DL_POLY: Potassium Chloride Test Case                                           
         2         3      2000    0.5000000000E-02
       18.6960000000        0.0000000000        0.0000000000
        0.0000000000       18.6960000000        0.0000000000
        0.0000000000        0.0000000000       18.6960000000
K+               1
    -7.608595309        -7.897790000        -7.892053559    
     1.056610291        -1.218664448         3.345828610    
    -1979.558687         739.7961625         1027.996603    
K+               2
    -4.678562643        -4.509858530        -7.813252872    
   -0.7078383910         1.220785303       -0.9440783885    
     212.7300659        -4290.721728         1363.866117    
K+               3
    -7.821414265        -4.635443539        -4.732164540    
     2.637614561        0.5778767520E-01    -1.704765568    
     150.3309776        -812.6932914         1429.413120    
K+               4
    -4.577735234        -7.808222424        -4.540282303    
     4.950411107         3.576253827        0.2276058039    
    -782.7309730         1322.553499        -205.1240756    
Cl-              5
    -7.810782981        -4.845250366        -7.815286768    
     1.643324971       -0.6479194620         3.393130560    
     407.2394357         1675.508460         748.2506938    
Cl-              6
    -4.678039981        -7.803198944        -7.914051671    
     2.003851971        -1.269110532       -0.9251356790    
     306.4792660         709.4909386         98.90360150    
Cl-              7
    -7.889455346        -7.904352511        -4.448083353    
     2.013627346        0.8587041079       -0.5613143964    
     3726.398590         644.3070399        -2155.119193    
Cl-              8
    -4.646280934        -4.769272079        -4.622665266    
    0.5447023240         4.751003358        -4.106030916    
    -359.6031696         2155.862222        -1103.990984    
K+               9
    -1.545264747        -7.651753978        -7.781300479    
     2.597139283        0.7190854570        -1.049800768    
    -319.0141879        -1611.925657        -424.3333308    
K+              10
     1.731257415        -4.560044573        -7.928264850    
    -1.685950185        0.2436124790       -0.2797192489    
    -2441.629591        -81.27424492         1254.132427    
K+              11
    -1.337446825        -4.751455875        -4.444011381    
     1.193752884         2.206436650         2.167388062    
    -2416.105833         1334.862420        -1009.324602    
K+              12
     1.595754787        -7.803377699        -4.802347904    
    0.8097682999        0.7779839376       -0.5033768585    
    -1027.206072         38.87327694         796.4832056    
Cl-             13
    -1.455034758        -4.665584097        -7.867189305    
     1.059194570       -0.6107144820        -2.259811737    
    -2325.665842         197.2706229         712.0980484    
Cl-             14
     1.509860741        -7.791568700        -7.812970555    
   -0.3720683905       -0.5306658772         1.332506915    
     1349.319418        -344.3973352         994.7244626    
Cl-             15
    -1.606941519        -7.747051271        -4.408492797    
     1.026278033       -0.2561345488         2.579732616    
     2118.090916        -148.6398346        -2337.839030    
Cl-             16
     1.555779384        -4.734423640        -4.589537459    
   -0.9064092471E-01    0.9639667370E-01    -2.967073296    
     2007.507119        -617.0472878        -1220.140350    
K+              17
     4.774035075        -7.780485696        -7.803380233    
     1.401482876        -2.597952646         5.054868293    
    -1292.745707        -229.6948472        -275.5621067    
K+              18
     7.741931796        -4.723370177        -7.854136561    
    -1.463256418        -2.197755319         1.758050487    
     1162.586078         525.8347565         1962.049792    
K+              19
     4.722669157        -4.836873888        -4.623241315    
    -2.900133684        0.5242885137         2.379041494    
    -5.966184055         2428.434498        -1174.995433    
K+              20
     8.047740763        -7.922180471        -4.641421371    
   -0.4155286726        0.7254104246         2.458389322    
    -3330.923827         200.6852196         191.0426973    
Cl-             21
     4.730606424        -4.675254579        -7.776832036    
    -4.072222966        -1.553900974        -1.169906653    
     678.8310494        -977.5794673        -912.0282218    
Cl-             22
     7.949676712        -7.813314535        -7.637871072    
   -0.4791106912E-01     2.002556513        -1.058079024    
    -1977.133652         336.8961747        -2170.835927    
Cl-             23
     4.682019993        -7.873925185        -4.863205054    
    -1.389459005        -1.850229529       -0.7698641261E-01
     555.7310175         358.2657749         1952.438075    
Cl-             24
     7.842304113        -4.428548631        -4.665443815    
     1.409399293         1.602394252       -0.2843646985    
    -863.3442386        -2796.480543        -381.9989236    
K+              25
    -7.737181801        -1.538229136        -7.887560876    
     1.138353045        0.5625782770        -3.951191025    
    -474.3206742         601.8259963         1714.309650    
K+              26
    -4.545935009         1.554820685        -7.847944433    
     4.044152402       -0.8951965388E-01     1.165338653    
    -1313.498696         668.2962651         1492.761632    
K+              27
    -7.774003931         1.528719472        -4.673848330    
   -0.7547254728       -0.4289333390         1.466319590    
     329.9876820         2514.138146        -19.43321467    
K+              28
    -4.822772518        -1.577790349        -4.367661177    
     1.466857798         4.298674588       -0.9386800648    
     3200.583972         1290.328815        -4195.351338    
Cl-             29
