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3245 lines (3245 loc) · 219 KB
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Na2-SO4 solution
3242
1SO4 O1 1 2.404 2.800 1.819 -0.1175 0.6549 -1.0392
1SO4 O2 2 2.294 2.761 1.630 0.1835 -0.1610 -0.3743
1SO4 O3 3 2.232 2.921 1.770 -0.1787 -0.6301 0.1827
1SO4 O4 4 2.218 2.708 1.829 0.0233 -0.2199 0.1031
1SO4 S1 5 2.281 2.796 1.762 0.6376 -0.5764 0.1516
2SO4 O1 6 0.273 2.755 1.918 -0.4363 -0.3789 0.0708
2SO4 O2 7 0.315 2.845 2.108 0.4007 0.5865 -1.2403
2SO4 O3 8 0.472 2.851 1.941 0.3857 -0.7905 0.4778
2SO4 O4 9 0.413 2.658 2.037 -0.0300 -0.0356 -0.1833
2SO4 S1 10 0.361 2.771 2.000 0.5117 -0.2687 -0.0412
3SO4 O1 11 1.070 0.017 2.535 -0.7832 0.4748 0.1537
3SO4 O2 12 1.075 -0.171 2.653 -0.3193 -0.3374 -0.6935
3SO4 O3 13 1.022 0.035 2.719 0.1608 -0.1261 0.0315
3SO4 O4 14 1.206 -0.012 2.669 -0.6585 -0.1700 0.3238
3SO4 S1 15 1.086 -0.035 2.643 0.2183 0.5289 -0.3293
4SO4 O1 16 0.436 1.888 1.850 -0.0705 -0.3388 0.5027
4SO4 O2 17 0.523 1.934 2.051 -0.3514 -0.1657 -0.2517
4SO4 O3 18 0.359 1.794 2.019 -0.1611 0.4867 0.1831
4SO4 O4 19 0.296 2.004 1.977 0.2255 -0.4934 -1.2883
4SO4 S1 20 0.390 1.902 1.962 0.0167 0.4379 -0.5028
5SO4 O1 21 1.064 0.671 1.991 -0.0203 -0.2399 -0.4579
5SO4 O2 22 1.014 0.484 1.930 0.2679 0.0608 -0.0512
5SO4 O3 23 1.178 0.511 2.034 -0.2713 0.8868 0.0901
5SO4 O4 24 1.160 0.576 1.845 -0.2060 0.1848 0.2614
5SO4 S1 25 1.104 0.557 1.944 0.5725 0.2744 -0.2535
6SO4 O1 26 0.044 2.614 2.573 -0.4886 0.4948 -0.5584
6SO4 O2 27 -0.051 2.587 2.766 0.1750 0.0060 0.0074
6SO4 O3 28 0.162 2.668 2.767 -0.2482 0.1624 -0.1105
6SO4 O4 29 0.116 2.450 2.718 0.2967 0.1995 -0.1876
6SO4 S1 30 0.065 2.577 2.714 -0.1367 0.0055 0.2217
7Na Na1 31 0.122 2.290 2.247 -0.0048 0.0728 -0.0083
8Na Na1 32 1.851 2.877 1.505 0.1092 -0.2673 0.1427
9Na Na1 33 1.770 2.892 2.606 -0.1261 -0.1000 0.4965
10Na Na1 34 3.428 0.589 1.478 0.1332 -0.0980 0.6229
11Na Na1 35 1.371 0.903 2.213 0.0825 0.5525 0.4616
12Na Na1 36 2.030 2.094 1.665 -0.0937 -0.1945 -0.0943
13Na Na1 37 1.258 0.128 2.424 0.2495 -0.3311 -0.1725
14Na Na1 38 0.638 2.724 2.093 -0.0137 -0.5076 -0.2696
15Na Na1 39 1.001 3.275 3.198 0.4482 -0.3448 0.1124
16Na Na1 40 0.371 2.377 1.626 -0.2890 0.2891 0.0141
17Na Na1 41 0.202 3.218 1.873 0.0840 0.2460 -0.0455
18Na Na1 42 0.106 2.425 0.647 -0.2777 -0.4973 0.1033
19SOL OW1 43 2.656 3.358 0.495 0.7864 0.4055 -0.3046
19SOL HW1 44 2.579 3.336 0.442 0.8033 -1.9144 0.5893
19SOL HW2 45 2.724 3.377 0.431 0.8355 -2.4734 -1.1725
19SOL MW1 46 2.655 3.358 0.484 0.7923 -0.0604 -0.3023
20SOL OW1 47 0.014 2.313 2.467 1.0591 -0.3270 0.1856
