -0.699407000      0.456843000
O        2.763615000     -1.532829000     -0.719687000
O        0.114094000     -1.744432000     -1.796682000
O       -1.527458000      5.010851000     -2.122700000
O       -4.517715000     -3.342451000      0.255504000
O        4.276519000     -2.598969000     -2.007185000
C        0.698787000      5.680520000     -1.314972000
H        1.060105000      5.600559000     -2.339023000
H        1.238261000      6.494145000     -0.831074000
H        0.928383000      4.757189000     -0.797725000
C       -1.361607000      6.032701000      0.107478000
H       -1.161042000      5.121547000      0.658281000
H       -0.919255000      6.868851000      0.648037000
H       -2.438897000      6.187016000      0.074229000
C       -1.067640000      7.294142000     -2.025600000
H       -2.135278000      7.502923000     -2.051347000
H       -0.568565000      8.116038000     -1.515572000
H       -0.702191000      7.252308000     -3.049526000
C       -0.790652000      5.987081000     -1.300868000
C       -1.546842000      3.700352000     -1.811913000
C       -2.324076000      2.930504000     -2.719762000
H       -2.816189000      3.463125000     -3.517302000
C       -2.447984000      1.558636000     -2.654667000
C       -3.247621000      0.834240000     -3.698818000
H       -3.990931000      0.203031000     -3.212372000
H       -3.744727000      1.504032000     -4.394677000
H       -2.588350000      0.172759000     -4.263552000
C       -4.511359000     -4.756894000     -1.756693000
H       -3.987489000     -5.516737000     -1.179217000
H       -5.169211000     -5.261703000     -2.463367000
H       -3.783467000     -4.176658000     -2.311754000
C       -6.374604000     -4.705623000     -0.098539000
H       -6.947971000     -4.087509000      0.589126000
H       -7.062685000     -5.163373000     -0.807111000
H       -5.892559000     -5.496680000      0.472227000
C       -6.015835000     -2.734837000     -1.587282000
H       -5.298140000     -2.140110000     -2.141368000
H       -6.744896000     -3.140466000     -2.287875000
H       -6.543233000     -2.085496000     -0.890194000
C       -5.340754000     -3.872922000     -0.838304000
C       -3.464160000     -2.521582000      0.029332000
C       -2.875242000     -2.102658000      1.264055000
H       -3.346338000     -2.491898000      2.152449000
C       -1.801402000     -1.271007000      1.435618000
C       -1.342552000     -0.973975000      2.826769000
H       -1.202465000      0.096077000      2.948860000
H       -2.045033000     -1.335273000      3.571564000
H       -0.376756000     -1.443180000      3.002195000
C        5.560171000     -0.715668000     -1.073777000
H        4.762650000     -0.260902000     -0.500093000
H        6.512924000     -0.469783000     -0.606055000
H        5.555769000     -0.281877000     -2.072230000
C        5.260946000     -2.859480000      0.226206000
H        5.101020000     -3.932684000      0.135652000
H        6.174776000     -2.702548000      0.798413000
H        4.431270000     -2.433634000      0.777590000
C        6.590539000     -2.838399000     -1.887813000
H        6.681999000     -2.413924000     -2.885721000
H        7.512853000     -2.642383000     -1.344499000
H        6.469494000     -3.915574000     -1.983023000
C        5.413098000     -2.226591000     -1.147323000
C        3.010751000     -2.243590000     -1.716983000
C        2.077504000     -2.758170000     -2.655228000
H        2.476802000     -3.388872000     -3.432482000
C        0.727860000     -2.490225000     -2.649672000
C       -0.153986000     -3.075035000     -3.714575000
H       -0.646625000     -2.271518000     -4.263731000
H        0.391333000     -3.696712000     -4.418449000
H       -0.939384000     -3.668595000     -3.246863000

49
Mg
Mg       0.010321000      0.006749000      0.981912000
O        1.584369000      0.380289000     -0.163650000
O        0.104464000      1.747607000      1.859473000
O        3.174048000      1.690771000     -1.100904000
C        4.219159000     -0.525790000     -1.272477000
H        4.970332000     -0.183708000     -0.562615000
H        4.703007000     -1.207079000     -1.971186000
H        3.454187000     -1.073043000     -0.733597000
C        2.515134000      0.234120000     -2.975542000
H        1.744155000     -0.326069000     -2.459681000
H        2.924168000     -0.390204000     -3.768765000
H        2.061686000      1.109293000     -3.437839000
