 Absorption of formic acid onto a calcite surface
         0         3
  50.000000000000000  0.000000000000000   0.000000000000000 
  0.000000000000000   24.017500000000000  0.000000000000000 
  0.000000000000000   -9.606956000000000  24.164536000000000
Ca             1   
   0.014000000000000   -7.21400000000000   18.90500000000000
Ca             2   
   0.014000000000000   -7.19700000000000   22.93199999999999
Ca             3   
   0.014000000000000   -2.39300000000000   14.87800000000000
Ca             4   
   0.014000000000000   2.393000000000000   2.795000000000000
Ca             5   
   0.014000000000000   -2.39300000000000   6.823000000000000
Ca             6   
   0.014000000000000   -2.41000000000000   10.85000000000000
Ca             7   
   3.027000000000000   -4.80200000000000   21.86199999999999
Ca             8   
   3.027000000000000   -0.00200000000000   1.725000000000000
Ca             9   
   3.027000000000000   -4.80500000000000   17.83500000000000
Ca             10  
   3.027000000000000   0.002000000000000   5.752000000000000
Ca             11  
   3.027000000000000   -0.00200000000000   9.779999999999999
Ca             12  
   3.027000000000000   -4.80200000000000   13.80700000000000
Ca             13  
   6.028000000000000   2.399000000000000   0.525000000000000
Ca             14  
   6.028000000000000   2.405000000000000   4.553000000000000
Ca             15  
   6.028000000000000   -7.20200000000000   20.66199999999999
Ca             16  
   6.028000000000000   -2.40500000000000   8.580000000000000
Ca             17  
   6.028000000000000   -2.39900000000000   12.60800000000000
Ca             18  
   6.028000000000000   -2.40500000000000   16.63500000000000
Ca             19  
   9.053000000000001   0.002000000000000   3.411000000000000
Ca             20  
   9.053000000000001   -0.00200000000000   7.438000000000000
Ca             21  
   9.053000000000001   -4.80500000000000   23.54799999999999
Ca             22  
   9.053000000000001   0.002000000000000   11.46599999999999
Ca             23  
   9.053000000000001   -4.80500000000000   15.49300000000000
Ca             24  
   9.053000000000001   -4.80200000000000   19.52100000000000
Ca             25  
   12.06400000000000   -2.40300000000000   6.264000000000000
Ca             26  
   12.06400000000000   -2.40100000000000   10.29200000000000
Ca             27  
   12.06400000000000   2.403000000000000   2.237000000000000
Ca             28  
   12.06400000000000   -2.40300000000000   14.31900000000000
Ca             29  
   12.06400000000000   -7.20400000000000   18.34600000000000
Ca             30  
   12.06400000000000   -7.20600000000000   22.37399999999999
Ca             31  
   15.08400000000000   0.001000000000000   9.135000000000000
Ca             32  
   15.08400000000000   -4.80400000000000   13.16200000000000
Ca             33  
   15.08400000000000   -0.00100000000000   5.107000000000000
Ca             34  
   15.08400000000000   -4.80300000000000   17.19000000000000
Ca             35  
   15.08400000000000   -4.80400000000000   21.21699999999999
Ca             36  
   15.08400000000000   0.001000000000000   1.080000000000000
Ca             37  
   0.014000000000000   -2.41000000000000   18.90500000000000
Ca             38  
   0.014000000000000   -2.39300000000000   22.93199999999999
Ca             39  
   0.014000000000000   2.410000000000000   14.87800000000000
Ca             40  
   0.014000000000000   7.197000000000000   2.795000000000000
Ca             41  
   0.014000000000000   2.410000000000000   6.823000000000000
Ca             42  
   0.014000000000000   2.393000000000000   10.85000000000000
Ca             43  
   3.027000000000000   0.002000000000000   21.86199999999999
Ca             44  
   3.027000000000000   4.802000000000000   1.725000000000000
Ca             45  