    -7.634125587         1.535236268        -7.896243426    
    -2.097369090        -1.051633143       -0.2489096719    
    -1775.449549        -392.7332510         1658.525741    
Cl-             30
    -4.757195290        -1.667766885        -7.750476514    
     2.041353647       -0.4065575794        0.1233217708    
     160.4342805         855.1629136        -1010.720470    
Cl-             31
    -7.668649831        -1.361023406        -4.669685813    
     1.637924404        0.2124673770E-01   -0.3256150253    
    -2262.679933        -2508.748554        -577.3286785    
Cl-             32
    -4.389710282         1.643577538        -4.593625814    
   -0.6406284209         2.852651415         2.948994549    
    -5355.772375        -386.6486546        -735.7572705    
K+              33
    -1.826947166        -1.644135280        -7.610851887    
   -0.2368930433        0.1601309140        -1.542700032    
     3828.034923         1171.817312        -483.6047417    
K+              34
     1.410036342         1.522062643        -7.964357743    
    -3.366507556        0.4734301578       -0.1937031465    
     818.8894199        -987.6426180         457.8598090    
K+              35
    -1.581444367         1.620343568        -4.544101305    
     1.432760974       -0.8403033043        -1.250471131    
     2267.041400        -736.5609596        -587.0224606    
K+              36
     1.664803900        -1.403261352        -4.699055725    
     1.050712659         1.570536363         1.873234965    
    -2428.733975        -622.8385586        -601.8064371    
Cl-             37
    -1.650145257         1.536485153        -8.064646794    
    0.5293939253         1.839079871        -2.611745848    
     1160.026258         147.4116775         1692.589796    
Cl-             38
     1.498540328        -1.518858310        -7.745683193    
     1.076232961        0.5246885871        -2.017935638    
     615.9332538        -185.8873141        -1160.156603    
Cl-             39
    -1.561487104        -1.472859403        -4.661162753    
     2.513383569        -3.600666843        0.1128064756    
    -589.3240598        -2072.281484         1227.710744    
Cl-             40
     1.449736082         1.711128067        -4.734407724    
    -2.145193901        -3.228962550        0.4792301260    
     2453.036358        -1369.145668         961.5272940    
K+              41
     4.810662253        -1.573093295        -7.826245640    
    0.9217871835        -1.263557993         2.245496847    
    -2832.851443         749.4520098         446.6942537    
K+              42
     7.589583530         1.422366551        -7.792728209    
   -0.5143443938       -0.5759185064         1.634189914    
     685.8279421         2622.349011         181.4113861    
K+              43
     4.637623056         1.555291679        -4.475357744    
     1.304315450         1.026587574         1.445743362    
     451.9063431         341.8730631        -2293.136652    
K+              44
     7.770157785        -1.510970702        -4.580300194    
   -0.3346975316       -0.1864772162E-01    -1.347630986    
    -217.4350794         522.2062577        -1392.013805    
Cl-             45
     4.674064973         1.525257237        -7.973105871    
   -0.6259572290         1.603093468        -2.059128050    
    -1049.686513         112.3764312         1696.363794    
Cl-             46
     7.701221884        -1.510943152        -7.772388759    
    -3.414215484        0.1736181853         1.428899499    
     2817.717458        -1083.840555        -1408.526980    
Cl-             47
     4.662853816        -1.493126949        -4.851295188    
   -0.5452568427        -1.231049897       -0.7855446169    
     58.34634798         319.3472010         3111.761579    
Cl-             48
     7.688504812         1.716416332        -4.669570145    
   -0.4420047496       -0.6173325057       -0.4604122211    
     644.6490462        -3121.854295        -194.3340372    
K+              49
    -7.875857303         4.636914440        -7.886000035    
    -2.078151641        -1.151480236        0.8153219030    
     1223.790889        -19.95068015         1375.632861    
K+              50
    -4.758777071         7.832583506        -7.804942121    
    -4.762590365        0.9850779997        0.3053238537    
     1895.368552        -670.5498035         42.20491355    
K+              51
    -7.729400772         7.748745038        -4.717329643    
   -0.7054170246        -1.823920570       -0.1125473451    
    -362.2576921        -828.8956135         1597.339941    
K+              52
    -4.662485977         4.765033017        -4.634262406    
   -0.8656008074E-01     2.036707679        -2.687980922    
     95.33363694        -900.8274298        -735.8297789    
Cl-             53
    -7.841461962         7.819532918        -7.841246536    
   -0.9949014459        0.2909945350         1.892172285    
     586.5289415        -417.4795331         636.7964967    
Cl-             54
    -4.722048272         4.687067175        -7.798104720    
     3.147765175         1.523753231        -2.487378880    
     354.5405559         488.4916402        -639.1168329    
Cl-             55
    -7.727059701         4.721045253        -4.676778086    
     2.899685897       -0.7823435561        -5.067478998    
    -297.1537575        -1141.293553        -1049.474002    
Cl-             56
    -4.595979726         7.933667299        -4.711170774    
     3.220063096        0.8507589607       -0.2236444833    
    -1191.789648        -1435.346960        -405.6105536    
K+              57
    -1.458466004         4.627895811        -7.860467699    
    -2.815102006        0.9785760825        0.2272815853    
    -3570.630614         999.4615579         482.1872167    
K+              58
     1.463886029         7.826667195        -7.728523526    
   -0.6828287598       -0.8252425078         1.091358493    
