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3245 lines (3245 loc) · 219 KB
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Na2-SO4 solution
3242
1SO4 O1 1 2.300 2.533 1.968 0.2437 0.5255 0.4014
1SO4 O2 2 2.195 2.444 2.134 -0.6021 -0.0138 -0.2953
1SO4 O3 3 2.077 2.535 1.984 -0.2495 -0.2050 0.3330
1SO4 O4 4 2.200 2.651 2.127 0.4405 -0.1884 -1.1083
1SO4 S1 5 2.202 2.556 2.046 0.2102 -0.1023 -0.6135
2SO4 O1 6 0.215 2.643 1.566 -0.4274 0.5202 0.5258
2SO4 O2 7 0.129 2.724 1.748 -0.6020 0.7260 0.6286
2SO4 O3 8 0.347 2.719 1.721 0.1672 0.1967 0.0797
2SO4 O4 9 0.228 2.537 1.777 0.2885 0.1255 0.5151
2SO4 S1 10 0.222 2.656 1.692 0.0761 -0.0952 0.2509
3SO4 O1 11 1.430 0.127 0.550 -0.7925 0.0179 -0.0838
3SO4 O2 12 1.320 0.255 0.393 0.6353 0.2845 -0.0873
3SO4 O3 13 1.454 0.091 0.326 0.3757 0.0118 -0.4827
3SO4 O4 14 1.517 0.261 0.403 -0.1404 0.4534 -0.0317
3SO4 S1 15 1.436 0.186 0.419 -0.2781 -0.1495 -0.0856
4SO4 O1 16 0.665 2.491 2.157 0.4013 0.2002 -0.6810
4SO4 O2 17 0.475 2.481 2.099 0.2080 -1.0943 -0.1768
4SO4 O3 18 0.638 2.447 1.954 -0.0576 0.3522 0.5580
4SO4 O4 19 0.580 2.644 2.043 0.2877 0.0126 0.2434
4SO4 S1 20 0.601 2.514 2.069 0.0857 0.1582 0.2615
5SO4 O1 21 0.917 0.841 1.624 -0.2384 0.2095 0.3591
5SO4 O2 22 0.720 0.728 1.606 0.3105 0.7075 -0.4862
5SO4 O3 23 0.790 0.845 1.421 0.1408 0.3012 0.1833
5SO4 O4 24 0.735 0.952 1.616 -0.7355 -0.5308 -0.0360
5SO4 S1 25 0.788 0.845 1.568 -0.3352 -0.4883 -0.2014
6SO4 O1 26 2.785 1.469 1.780 -0.9229 0.0023 -0.5652
6SO4 O2 27 2.750 1.278 1.801 -0.1103 -0.3303 -0.3069
6SO4 O3 28 2.655 1.380 1.647 -0.1851 -0.1762 0.5009
6SO4 O4 29 2.591 1.427 1.847 0.0600 0.2272 -0.3075
6SO4 S1 30 2.694 1.387 1.765 0.2667 -0.5129 -0.1621
7Na Na1 31 0.250 1.396 1.590 -0.3847 0.4084 0.2057
8Na Na1 32 2.160 2.484 1.039 0.2967 -0.0244 -0.5233
9Na Na1 33 1.588 0.374 0.182 -0.3739 0.7175 0.3129
10Na Na1 34 1.084 0.199 0.849 -0.5220 -0.3381 0.3401
11Na Na1 35 0.568 0.743 1.418 0.2446 0.2390 -0.1185
12Na Na1 36 2.367 2.304 2.022 -0.3633 0.2395 0.0633
13Na Na1 37 1.580 0.235 0.703 0.3176 0.1613 -0.1196
14Na Na1 38 0.358 2.644 1.964 -0.2389 -0.3432 0.1101
15Na Na1 39 0.590 2.901 2.510 -0.1403 0.3388 -0.2873
16Na Na1 40 0.622 1.894 1.372 0.1953 0.0026 -0.4035
17Na Na1 41 0.641 0.267 1.546 -0.1278 -0.1774 0.6354
18Na Na1 42 2.329 1.269 0.547 0.3064 -0.2917 -0.2562
19SOL OW1 43 0.705 1.721 1.191 0.4153 -0.0972 -0.1745
19SOL HW1 44 0.752 1.653 1.143 -0.8151 -0.6793 -0.5804
19SOL HW2 45 0.619 1.725 1.148 -0.6098 -0.4318 1.7813
19SOL MW1 46 0.701 1.715 1.183 0.2132 -0.1794 -0.0356
20SOL OW1 47 0.074 1.696 2.222 0.1051 -0.0844 -0.3273
20SOL HW1 48 0.144 1.671 2.282 0.7613 -0.5737 -1.2784