   3.027000000000000   -0.00200000000000   17.83500000000000
Ca             46  
   3.027000000000000   4.805000000000000   5.752000000000000
Ca             47  
   3.027000000000000   4.802000000000000   9.779999999999999
Ca             48  
   3.027000000000000   0.002000000000000   13.80700000000000
Ca             49  
   6.028000000000000   7.202000000000000   0.525000000000000
Ca             50  
   6.028000000000000   7.208000000000000   4.553000000000000
Ca             51  
   6.028000000000000   -2.39900000000000   20.66199999999999
Ca             52  
   6.028000000000000   2.399000000000000   8.580000000000000
Ca             53  
   6.028000000000000   2.405000000000000   12.60800000000000
Ca             54  
   6.028000000000000   2.399000000000000   16.63500000000000
Ca             55  
   9.053000000000001   4.805000000000000   3.411000000000000
Ca             56  
   9.053000000000001   4.802000000000000   7.438000000000000
Ca             57  
   9.053000000000001   -0.00200000000000   23.54799999999999
Ca             58  
   9.053000000000001   4.805000000000000   11.46599999999999
Ca             59  
   9.053000000000001   -0.00200000000000   15.49300000000000
Ca             60  
   9.053000000000001   0.002000000000000   19.52100000000000
Ca             61  
   12.06400000000000   2.401000000000000   6.264000000000000
Ca             62  
   12.06400000000000   2.403000000000000   10.29200000000000
Ca             63  
   12.06400000000000   7.206000000000000   2.237000000000000
Ca             64  
   12.06400000000000   2.401000000000000   14.31900000000000
Ca             65  
   12.06400000000000   -2.40100000000000   18.34600000000000
Ca             66  
   12.06400000000000   -2.40300000000000   22.37399999999999
Ca             67  
   15.08400000000000   4.804000000000000   9.135000000000000
Ca             68  
   15.08400000000000   -0.00100000000000   13.16200000000000
Ca             69  
   15.08400000000000   4.803000000000000   5.107000000000000
Ca             70  
   15.08400000000000   0.001000000000000   17.19000000000000
Ca             71  
   15.08400000000000   -0.00100000000000   21.21699999999999
Ca             72  
   15.08400000000000   4.804000000000000   1.080000000000000
Ca             73  
   0.014000000000000   2.393000000000000   18.90500000000000
Ca             74  
   0.014000000000000   2.410000000000000   22.93199999999999
Ca             75  
   0.014000000000000   7.214000000000000   14.87800000000000
Ca             76  
   0.014000000000000   12.00000000000000   2.795000000000000
Ca             77  
   0.014000000000000   7.214000000000000   6.823000000000000
Ca             78  
   0.014000000000000   7.197000000000000   10.85000000000000
Ca             79  
   3.027000000000000   4.805000000000000   21.86199999999999
Ca             80  
   3.027000000000000   9.605000000000000   1.725000000000000
Ca             81  
   3.027000000000000   4.802000000000000   17.83500000000000
Ca             82  
   3.027000000000000   9.609000000000000   5.752000000000000
Ca             83  
   3.027000000000000   9.605000000000000   9.779999999999999
Ca             84  
   3.027000000000000   4.805000000000000   13.80700000000000
Ca             85  
   6.028000000000000   12.00600000000000   0.525000000000000
Ca             86  
   6.028000000000000   12.01200000000000   4.553000000000000
Ca             87  
   6.028000000000000   2.405000000000000   20.66199999999999
Ca             88  
   6.028000000000000   7.202000000000000   8.580000000000000
Ca             89  
   6.028000000000000   7.208000000000000   12.60800000000000
Ca             90  
   6.028000000000000   7.202000000000000   16.63500000000000
Ca             91  
   9.053000000000001   9.609000000000000   3.411000000000000
Ca             92  
   9.053000000000001   9.605000000000000   7.438000000000000