    -390.0123268        -282.6121791        -876.9360224    
K+              59
    -1.636831611         7.676062183        -4.593871363    
   -0.7821929162E-01     2.618741370        0.6309575087    
     270.4654185         1242.885834        -1158.328923    
K+              60
     1.568143787         4.677194156        -4.858874459    
    -1.007103022        0.4589712070        0.8461988132    
    -1200.989467         37.87675985         1823.791491    
Cl-             61
    -1.543741928         7.801031841        -7.721978110    
    -1.013247830        -2.893355554        -2.769355442    
    -211.3207116         79.41946184        -505.4835703    
Cl-             62
     1.384008567         4.689761217        -7.879038753    
   -0.2753548241         3.722304505        -2.369540320    
     3493.089159         116.9371540         299.7429159    
Cl-             63
    -1.450660588         4.626404095        -4.715901396    
    -2.767445779         2.137705766         2.095666355    
    -567.8427237         2175.715524         459.3859652    
Cl-             64
     1.449683934         7.839273124        -4.640563722    
    0.2371227929        0.3919784612         1.390077786    
     1011.214083        -531.4810731        -220.2917878    
K+              65
     4.392587579         4.536113127        -7.735820253    
   -0.8927418235        0.7834125530E-01   -0.9810540541    
     3434.595759         566.6100523        -1774.130083    
K+              66
     7.771260245         7.797823979        -7.711562613    
     1.995038131        -2.054024813        -1.346892626    
     87.70891276        -1664.755472        -728.2134857    
K+              67
     4.624470391         7.857331621        -4.716786536    
    -1.756480588        0.3848925725       -0.3312651373    
     386.2955292        -2640.113529         335.0873184    
K+              68
     7.650810689         4.607662402        -4.785209544    
    0.1739868640        -3.512228899         1.687151777    
     1237.263147         1232.929617         1594.247922    
Cl-             69
     4.609736007         7.624200654        -7.667874726    
    -1.259495293       -0.3749114111         1.450100429    
    -560.6568174         2205.278754        -571.3795776    
Cl-             70
     7.587475786         4.595709973        -7.882422926    
    0.2396671422        0.4501257858        -1.849368501    
     2330.421523        -9.161738005         2206.918869    
Cl-             71
     4.640153310         4.610030711        -4.553267502    
    -2.018882608        0.3805002923         1.364647711    
    -2243.811593         91.46965674        -1642.734267    
Cl-             72
     7.930100850         7.610658013        -4.592265910    
    -3.902069115        0.4742461825        0.4673052441    
    -2037.146995         2830.228168        -882.2842939    
K+              73
    -7.967701041        -7.770120842        -1.501596666    
   -0.2425742676       -0.5091142290        -2.492953899    
     3086.902243         572.1198211         107.4066681    
K+              74
    -4.651997081        -4.738450644        -1.609840322    
     1.313672826        0.4309541136        -2.666814741    
    -654.6923191        -376.7269307         980.0532317    
K+              75
    -7.633726226        -4.674236699         1.617314801    
    0.3284714491       -0.7824271549        0.6539215877    
    -2834.742068         344.0154780        -2409.608338    
K+              76
    -4.767219812        -7.835262042         1.452310150    
     1.912454731       -0.4634423652        -2.142987434    
     2245.443165         1434.015022         336.1970644    
Cl-             77
    -7.907913903        -4.540753365        -1.653673321    
    -1.455955104       -0.8099962748         1.607225673    
     773.9536237        -600.2575635         297.4219700    
Cl-             78
    -4.735990005        -7.681998258        -1.557160468    
    -1.650666404       -0.6667668322       -0.1489626073E-02
     301.1585881        -1105.180442         167.8173342    
Cl-             79
    -7.703327410        -7.739455626         1.534033463    
    -1.074630284        -1.685312913        -4.455022895    
    -2087.253707        -348.6001855         220.3928629    
Cl-             80
    -4.808654989        -4.692163345         1.454545102    
    0.3073885164        -1.767956269        -1.157061758    
     3742.733197         234.7844680         851.5759236    
K+              81
    -1.349644019        -7.947812762        -1.527283945    
     2.096685433         1.881262057         2.455218786    
    -2274.466368         1773.059352         1687.004325    
K+              82
     1.688777663        -4.780205729        -1.660432875    
   -0.6985535120         1.004435946         2.596899958    
    -1757.281565         1850.435510         1962.501484    
K+              83
    -1.505154241        -4.854282818         1.620123803    
    -1.557069884        -2.644466209        0.9476821316    
    -596.3366215         288.6970097        -429.0041972    
K+              84
     1.602275837        -7.785715473         1.629173744    
   -0.1201723532        -1.292045191        -2.863615492    
    -381.1336231        -1100.630899        -503.9346508    
Cl-             85
    -1.475784410        -4.622515919        -1.315081737    
    0.9141755031        -1.316670556        -3.137136170    
     61.61310980        -1287.661376        -2871.008974    
Cl-             86
     1.668952109        -7.707093105        -1.621677512    
   -0.8642481883        0.3510938422       -0.4302682427    
    -304.2387667        -2040.650507         72.51082305    
Cl-             87
    -1.533089465        -7.881379144         1.647954044    
    -1.763810858        0.1559840336        0.8841787788    
     1127.703075         2327.972418        -1882.337831    
Cl-             88
     1.604384800        -4.752558002         1.709224310    