20SOL HW1 48 0.033 2.405 2.487 -0.1912 -0.0186 -0.0122
20SOL HW2 49 0.071 2.264 2.527 0.7267 0.5824 1.2684
20SOL MW1 50 0.021 2.317 2.475 0.9172 -0.2179 0.2649
21SOL OW1 51 0.377 0.599 1.470 -0.3910 -0.0430 0.7527
21SOL HW1 52 0.454 0.642 1.433 0.7569 -1.9887 0.8383
21SOL HW2 53 0.407 0.564 1.554 -0.7166 -2.7991 -0.2453
21SOL MW1 54 0.387 0.600 1.474 -0.3173 -0.4643 0.6710
22SOL OW1 55 0.946 0.931 1.973 0.0459 0.6709 0.0718
22SOL HW1 56 1.014 0.863 1.976 0.8764 1.5424 1.8515
22SOL HW2 57 0.884 0.905 2.041 0.0881 1.3776 0.3874
22SOL MW1 58 0.947 0.922 1.980 0.1241 0.8123 0.2596
23SOL OW1 59 2.015 3.306 0.556 0.0856 0.1820 -0.3774
23SOL HW1 60 1.925 3.318 0.586 0.4493 0.5066 0.6052
23SOL HW2 61 2.067 3.367 0.609 0.8331 0.2587 -1.1829
23SOL MW1 62 2.012 3.312 0.564 0.1852 0.2180 -0.3615
24SOL OW1 63 0.597 2.722 2.714 0.6927 -0.8426 -0.6071
24SOL HW1 64 0.610 2.816 2.704 -0.1766 -0.5481 0.7227
24SOL HW2 65 0.549 2.696 2.636 0.4508 -0.0675 -0.7235
24SOL MW1 66 0.593 2.728 2.706 0.5931 -0.7467 -0.4983
25SOL OW1 67 2.403 2.421 1.042 -0.1795 0.3149 -0.2947
25SOL HW1 68 2.492 2.449 1.064 0.1326 0.5366 -1.7596
25SOL HW2 69 2.402 2.327 1.059 -0.6226 0.8070 2.7012
25SOL MW1 70 2.411 2.415 1.045 -0.1912 0.3789 -0.1575
26SOL OW1 71 2.329 2.793 0.717 -0.5683 -0.8013 -0.1721
26SOL HW1 72 2.241 2.796 0.680 -1.0532 -1.7372 0.8492
26SOL HW2 73 2.385 2.834 0.651 -1.7449 -0.3547 -0.9028
26SOL MW1 74 2.326 2.797 0.708 -0.7172 -0.8451 -0.1461
27SOL OW1 75 2.732 2.642 2.676 -0.4310 -0.1047 0.0007
27SOL HW1 76 2.776 2.727 2.688 0.0641 -0.1654 -1.2085
27SOL HW2 77 2.802 2.578 2.688 -1.0535 -0.4119 2.0850
27SOL MW1 78 2.742 2.644 2.678 -0.4425 -0.1377 0.0792
28SOL OW1 79 2.450 3.382 1.035 -0.4650 -0.1033 0.3133
28SOL HW1 80 2.412 3.457 0.989 -0.9602 -0.5523 -0.0180
28SOL HW2 81 2.486 3.419 1.116 0.6122 0.7270 -0.5256
28SOL MW1 82 2.450 3.392 1.038 -0.4129 -0.0691 0.2085
29SOL OW1 83 0.037 3.014 0.506 0.8535 0.6177 -1.1492
29SOL HW1 84 0.006 3.062 0.429 -0.4540 0.9794 -0.4151
29SOL HW2 85 -0.043 2.987 0.551 1.5804 1.6583 0.8431
29SOL MW1 86 0.027 3.016 0.503 0.8014 0.7433 -0.9049
30SOL OW1 87 1.480 0.641 1.753 0.2050 0.1020 -0.6147
30SOL HW1 88 1.454 0.733 1.759 0.8465 0.1374 1.8657
30SOL HW2 89 1.397 0.593 1.745 -0.2694 0.6854 0.7632
30SOL MW1 90 1.470 0.645 1.752 0.2200 0.1575 -0.2690
31SOL OW1 91 1.021 0.520 1.019 -0.1706 -0.1929 -0.4403
31SOL HW1 92 0.985 0.443 1.063 0.6676 -0.2596 0.1392
31SOL HW2 93 0.946 0.560 0.976 -0.7220 -0.9923 -0.2325
31SOL MW1 94 1.011 0.517 1.019 -0.1449 -0.2705 -0.3697
32SOL OW1 95 2.794 2.737 0.668 0.1943 0.6805 -0.2865
32SOL HW1 96 2.761 2.781 0.746 0.5816 -0.0255 0.2766