Ca             93  
   9.053000000000001   4.802000000000000   23.54799999999999
Ca             94  
   9.053000000000001   9.609000000000000   11.46599999999999
Ca             95  
   9.053000000000001   4.802000000000000   15.49300000000000
Ca             96  
   9.053000000000001   4.805000000000000   19.52100000000000
Ca             97  
   12.06400000000000   7.204000000000000   6.264000000000000
Ca             98  
   12.06400000000000   7.206000000000000   10.29200000000000
Ca             99  
   12.06400000000000   12.01000000000000   2.237000000000000
Ca             100 
   12.06400000000000   7.204000000000000   14.31900000000000
Ca             101 
   12.06400000000000   2.403000000000000   18.34600000000000
Ca             102 
   12.06400000000000   2.401000000000000   22.37399999999999
Ca             103 
   15.08400000000000   9.608000000000001   9.135000000000000
Ca             104 
   15.08400000000000   4.803000000000000   13.16200000000000
Ca             105 
   15.08400000000000   9.606999999999999   5.107000000000000
Ca             106 
   15.08400000000000   4.804000000000000   17.19000000000000
Ca             107 
   15.08400000000000   4.803000000000000   21.21699999999999
Ca             108 
   15.08400000000000   9.608000000000001   1.080000000000000
Ca             109 
   0.014000000000000   7.197000000000000   18.90500000000000
Ca             110 
   0.014000000000000   7.214000000000000   22.93199999999999
Ca             111 
   0.014000000000000   12.01699999999999   14.87800000000000
Ca             112 
   0.014000000000000   16.80399999999999   2.795000000000000
Ca             113 
   0.014000000000000   12.01699999999999   6.823000000000000
Ca             114 
   0.014000000000000   12.00000000000000   10.85000000000000
Ca             115 
   3.027000000000000   9.609000000000000   21.86199999999999
Ca             116 
   3.027000000000000   14.40900000000000   1.725000000000000
Ca             117 
   3.027000000000000   9.605000000000000   17.83500000000000
Ca             118 
   3.027000000000000   14.41200000000000   5.752000000000000
Ca             119 
   3.027000000000000   14.40900000000000   9.779999999999999
Ca             120 
   3.027000000000000   9.609000000000000   13.80700000000000
Ca             121 
   6.028000000000000   16.80900000000000   0.525000000000000
Ca             122 
   6.028000000000000   16.81500000000000   4.553000000000000
Ca             123 
   6.028000000000000   7.208000000000000   20.66199999999999
Ca             124 
   6.028000000000000   12.00600000000000   8.580000000000000
Ca             125 
   6.028000000000000   12.01200000000000   12.60800000000000
Ca             126 
   6.028000000000000   12.00600000000000   16.63500000000000
Ca             127 
   9.053000000000001   14.41200000000000   3.411000000000000
Ca             128 
   9.053000000000001   14.40900000000000   7.438000000000000
Ca             129 
   9.053000000000001   9.605000000000000   23.54799999999999
Ca             130 
   9.053000000000001   14.41200000000000   11.46599999999999
Ca             131 
   9.053000000000001   9.605000000000000   15.49300000000000
Ca             132 
   9.053000000000001   9.609000000000000   19.52100000000000
Ca             133 
   12.06400000000000   12.00799999999999   6.264000000000000
Ca             134 
   12.06400000000000   12.01000000000000   10.29200000000000
Ca             135 
   12.06400000000000   16.81299999999999   2.237000000000000
Ca             136 
   12.06400000000000   12.00799999999999   14.31900000000000
Ca             137 
   12.06400000000000   7.206000000000000   18.34600000000000
Ca             138 
   12.06400000000000   7.204000000000000   22.37399999999999
Ca             139 
   15.08400000000000   14.41100000000000   9.135000000000000
Ca             140 