C        4.727605000      1.374584000     -2.808534000
H        4.321825000      2.238044000     -3.331379000
H        5.171691000      0.704764000     -3.542268000
H        5.511547000      1.718619000     -2.137433000
C        3.636364000      0.650815000     -2.036917000
C        2.179020000      1.492414000     -0.222283000
C        1.907302000      2.625059000      0.576369000
H        2.523912000      3.492012000      0.404128000
C        0.921474000      2.690731000      1.552046000
C        0.763628000      3.959170000      2.339566000
H       -0.252993000      4.333649000      2.222962000
H        1.465484000      4.732733000      2.041802000
H        0.898574000      3.743978000      3.399385000
O       -1.570125000     -0.397840000     -0.145133000
O       -0.085996000     -1.704992000      1.913184000
O       -3.176166000     -1.727833000     -1.025720000
C       -4.212279000      0.487268000     -1.253252000
H       -3.440025000      1.044064000     -0.734913000
H       -4.696816000      1.152109000     -1.967084000
H       -4.960443000      0.168968000     -0.529297000
C       -2.528294000     -0.332206000     -2.949728000
H       -2.085705000     -1.223618000     -3.391254000
H       -2.941346000      0.271912000     -3.756375000
H       -1.748196000      0.237062000     -2.457985000
C       -4.744999000     -1.454831000     -2.727556000
H       -5.524256000     -1.773186000     -2.038659000
H       -5.192060000     -0.804665000     -3.476966000
H       -4.349144000     -2.336083000     -3.227763000
C       -3.642416000     -0.714257000     -1.988370000
C       -2.173237000     -1.506881000     -0.161528000
C       -1.903884000     -2.613464000      0.673703000
H       -2.528167000     -3.481108000      0.536140000
C       -0.911956000     -2.652077000      1.644617000
C       -0.758854000     -3.892592000      2.476378000
H       -0.891419000     -3.638903000      3.527990000
H       -1.465008000     -4.672732000      2.207348000
H        0.255741000     -4.275987000      2.372135000

49
Co
Co       0.025791000      0.019819000      0.762620000
O        1.555009000      0.393634000     -0.381429000
O       -0.009611000      1.687766000      1.691076000
O        3.242200000      1.711730000     -1.103997000
C        4.177011000     -0.546547000     -1.382712000
H        4.876327000     -0.309396000     -0.582939000
H        4.688092000     -1.191739000     -2.095863000
H        3.340074000     -1.092516000     -0.962842000
C        2.663404000      0.460977000     -3.138951000
H        1.809190000     -0.064339000     -2.727099000
H        3.089447000     -0.145914000     -3.936812000
H        2.322657000      1.398423000     -3.575512000
C        4.916427000      1.440294000     -2.701729000
H        4.605746000      2.375364000     -3.162726000
H        5.372299000      0.814245000     -3.466093000
H        5.666542000      1.662766000     -1.945735000
C        3.726496000      0.723690000     -2.084877000
C        2.187503000      1.486576000     -0.304843000
C        1.904982000      2.562112000      0.562763000
H        2.560325000      3.414660000      0.488560000
C        0.867822000      2.608686000      1.480168000
C        0.702447000      3.830268000      2.336474000
H       -0.293763000      4.246204000      2.190493000
H        1.442447000      4.594955000      2.119492000
H        0.777406000      3.549912000      3.386705000
O       -1.546885000     -0.403677000     -0.298049000
O        0.103356000     -1.607865000      1.759227000
O       -3.256742000     -1.752534000     -0.900433000
C       -4.219923000      0.487222000     -1.220133000
H       -3.372806000      1.056230000     -0.854723000
H       -4.767071000      1.102068000     -1.933365000
H       -4.882857000      0.272117000     -0.384012000
C       -2.764279000     -0.566775000     -2.997563000
H       -2.429012000     -1.515718000     -3.413001000
H       -3.225408000      0.007484000     -3.800058000
H       -1.901983000     -0.019139000     -2.635060000
C       -4.990383000     -1.548982000     -2.443313000
H       -5.709187000     -1.754951000     -1.652840000
H       -5.481845000     -0.951908000     -3.208821000
H       -4.688364000     -2.495286000     -2.886912000
C       -3.784985000     -0.802505000     -1.896152000
C       -2.171612000     -1.494433000     -0.153776000
C       -1.848249000     -2.535014000      0.741501000