    0.6635809847        -5.243114068       -0.4922215942E-01
     357.5862362         431.3735737        -476.9341283    
K+              89
     4.712656933        -8.069256789        -1.733855587    
   -0.6619332005        0.8492908977        0.3691569951    
    -27.31114170         3663.877783         2220.346698    
K+              90
     7.662763234        -4.669361079        -1.531898399    
    -1.226026240        0.6109679953         1.351781240    
     2863.625004         88.88588932        -1191.715700    
K+              91
     4.624651236        -4.760465354         1.402583376    
     3.479125285       -0.8044128413        -2.654574578    
     907.5840809        -196.5848260         1935.373390    
K+              92
     7.858833007        -7.628995285         1.615778870    
    -1.649577873       -0.5895751574         1.427863561    
    -522.2209773        -2442.504739        -699.1110658    
Cl-             93
     4.703775607        -4.721018281        -1.558825097    
   -0.3232976723        -1.654115861        -2.979857322    
    -896.7029479         1015.948740        -1034.313810    
Cl-             94
     7.842125470        -7.734124468        -1.500409966    
     5.133924798        0.1631390711        -1.174214125    
    -2091.390815        -1947.528585        -1623.882809    
Cl-             95
     4.815061470        -7.792814947         1.582286390    
     1.878135712       -0.4478655001        0.5625047554    
    -1951.442988        -2.244260284        -22.33782734    
Cl-             96
     7.849684086        -4.735338580         1.377220364    
     2.434086857         2.998997392        -1.473963619    
    -1432.989672         2120.069129         2514.730170    
K+              97
    -7.773021384        -1.550951658        -1.468432304    
     2.878584976        0.3375117472        0.1875665049    
    -409.3318430         183.7560318        -498.7125595    
K+              98
    -4.724075882         1.757178849        -1.617260812    
   -0.5730174493         1.182412377       -0.4845659080    
     1712.359776        -36.09859467         1047.280527    
K+              99
    -7.750666537         1.352491406         1.689784366    
    -2.260975738        0.3707061176       -0.6396280568E-01
     574.5008010         2259.197786        -3851.950723    
K+             100
    -4.519583803        -1.600253400         1.416464426    
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Cl-            101
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Cl-            102
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Cl-            103
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Cl-            104
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K+             105
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K+             106
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K+             107
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K+             108
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Cl-            109
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Cl-            110
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Cl-            111
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Cl-            112
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K+             113
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K+             114
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K+             115
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K+             116
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Cl-            117
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Cl-            118
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Cl-            119
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Cl-            120
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K+             121
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K+             122
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K+             123
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K+             124
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Cl-            125
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Cl-            126
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Cl-            127
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Cl-            128
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K+             129
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K+             130
     1.478505878         7.748231002        -1.575761710    
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K+             131
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K+             132
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Cl-            133
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Cl-            134
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Cl-            135
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Cl-            136
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K+             137
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K+             138
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K+             139
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K+             140
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Cl-            141
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Cl-            142
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Cl-            143
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Cl-            144
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K+             145
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K+             146
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K+             147
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K+             148
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Cl-            149