   15.08400000000000   9.606999999999999   13.16200000000000
Ca             141 
   15.08400000000000   14.41000000000000   5.107000000000000
Ca             142 
   15.08400000000000   9.608000000000001   17.19000000000000
Ca             143 
   15.08400000000000   9.606999999999999   21.21699999999999
Ca             144 
   15.08400000000000   14.41100000000000   1.080000000000000
Ca             145 
   0.014000000000000   12.00000000000000   18.90500000000000
Ca             146 
   0.014000000000000   12.01699999999999   22.93199999999999
Ca             147 
   0.014000000000000   16.82100000000000   14.87800000000000
Ca             148 
   0.014000000000000   21.60699999999999   2.795000000000000
Ca             149 
   0.014000000000000   16.82100000000000   6.823000000000000
Ca             150 
   0.014000000000000   16.80399999999999   10.85000000000000
Ca             151 
   3.027000000000000   14.41200000000000   21.86199999999999
Ca             152 
   3.027000000000000   19.21200000000000   1.725000000000000
Ca             153 
   3.027000000000000   14.40900000000000   17.83500000000000
Ca             154 
   3.027000000000000   19.21600000000000   5.752000000000000
Ca             155 
   3.027000000000000   19.21200000000000   9.779999999999999
Ca             156 
   3.027000000000000   14.41200000000000   13.80700000000000
Ca             157 
   6.028000000000000   21.61300000000000   0.525000000000000
Ca             158 
   6.028000000000000   21.61900000000000   4.553000000000000
Ca             159 
   6.028000000000000   12.01200000000000   20.66199999999999
Ca             160 
   6.028000000000000   16.80900000000000   8.580000000000000
Ca             161 
   6.028000000000000   16.81500000000000   12.60800000000000
Ca             162 
   6.028000000000000   16.80900000000000   16.63500000000000
Ca             163 
   9.053000000000001   19.21600000000000   3.411000000000000
Ca             164 
   9.053000000000001   19.21200000000000   7.438000000000000
Ca             165 
   9.053000000000001   14.40900000000000   23.54799999999999
Ca             166 
   9.053000000000001   19.21600000000000   11.46599999999999
Ca             167 
   9.053000000000001   14.40900000000000   15.49300000000000
Ca             168 
   9.053000000000001   14.41200000000000   19.52100000000000
Ca             169 
   12.06400000000000   16.81100000000000   6.264000000000000
Ca             170 
   12.06400000000000   16.81299999999999   10.29200000000000
Ca             171 
   12.06400000000000   21.61700000000000   2.237000000000000
Ca             172 
   12.06400000000000   16.81100000000000   14.31900000000000
Ca             173 
   12.06400000000000   12.01000000000000   18.34600000000000
Ca             174 
   12.06400000000000   12.00799999999999   22.37399999999999
Ca             175 
   15.08400000000000   19.21500000000000   9.135000000000000
Ca             176 
   15.08400000000000   14.41000000000000   13.16200000000000
Ca             177 
   15.08400000000000   19.21399999999999   5.107000000000000
Ca             178 
   15.08400000000000   14.41100000000000   17.19000000000000
Ca             179 
   15.08400000000000   14.41000000000000   21.21699999999999
Ca             180 
   15.08400000000000   19.21500000000000   1.080000000000000
C_1            181 
   -0.00193023000000   0.001116692000000   0.817101200000000
O_C            182 
   -0.61953462100000   0.695875876000000   0.067345939000000
O_C            183 
   0.741140664000000   0.511129672000000   1.610162903000000
O_C            184 
   -0.09499548900000   -1.19304201600000   0.778575800000000
C_1            185 
   -0.00193022600000   -4.80462908400000   12.89933689000000
O_C            186 
   -0.09499546900000   -3.61046799000000   12.86081150200000
O_C            187 
   0.741140668000000   -5.31464208100000   13.69239857700000