H       -2.500731000     -3.393061000      0.725220000
C       -0.774423000     -2.541468000      1.616836000
C       -0.563878000     -3.730423000      2.508432000
H       -0.596109000     -3.413688000      3.550446000
H       -1.306115000     -4.507245000      2.350492000
H        0.428639000     -4.144438000      2.334343000

25
Li
Li       1.707182000     -2.191041000     -0.048081000
O        0.114470000     -1.277279000     -0.008280000
O        2.994166000     -0.928254000     -0.045778000
O       -0.964517000      0.725360000      0.037555000
C       -2.549309000     -0.660360000     -1.229686000
H       -2.340990000     -0.046706000     -2.104486000
H       -3.594035000     -0.966100000     -1.273183000
H       -1.927577000     -1.547738000     -1.270657000
C       -2.519421000     -0.702826000      1.294829000
H       -1.911247000     -1.600554000      1.282997000
H       -3.567141000     -0.993246000      1.363650000
H       -2.270701000     -0.124824000      2.183147000
C       -3.202806000      1.362211000      0.074355000
H       -3.013006000      1.954799000      0.966926000
H       -4.249204000      1.062136000      0.074904000
H       -3.023775000      1.989563000     -0.796354000
C       -2.305055000      0.134762000      0.043578000
C        0.167462000     -0.018517000      0.009029000
C        1.333697000      0.780652000      0.002830000
H        1.178706000      1.847634000      0.020280000
C        2.644112000      0.301978000     -0.023031000
C        3.768556000      1.305362000     -0.025237000
H        4.411753000      1.127124000      0.836492000
H        3.422538000      2.335332000     -0.002912000
H        4.383127000      1.155825000     -0.912938000

49
Ni
Ni       0.009138000      0.017506000      1.417751000
O        1.488847000      0.260248000      0.182204000
O       -0.020000000      1.826307000      1.986932000
O        2.823626000      1.501401000     -1.147804000
C        3.990199000     -0.665019000     -1.122208000
H        4.801587000     -0.181475000     -0.581111000
H        4.423942000     -1.424778000     -1.771183000
H        3.336333000     -1.153186000     -0.409076000
C        2.037202000     -0.261081000     -2.671287000
H        1.373912000     -0.761904000     -1.975241000
H        2.381063000     -0.990117000     -3.404094000
H        1.475087000      0.507256000     -3.199635000
C        4.172079000      0.994786000     -2.979111000
H        3.645293000      1.744133000     -3.566221000
H        4.564390000      0.239955000     -3.657420000
H        5.009813000      1.476796000     -2.479491000
C        3.239039000      0.348922000     -1.968388000
C        1.928289000      1.393876000     -0.152677000
C        1.587948000      2.630070000      0.434564000
H        2.085908000      3.504259000      0.047928000
C        0.678688000      2.773465000      1.467168000
C        0.441470000      4.129478000      2.064660000
H       -0.612747000      4.389315000      1.975755000
H        1.040614000      4.902445000      1.592321000
H        0.672720000      4.102210000      3.128962000
O       -1.473305000     -0.260320000      0.192664000
O        0.035068000     -1.771300000      2.045296000
O       -2.819296000     -1.540372000     -1.088543000
C       -3.986560000      0.625077000     -1.113525000
H       -3.326139000      1.130133000     -0.418395000
H       -4.424221000      1.368516000     -1.778521000
H       -4.794541000      0.157162000     -0.553986000
C       -2.050466000      0.176464000     -2.672026000
H       -1.495107000     -0.606460000     -3.185769000
H       -2.402523000      0.885820000     -3.420101000
H       -1.378429000      0.695252000     -1.997971000
C       -4.188230000     -1.088693000     -2.918401000
H       -5.017723000     -1.558322000     -2.393818000
H       -4.592254000     -0.354224000     -3.612149000
H       -3.667418000     -1.853069000     -3.491267000
C       -3.244045000     -0.412648000     -1.938292000
C       -1.918930000     -1.402767000     -0.101755000
C       -1.581072000     -2.619893000      0.525481000
H       -2.084519000     -3.504449000      0.170904000
C       -0.669289000     -2.732326000      1.559673000
C       -0.437310000     -4.068128000      2.202958000
H       -0.670392000     -4.003729000      3.265323000
H       -1.038471000     -4.854711000      1.756366000
H        0.616153000     -4.334242000      2.125040000