20SOL HW2 49 0.056 1.787 2.242 1.8011 0.3753 -0.8325
20SOL MW1 50 0.079 1.702 2.229 0.3159 -0.0870 -0.4578
21SOL OW1 51 1.264 0.823 2.761 0.1036 -0.0026 0.0354
21SOL HW1 52 1.204 0.895 2.744 0.5259 0.6106 1.0645
21SOL HW2 53 1.207 0.749 2.784 -0.2625 0.6061 1.1241
21SOL MW1 54 1.253 0.823 2.762 0.1086 0.1069 0.2252
22SOL OW1 55 1.779 0.560 1.033 -0.5185 0.5198 -0.3010
22SOL HW1 56 1.835 0.615 1.087 -0.2174 0.4428 -0.5276
22SOL HW2 57 1.840 0.504 0.985 -0.8807 -1.2182 1.2175
22SOL MW1 58 1.790 0.560 1.033 -0.5240 0.3572 -0.1852
23SOL OW1 59 2.482 1.115 2.879 -0.2251 0.5104 -0.2784
23SOL HW1 60 2.475 1.083 2.969 -1.2429 1.0675 -0.1491
23SOL HW2 61 2.497 1.209 2.889 -0.5600 0.6071 -0.6880
23SOL MW1 62 2.482 1.121 2.888 -0.3463 0.5690 -0.3035
24SOL OW1 63 1.202 2.607 1.685 0.6588 0.9572 0.1626
24SOL HW1 64 1.264 2.537 1.706 1.5061 1.1094 -1.7018
24SOL HW2 65 1.191 2.656 1.766 1.3856 -0.3213 1.0339
24SOL MW1 66 1.206 2.605 1.694 0.7999 0.8563 0.0736
25SOL OW1 67 1.407 0.488 1.217 0.0299 -0.7467 -0.2983
25SOL HW1 68 1.405 0.514 1.309 -1.7678 1.0041 -0.7893
25SOL HW2 69 1.497 0.459 1.202 0.8305 0.6515 1.5691
25SOL MW1 70 1.415 0.488 1.224 -0.0594 -0.4645 -0.1749
26SOL OW1 71 1.674 0.506 1.368 -0.5987 0.1836 0.2410
26SOL HW1 72 1.619 0.580 1.390 2.2503 3.0610 -1.8258
26SOL HW2 73 1.738 0.500 1.440 -0.1589 0.4279 -0.1270
26SOL MW1 74 1.675 0.512 1.376 -0.3040 0.4633 0.0228
27SOL OW1 75 2.620 0.465 0.625 -0.6862 0.6078 0.2206
27SOL HW1 76 2.596 0.420 0.543 -0.1766 -0.3865 0.6110
27SOL HW2 77 2.715 0.466 0.625 -0.6858 0.7296 0.7420
27SOL MW1 78 2.626 0.461 0.617 -0.6405 0.5296 0.3023
28SOL OW1 79 0.833 0.405 0.768 0.0316 -0.4333 0.5669
28SOL HW1 80 0.763 0.373 0.824 -0.1903 0.3014 0.7166
28SOL HW2 81 0.788 0.456 0.700 0.2372 -1.8744 -0.6867
28SOL MW1 82 0.822 0.407 0.767 0.0301 -0.4966 0.4680
29SOL OW1 83 1.287 2.818 1.246 0.0849 -0.2695 -0.3732
29SOL HW1 84 1.200 2.858 1.255 -0.2738 -1.2386 0.6261
29SOL HW2 85 1.304 2.780 1.332 0.9469 -1.1939 -0.9500
29SOL MW1 86 1.281 2.819 1.255 0.1300 -0.4392 -0.3353
30SOL OW1 87 2.249 0.317 2.411 -0.0745 0.0807 0.5367
30SOL HW1 88 2.279 0.400 2.448 0.4813 1.0452 -1.9925
30SOL HW2 89 2.166 0.300 2.456 -0.2776 2.0927 0.9841
30SOL MW1 90 2.244 0.323 2.419 -0.0429 0.3474 0.3502
31SOL OW1 91 1.280 0.710 0.212 -0.2061 -0.3411 0.2580
31SOL HW1 92 1.249 0.628 0.173 -0.4480 -0.9104 1.6221
31SOL HW2 93 1.289 0.690 0.305 -1.2261 1.4621 0.7588
31SOL MW1 94 1.278 0.701 0.217 -0.3192 -0.2305 0.4251
32SOL OW1 95 0.330 0.944 2.461 0.1769 -1.0341 0.4655
32SOL HW1 96 0.262 0.948 2.394 -0.9460 0.4971 1.6573
32SOL HW2 97 0.307 0.869 2.516 -0.4454 -0.6534 0.7341
32SOL MW1 98 0.322 0.938 2.460 0.0205 -0.8628 0.5964