O_C            188 
   -0.61953463500000   -5.49938586400000   12.14958163300000
C_1            189 
   -0.00193022800000   0.001116701000000   8.871924996000001
O_C            190 
   -0.61953463600000   0.695875878000000   8.122169746999999
O_C            191 
   -0.09499547800000   -1.19304439400000   8.833399599000000
O_C            192 
   0.741140673000000   0.511129688000000   9.664986686000001
C_1            193 
   -0.00193022600000   -4.80239568700000   16.92674878800000
O_C            194 
   -0.61953463500000   -4.10763652500000   16.17699352800000
O_C            195 
   -0.09499546500000   -5.99655678100000   16.88822340400000
O_C            196 
   0.741140666000000   -4.29238268600000   17.71981047399999
C_1            197 
   -0.00193022700000   -4.80462908300000   20.95416068400000
O_C            198 
   -0.61953464100000   -5.49938824300000   20.20440542700000
O_C            199 
   -0.09499546500000   -3.61046798900000   20.91563530199999
O_C            200 
   0.741140668000000   -5.31464208700000   21.74722236499999
C_1            201 
   -0.00193023100000   -0.00111670100000   4.844513104000000
O_C            202 
   -0.61953463200000   -0.69587589000000   4.094757859000000
O_C            203 
   -0.09499549200000   1.193044394000000   4.805987698000000
O_C            204 
   0.741140674000000   -0.51112967600000   5.637574800000000
C_1            205 
   3.029161415000000   2.386623997000000   3.699464085000000
O_C            206 
   2.283097964000000   2.944399064000000   2.948464785000000
O_C            207 
   3.048479186000000   1.190831203000000   3.739497660000000
O_C            208 
   3.756713444000000   3.021809454000000   4.405736127000000
C_1            209 
   3.029161415000000   -2.38662399700000   15.78169978300000
O_C            210 
   2.283097967000000   -2.94439907200000   15.03070048600000
O_C            211 
   3.756713444000000   -3.02180944600000   16.48797182999999
O_C            212 
   3.048479181000000   -1.19083359000000   15.82173335000000
C_1            213 
   3.029161416000000   -2.41688838900000   11.75428788200000
O_C            214 
   2.283097967000000   -1.85911331800000   11.00328858400000
O_C            215 
   3.048479186000000   -3.61268118300000   11.79432145300000
O_C            216 
   3.756713444000000   -1.78170293500000   12.46055992800000
C_1            217 
   3.029161414000000   -7.22040077500000   19.80911168300000
O_C            218 
   2.283097968000000   -6.66262569800000   19.05811238600000
O_C            219 
   3.756713443000000   -6.58521532700000   20.51538373200000
O_C            220 
   3.048479179000000   -8.41619118200000   19.84914524899999
C_1            221 
   3.029161411000000   -7.19013638500000   23.83652358599999
O_C            222 
   2.283097964000000   -7.74791146400000   23.08552428999999
O_C            223 
   3.048479172000000   -5.99434359200000   23.87655715200000
O_C            224 
   3.756713442000000   -7.82532199800000   24.54280083500000
C_1            225 
   3.029161418000000   -2.38662399600000   7.726875982000000
O_C            226 
   3.048479192000000   -1.19083120300000   7.766909558000000
O_C            227 
   3.756713444000000   -3.02180945600000   8.433148024999999
O_C            228 
   2.283097966000000   -2.94439667500000   6.975876682000000
C_1            229 
   6.034095062000000   -0.00015108100000   6.579415610000000
O_C            230 
   5.289809195000000   0.612203732000000   5.870200818000000
O_C            231 
   6.021122126000000   -1.19674735100000   6.568834193000000
O_C            232 
   6.788838954000000   0.584400542000000   7.300883785000000
C_1            233 
   6.034095059000000   -4.80336130400000   18.66165130900000
O_C            234 
   5.289809191000000   -5.41571611500000   17.95243651599999
O_C            235 