32SOL HW2 97 2.773 2.645 0.682 0.3736 0.5385 -0.9624
32SOL MW1 98 2.789 2.733 0.676 0.2450 0.6045 -0.2966
33SOL OW1 99 3.148 0.150 1.459 0.3756 -0.7027 -0.7132
33SOL HW1 100 3.236 0.158 1.495 -0.2216 0.9996 0.4629
33SOL HW2 101 3.123 0.060 1.478 0.8557 -0.4296 1.4127
33SOL MW1 102 3.153 0.143 1.464 0.3651 -0.5257 -0.4173
34SOL OW1 103 3.431 0.305 2.036 0.3624 0.1388 -0.1507
34SOL HW1 104 3.383 0.250 2.098 0.0550 1.0355 0.4105
34SOL HW2 105 3.500 0.248 2.002 0.3340 -0.4583 0.7772
34SOL MW1 106 3.433 0.295 2.038 0.3323 0.1656 -0.0173
35SOL OW1 107 1.250 0.877 2.009 0.3243 -0.5481 -0.2277
35SOL HW1 108 1.251 0.927 1.928 1.2962 -2.6766 -1.5616
35SOL HW2 109 1.205 0.796 1.988 0.6041 -1.1407 1.3471
35SOL MW1 110 1.246 0.874 2.000 0.4365 -0.7919 -0.2061
36SOL OW1 111 1.353 2.905 2.529 0.4596 -0.7580 0.0317
36SOL HW1 112 1.434 2.956 2.535 -0.1172 0.3813 -1.7566
36SOL HW2 113 1.381 2.819 2.496 0.7472 0.1712 -2.2165
36SOL MW1 114 1.363 2.902 2.527 0.4337 -0.5726 -0.3300
37SOL OW1 115 3.465 1.002 1.829 0.0046 -0.0304 -0.3789
37SOL HW1 116 3.553 1.041 1.825 0.0757 -0.1448 0.0116
37SOL HW2 117 3.407 1.076 1.847 -0.1576 0.2738 -2.0745
37SOL MW1 118 3.468 1.012 1.831 -0.0036 -0.0134 -0.4959
38SOL OW1 119 1.253 3.303 1.427 0.1450 0.1434 0.3838
38SOL HW1 120 1.161 3.282 1.413 0.2687 -0.8046 0.9187
38SOL HW2 121 1.266 3.387 1.382 -0.8228 -0.0199 -0.2173
38SOL MW1 122 1.246 3.309 1.421 0.0693 0.0439 0.3778
39SOL OW1 123 0.867 1.574 1.779 0.0371 -0.7239 0.5283
39SOL HW1 124 0.816 1.618 1.711 0.2076 -1.5873 -0.1626
39SOL HW2 125 0.816 1.586 1.859 0.3147 1.1474 0.4543
39SOL MW1 126 0.858 1.579 1.780 0.0772 -0.6336 0.4598
40SOL OW1 127 1.506 3.249 0.254 0.0066 -0.8145 0.4459
40SOL HW1 128 1.554 3.263 0.173 -0.1876 0.4618 0.5377
40SOL HW2 129 1.450 3.173 0.237 0.1344 -0.6887 -0.5391
40SOL MW1 130 1.505 3.244 0.245 0.0006 -0.6889 0.3658
41SOL OW1 131 1.494 0.045 2.042 -0.0528 -0.1183 -0.0105
41SOL HW1 132 1.415 0.003 2.077 -0.5602 0.7962 -0.0362
41SOL HW2 133 1.475 0.139 2.047 0.7687 0.0851 -0.6442
41SOL MW1 134 1.485 0.050 2.045 -0.0246 -0.0181 -0.0695
42SOL OW1 135 2.281 3.180 2.386 -0.4483 0.5287 0.1377
42SOL HW1 136 2.285 3.093 2.426 1.4272 0.6120 0.1743
42SOL HW2 137 2.313 3.167 2.297 -1.6604 0.9119 -0.3623
42SOL MW1 138 2.284 3.171 2.382 -0.3889 0.5705 0.0962
43SOL OW1 139 0.310 1.896 1.599 -0.1337 0.0158 -0.4676
43SOL HW1 140 0.341 1.848 1.522 0.9922 1.7443 -1.1319
43SOL HW2 141 0.365 1.864 1.671 -1.0086 -1.4084 -0.4085
43SOL MW1 142 0.318 1.889 1.599 -0.1112 0.0431 -0.5218
44SOL OW1 143 1.546 1.139 1.992 0.0750 0.4548 -0.2684
44SOL HW1 144 1.472 1.144 2.052 0.2884 -0.7714 0.1143