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Cl-            150
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Cl-            151
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Cl-            152
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K+             153
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K+             154
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K+             155
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K+             156
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Cl-            157
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Cl-            158
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Cl-            159
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Cl-            160
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K+             161
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K+             162
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K+             163
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Cl-            165
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Cl-            166
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Cl-            167
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Cl-            168
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Cl-            173
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Cl-            174
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Cl-            175
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Cl-            176
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K+             178
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K+             180
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Cl-            181
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Cl-            182
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Cl-            183
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Cl-            184
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Cl-            189
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Cl-            190
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Cl-            191
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Cl-            192
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K+             193
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K+             194
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Cl-            197
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Cl-            198
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Cl-            199
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Cl-            200
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K+             201
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    -2117.954458        -714.1285348        -2903.966626    
K+             202
     1.445313676         7.544090505         4.539918646    
   -0.9025996041       -0.1207324874         3.276903083    
    -79.33681477         6020.152311         1492.235776    
K+             203
    -1.559288969         7.805493105         7.730735351    
    -1.040228121        -2.245373402        0.5079452465    
    -323.7228144         315.3857809         866.6012496    
K+             204
     1.688666555         4.803916239         7.704686368    
   -0.4622569775         4.422972502        -1.846614985    
    -1630.090406        -2095.774594         1244.226729    
Cl-            205
    -1.603020330         7.812519366         4.675286884    
    0.7714187618        0.7555450013         2.699336327    
     924.8020282        -218.2388385         1124.266459    
Cl-            206
     1.675770212         4.710203151         4.711382840    
    -4.143739061        -5.243942573        -2.326332648    
    -318.3158497        -779.9863103        -909.3071689    
Cl-            207
    -1.568338807         4.834957585         7.701471438    
    -1.216604340         1.724994259         1.918713211    
     194.5087938        -1492.854562         1525.726291    
Cl-            208
     1.548111727         7.776725111         7.772565112    
   -0.6389074254        0.7703616816        0.8999413082    
    -219.4852474        -228.9034565         446.3753607    
K+             209
     4.744517991         4.733884821         4.791088753    
   -0.2284009821        -1.310025426         2.351734519    
     491.7278658        -1808.112422         240.8657883    
K+             210
     7.716079255         7.823977222         4.641268297    
    0.4440000323        -2.712806377       -0.2763049234E-01
     2088.211860        -607.2514681         833.2646307    
K+             211
     4.508711649         7.753727237         7.705456712    
    0.4630603402        -1.010149492        -1.930478864    
     1702.413924         225.0186311         2258.589206    
K+             212
     7.728047932         4.656422209         7.943006185    
     2.167527772       -0.9102611030        -1.064864831    
    -80.58780628         379.2576942        -2348.268288    
Cl-            213
     4.630407295         7.939433358         4.843725306    
    -3.661750376        -3.679785828        0.8189501711    
     148.5479902        -3633.798094        -2595.376826    
Cl-            214
     7.793760543         4.692221708         4.799774253    
    -2.805658589         2.271260841        0.7699641948    
    -1297.377029        -111.6190158        -1364.743124    
Cl-            215
     4.630849303         4.694784069         7.874806440    
   -0.4185594924         1.900169013         2.159123624    
     181.7172007         979.3292168        -1512.694717    
Cl-            216
     7.884680948         7.796531996         7.897428916    
     1.809671303        -2.718627100        -1.106206505    
    -1649.311865         708.6150231        -191.5957509    
