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|
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
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Cl- 80
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K+ 201
-1.478317661 4.787726502 4.774635265
2.403236594 -0.7087781017 -0.3611398419
-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
|