33SOL OW1 99 0.177 2.801 1.069 -0.5492 -0.5463 -0.4702
33SOL HW1 100 0.161 2.873 1.131 0.0370 -1.3601 0.6563
33SOL HW2 101 0.144 2.724 1.114 0.2772 -1.2183 -1.0054
33SOL MW1 102 0.172 2.801 1.079 -0.4226 -0.6795 -0.4172
34SOL OW1 103 2.688 2.683 0.980 0.1153 0.2298 0.3207
34SOL HW1 104 2.704 2.610 1.040 -0.3707 -1.4507 -1.5361
34SOL HW2 105 2.600 2.667 0.947 0.8757 0.3804 -1.8374
34SOL MW1 106 2.682 2.675 0.982 0.1399 0.0927 -0.0391
35SOL OW1 107 1.282 1.258 1.975 -0.1377 -0.4342 0.0549
35SOL HW1 108 1.238 1.173 1.988 -0.6316 0.0037 1.2901
35SOL HW2 109 1.375 1.238 1.984 -0.1026 -1.2077 -1.7026
35SOL MW1 110 1.287 1.248 1.977 -0.1788 -0.4643 0.0081
36SOL OW1 111 1.142 0.435 2.658 -0.3710 -0.3304 -0.8295
36SOL HW1 112 1.145 0.396 2.745 -0.0272 0.9135 -0.2773
36SOL HW2 113 1.145 0.360 2.598 0.2907 -1.1547 0.2159
36SOL MW1 114 1.143 0.424 2.660 -0.2809 -0.2928 -0.6864
37SOL OW1 115 -0.020 0.945 -0.007 -0.1268 0.0567 0.7462
37SOL HW1 116 0.072 0.943 -0.035 -0.5078 0.0631 -0.5622
37SOL HW2 117 -0.016 0.954 0.088 1.2392 -1.8053 0.8871
37SOL MW1 118 -0.011 0.946 -0.001 -0.0386 -0.1096 0.6416
38SOL OW1 119 2.087 0.199 0.576 -0.3581 0.0518 0.0104
38SOL HW1 120 2.171 0.244 0.582 -0.3739 0.1634 -0.5512
38SOL HW2 121 2.098 0.137 0.504 0.1194 -1.8334 1.6694
38SOL MW1 122 2.096 0.197 0.570 -0.3167 -0.1071 0.1087
39SOL OW1 123 2.237 2.443 2.424 -0.1272 0.4378 -0.3521
39SOL HW1 124 2.318 2.397 2.403 0.3225 1.3414 -0.6139
39SOL HW2 125 2.197 2.461 2.339 0.5851 2.1103 -0.3427
39SOL MW1 126 2.241 2.440 2.415 -0.0231 0.6686 -0.3747
40SOL OW1 127 1.915 0.498 1.537 -0.1520 0.2195 -0.5051
40SOL HW1 128 1.971 0.421 1.526 0.0458 0.3939 -0.7160
40SOL HW2 129 1.843 0.468 1.593 0.8675 0.3472 0.8900
40SOL MW1 130 1.913 0.489 1.541 -0.0429 0.2466 -0.3990
41SOL OW1 131 0.916 2.628 2.255 -0.2693 -0.2072 0.2249
41SOL HW1 132 0.837 2.587 2.220 -0.8338 0.7276 0.3968
41SOL HW2 133 0.899 2.722 2.248 1.6520 0.0375 -1.6475
41SOL MW1 134 0.907 2.632 2.251 -0.1477 -0.1015 0.0725
42SOL OW1 135 0.044 0.939 1.296 -0.1127 -0.0974 0.8698
42SOL HW1 136 0.094 0.966 1.219 -0.0781 1.1804 1.3270
42SOL HW2 137 0.107 0.891 1.350 -0.2568 -1.4032 -0.0945
42SOL MW1 138 0.054 0.937 1.294 -0.1225 -0.0999 0.8244
43SOL OW1 139 0.665 1.203 2.655 0.5601 0.0710 0.7737
43SOL HW1 140 0.580 1.217 2.614 0.7117 -2.3777 -0.4418
43SOL HW2 141 0.726 1.254 2.601 0.4184 -1.3228 -0.7620
43SOL MW1 142 0.663 1.209 2.646 0.5610 -0.2733 0.5272
44SOL OW1 143 0.771 0.322 1.113 1.2234 -0.1481 0.2449
44SOL HW1 144 0.800 0.246 1.163 -0.5957 -0.2146 1.2579
44SOL HW2 145 0.852 0.363 1.081 2.2924 -1.4697 1.2278
44SOL MW1 146 0.781 0.319 1.115 1.1562 -0.2725 0.4237
45SOL OW1 147 2.835 1.822 1.999 0.4106 -0.9610 0.5457