44SOL HW2 145 1.616 1.186 2.037 0.4574 -1.1023 0.8020
44SOL MW1 146 1.546 1.144 2.001 0.1284 0.2054 -0.1382
45SOL OW1 147 2.516 2.878 1.071 -0.6082 -0.2019 -0.1298
45SOL HW1 148 2.498 2.967 1.041 -1.3598 -0.2288 0.2138
45SOL HW2 149 2.445 2.825 1.035 1.7479 -1.3374 -3.3020
45SOL MW1 150 2.508 2.881 1.065 -0.4644 -0.3060 -0.3833
46SOL OW1 151 1.665 1.907 1.828 -0.7047 0.3949 0.2913
46SOL HW1 152 1.609 1.984 1.819 -0.3927 0.4573 -1.1474
46SOL HW2 153 1.603 1.833 1.827 -0.8893 0.5487 0.2768
46SOL MW1 154 1.654 1.907 1.827 -0.6933 0.4143 0.1611
47SOL OW1 155 3.233 3.199 1.864 0.3293 -0.3130 0.3049
47SOL HW1 156 3.243 3.111 1.828 0.6172 1.0255 -3.1168
47SOL HW2 157 3.159 3.236 1.815 0.3780 1.4269 1.4980
47SOL MW1 158 3.227 3.195 1.856 0.3595 -0.0371 0.1052
48SOL OW1 159 1.661 3.242 1.024 -0.5859 -0.1371 0.4725
48SOL HW1 160 1.714 3.320 1.034 -0.3739 0.2163 -2.8644
48SOL HW2 161 1.711 3.186 0.964 -1.3503 -2.2696 1.7472
48SOL MW1 162 1.670 3.244 1.020 -0.6354 -0.2965 0.2877
49SOL OW1 163 2.504 2.387 2.444 1.0437 -0.2024 0.4295
49SOL HW1 164 2.489 2.403 2.351 -0.7682 -0.7810 0.6049
49SOL HW2 165 2.493 2.473 2.485 -2.5446 -0.6618 0.6072
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251SOL HW2 973 1.806 1.692 1.878 -1.7669 -0.9958 -0.1302
251SOL MW1 974 1.843 1.692 1.797 -0.4648 -0.1172 0.4452
252SOL OW1 975 0.691 1.575 1.563 0.1675 0.2861 0.3866
252SOL HW1 976 0.650 1.547 1.481 -0.2213 1.8077 0.0275
252SOL HW2 977 0.659 1.665 1.575 -2.3863 -0.9791 3.8697
252SOL MW1 978 0.684 1.581 1.557 -0.0961 0.3091 0.6666
253SOL OW1 979 0.988 0.242 0.456 0.0687 -0.4711 0.7985
253SOL HW1 980 0.992 0.290 0.373 0.4079 -0.6167 0.7289
253SOL HW2 981 1.076 0.249 0.492 0.4728 -2.1009 0.1816
253SOL MW1 982 0.996 0.247 0.452 0.1353 -0.6302 0.7370
254SOL OW1 983 2.800 0.192 0.527 -0.1046 -0.3521 0.5235
254SOL HW1 984 2.826 0.240 0.605 1.5672 0.2564 -0.3717
254SOL HW2 985 2.760 0.258 0.470 0.2022 -0.4416 0.1965
254SOL MW1 986 2.799 0.202 0.529 0.0727 -0.3056 0.4139
255SOL OW1 987 0.689 2.089 1.882 0.5503 -0.4401 0.0263
255SOL HW1 988 0.750 2.015 1.886 0.0264 -0.9443 -1.0359
255SOL HW2 989 0.607 2.055 1.919 0.6086 -0.0781 0.4941
255SOL MW1 990 0.687 2.079 1.886 0.5086 -0.4528 -0.0269
256SOL OW1 991 2.171 3.186 2.842 0.1371 0.1410 -0.1040
256SOL HW1 992 2.235 3.251 2.812 1.8988 -1.5618 -0.1555
256SOL HW2 993 2.092 3.237 2.860 -0.2885 1.6425 -5.1953
256SOL MW1 994 2.170 3.196 2.841 0.2569 0.1229 -0.5649
257SOL OW1 995 2.381 3.376 3.382 0.0636 1.0300 0.2598
257SOL HW1 996 2.470 3.393 3.350 -0.0451 0.4681 -0.3683
257SOL HW2 997 2.386 3.289 3.421 0.3764 2.0249 2.5217
257SOL MW1 998 2.390 3.370 3.382 0.0819 1.0688 0.4062