   6.021122126000000   -3.60676503400000   18.65106989199999
O_C            236 
   6.788838951000000   -5.38791292900000   19.38311948200000
C_1            237 
   6.034095060000000   -4.80366346800000   14.63423940999999
O_C            238 
   5.289809192000000   -4.19130865600000   13.92502461700000
O_C            239 
   6.788838953000000   -4.21911184300000   15.35570758299999
O_C            240 
   6.021122126000000   -6.00025735100000   14.62365799300000
C_1            241 
   6.034095058000000   -4.80366346800000   22.68906320800000
O_C            242 
   5.289809190000000   -4.19130865700000   21.97984841599999
O_C            243 
   6.021122124000000   -6.00025973800000   22.67848179199999
O_C            244 
   6.788838952000000   -4.21911423100000   23.41053137999999
C_1            245 
   6.034095061000000   0.000151082000000   2.552003710000000
O_C            246 
   5.289809193000000   -0.61220372800000   1.842788916000000
O_C            247 
   6.021122127000000   1.196747353000000   2.541422294000000
O_C            248 
   6.788838954000000   -0.58440054300000   3.273471882000000
C_1            249 
   6.034095061000000   0.000151081000000   10.60682751100000
O_C            250 
   5.289809193000000   -0.61220373200000   9.897612719000000
O_C            251 
   6.788838954000000   -0.58440054100000   11.32829568500000
O_C            252 
   6.021122126000000   1.196744965000000   10.59624609199999
C_1            253 
   9.049449727000001   -2.40272611800000   9.444208747999999
O_C            254 
   8.295101082000000   -1.81248435300000   8.726836585999999
O_C            255 
   9.056124593000000   -3.59937549000000   9.450633722999999
O_C            256 
   9.798497326000000   -1.79663303600000   10.15394953899999
C_1            257 
   9.049449726000001   -7.20429865500000   21.52644444599999
O_C            258 
   8.295101082000000   -7.79454042100000   20.80907228399999
O_C            259 
   9.056124590000000   -6.00764928300000   21.53286942000000
O_C            260 
   9.798497325000000   -7.81039173600000   22.23618523700000
C_1            261 
   9.049449726000001   -2.40272611800000   17.49903254799999
O_C            262 
   9.056124591000000   -3.59937549000000   17.50545752100000
O_C            263
   8.295101082000000   -1.81248673900000   16.78166038499999
O_C            264 
   9.798497325000000   -1.79663542400000   18.20877333900000
C_1            265 
   9.049449726000001   2.400786269000000   1.389384949000000
O_C            266 
   8.295101082000000   2.991028034000000   0.672012786000000
O_C            267 
   9.056124591000000   1.204136897000000   1.395809924000000
O_C            268 
   9.798497325000000   3.006879350000000   2.099125740000000
C_1            269 
   9.049449726000001   2.402726119000000   5.416796849000000
O_C            270 
   8.295101083000000   1.812484354000000   4.699424686000000
O_C            271 
   9.798497326000000   1.796633037000000   6.126537639000000
O_C            272 
   9.056124592000000   3.599373104000000   5.423221823000000
C_1            273 
   9.049449727000001   -2.40078626800000   13.47162064800000
O_C            274 
   8.295101083000000   -2.99102803300000   12.75424848500000
O_C            275 
   9.056124592000000   -1.20413689600000   13.47804562200000
O_C            276 
   9.798497326000000   -3.00687935000000   14.18136143900000
C_1            277 
   12.06635765899999   -4.80312934400000   12.30934419600000
O_C            278 
   11.31659610200000   -4.20048672800000   11.59750453200000
O_C            279 
   12.81902083900000   -4.20894844900000   13.02518560899999
O_C            280 
   12.06267524000000   -5.99979591800000   12.30598155000000
C_1            281 
   12.06635765899999   -0.00038304100000   0.227108498000000
O_C            282 
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