45SOL HW1 148 2.863 1.870 2.076 0.9923 -0.0672 -0.2231
45SOL HW2 149 2.768 1.877 1.959 1.2129 -0.6987 -0.4404
45SOL MW1 150 2.831 1.831 2.002 0.5346 -0.8574 0.3884
46SOL OW1 151 2.407 1.039 0.470 -0.6280 -0.0374 0.1044
46SOL HW1 152 2.336 0.993 0.427 2.5364 -3.2303 -1.9349
46SOL HW2 153 2.418 0.994 0.554 -0.7459 0.1931 0.2442
46SOL MW1 154 2.402 1.031 0.474 -0.3550 -0.3029 -0.0658
47SOL OW1 155 2.105 1.040 1.960 0.1980 0.0306 0.1824
47SOL HW1 156 2.029 0.982 1.949 0.5170 -0.5388 0.9098
47SOL HW2 157 2.081 1.120 1.914 -0.6682 -0.3127 0.0280
47SOL MW1 158 2.096 1.042 1.955 0.1489 -0.0512 0.2337
48SOL OW1 159 1.258 1.201 1.255 0.1193 -0.7685 -0.0244
48SOL HW1 160 1.219 1.132 1.309 -1.3317 -1.6864 -2.1931
48SOL HW2 161 1.199 1.210 1.180 2.5942 -0.2007 -1.9779
48SOL MW1 162 1.249 1.196 1.253 0.2111 -0.7998 -0.3938
49SOL OW1 163 1.965 2.900 2.859 0.2315 -0.1111 -0.2230
49SOL HW1 164 1.977 2.805 2.861 1.1833 0.0150 0.5255
49SOL HW2 165 1.872 2.912 2.839 0.2458 -1.1870 -0.9965
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250SOL MW1 970 1.700 0.662 0.669 -0.0224 0.2779 0.1707
251SOL OW1 971 0.217 0.126 0.442 -0.0313 0.3979 -0.1755
251SOL HW1 972 0.157 0.191 0.478 -0.0022 0.8297 -0.9031
251SOL HW2 973 0.280 0.110 0.512 -0.3265 0.7785 0.1837
251SOL MW1 974 0.217 0.130 0.452 -0.0551 0.4707 -0.2085
252SOL OW1 975 1.690 1.141 0.051 -0.1032 0.5331 0.1620
252SOL HW1 976 1.673 1.094 -0.031 0.8935 1.2610 -0.4706
252SOL HW2 977 1.725 1.225 0.024 -0.0212 0.8899 1.3373
252SOL MW1 978 1.692 1.144 0.041 -0.0066 0.6303 0.2106
253SOL OW1 979 0.569 0.063 2.741 0.1346 -0.2222 0.4319
253SOL HW1 980 0.534 0.137 2.791 -2.8494 -1.7719 0.7585
253SOL HW2 981 0.640 0.029 2.796 0.0049 0.9782 1.3658
253SOL MW1 982 0.572 0.067 2.751 -0.1445 -0.2535 0.5448
254SOL OW1 983 0.187 1.508 1.081 0.3318 -0.2544 -0.0912
254SOL HW1 984 0.114 1.520 1.020 -0.7509 0.9842 1.4253
254SOL HW2 985 0.158 1.549 1.162 1.9006 -1.5808 1.1710
254SOL MW1 986 0.178 1.513 1.082 0.3754 -0.2623 0.1578
255SOL OW1 987 1.397 0.191 1.256 -0.4679 -0.4611 0.2733
255SOL HW1 988 1.381 0.273 1.209 -0.0219 -0.4152 0.1972
255SOL HW2 989 1.400 0.124 1.187 2.2815 -0.1037 -0.0029
255SOL MW1 990 1.396 0.192 1.245 -0.1815 -0.4249 0.2417
256SOL OW1 991 2.174 2.821 1.616 -0.1443 0.0616 -0.0509
256SOL HW1 992 2.189 2.778 1.531 0.8245 2.0903 -0.9576
256SOL HW2 993 2.140 2.752 1.673 -0.7639 -1.3476 -2.0819
256SOL MW1 994 2.173 2.811 1.613 -0.1130 0.1171 -0.3141
257SOL OW1 995 1.151 0.352 2.926 0.2790 -0.7657 -0.1645
257SOL HW1 996 1.095 0.370 3.001 1.5018 -1.1760 0.8683
257SOL HW2 997 1.121 0.268 2.893 -0.7568 -0.2260 -0.6029
257SOL MW1 998 1.144 0.346 2.930 0.2958 -0.7541 -0.1112