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3245 lines (3245 loc) · 219 KB
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Na2-SO4 solution
3242
1SO4 O1 1 1.456 2.310 2.404 0.0373 -0.0611 -0.3102
1SO4 O2 2 1.565 2.423 2.266 0.2208 0.2975 -0.4140
1SO4 O3 3 1.651 2.398 2.451 -0.3277 -0.1038 -0.0657
1SO4 O4 4 1.490 2.549 2.450 0.5155 0.5993 -0.0228
1SO4 S1 5 1.537 2.417 2.393 -0.0578 0.1506 -0.0211
2SO4 O1 6 2.073 1.209 0.817 0.1868 0.2389 -0.8133
2SO4 O2 7 2.213 1.310 0.732 -0.7163 0.2929 -0.3627
2SO4 O3 8 2.262 1.158 0.857 0.4995 -0.2002 -0.4866
2SO4 O4 9 2.161 1.333 0.937 -0.4154 -0.1500 0.4888
2SO4 S1 10 2.177 1.251 0.827 0.0212 -0.0340 -0.3530
3SO4 O1 11 0.427 2.019 2.510 0.0705 0.1912 -0.0863
3SO4 O2 12 0.275 2.160 2.471 0.2152 0.0087 -0.1490
3SO4 O3 13 0.486 2.210 2.411 -0.6587 -0.1041 0.3729
3SO4 O4 14 0.421 2.196 2.629 -0.5171 -0.1001 0.6018
3SO4 S1 15 0.404 2.142 2.509 -0.3660 0.2857 0.1614
4SO4 O1 16 0.763 0.849 0.550 0.6545 -0.5880 -0.1541
4SO4 O2 17 0.606 0.794 0.664 -0.3575 0.4598 -0.1735
4SO4 O3 18 0.655 0.681 0.528 0.0513 0.5213 0.2729
4SO4 O4 19 0.567 0.835 0.475 0.8206 -0.0806 0.3639
4SO4 S1 20 0.651 0.789 0.554 -0.2983 -0.3423 0.5689
5SO4 O1 21 2.505 1.166 2.298 0.3702 0.0857 0.5367
5SO4 O2 22 2.405 1.330 2.377 -0.2017 -0.6256 0.4006
5SO4 O3 23 2.460 1.144 2.500 0.0831 0.2959 0.4994
5SO4 O4 24 2.310 1.144 2.351 -0.1227 -0.1182 0.5279
5SO4 S1 25 2.416 1.187 2.374 0.5054 0.4264 -0.2466
6SO4 O1 26 2.031 2.412 2.325 0.5964 -0.1515 -0.5084
6SO4 O2 27 1.926 2.595 2.284 -0.6701 0.0872 -0.0185
6SO4 O3 28 2.121 2.614 2.359 -0.1474 -0.1544 -0.4517
6SO4 O4 29 1.965 2.537 2.489 0.5136 0.2394 0.3286
6SO4 S1 30 2.014 2.536 2.375 0.0003 -0.7197 0.0103
7Na Na1 31 1.434 1.566 1.667 0.3901 -0.2277 0.1666
8Na Na1 32 0.705 1.644 0.176 0.0910 0.7783 0.0299
9Na Na1 33 1.731 2.608 2.519 -0.2970 -0.0973 0.5526
10Na Na1 34 2.577 1.366 2.537 0.1394 0.3684 -0.0334
11Na Na1 35 0.431 0.662 0.383 0.0192 -0.0738 0.0219
12Na Na1 36 2.619 0.022 2.035 -0.3303 0.2042 -0.1655
13Na Na1 37 1.806 2.354 2.256 0.4719 0.0258 -0.0079
14Na Na1 38 2.053 1.032 2.660 -0.0880 0.5485 -0.3844
15Na Na1 39 0.548 2.254 2.188 -0.6520 -0.0105 0.3193
16Na Na1 40 0.597 1.223 0.284 -0.1769 -0.2552 -0.3037
17Na Na1 41 2.934 1.277 0.113 -0.1675 0.1960 -0.3406
18Na Na1 42 2.267 1.739 0.525 0.4306 0.0403 0.2217
19SOL OW1 43 1.494 1.613 2.695 0.0197 0.6669 -0.7271
19SOL HW1 44 1.469 1.548 2.761 -0.1048 0.1342 -1.2992
19SOL HW2 45 1.547 1.564 2.632 1.4773 1.5079 -0.1873
19SOL MW1 46 1.497 1.603 2.696 0.1391 0.6946 -0.7300
20SOL OW1 47 0.426 2.863 2.340 0.0800 -0.5241 0.5023
20SOL HW1 48 0.388 2.877 2.427 -0.9667 1.4104 -0.2463
20SOL HW2 49 0.377 2.789 2.304 0.7868 -1.6015 1.6847
20SOL MW1 50 0.418 2.858 2.345 0.0495 -0.4473 0.5412
21SOL OW1 51 0.799 0.458 2.931 0.0664 -0.0088 0.8122
21SOL HW1 52 0.745 0.382 2.911 -0.3581 0.8737 -1.6556
21SOL HW2 53 0.853 0.470 2.853 3.0327 -0.1626 2.7683
21SOL MW1 54 0.799 0.453 2.922 0.2942 0.0565 0.7664
22SOL OW1 55 0.294 1.275 2.679 0.7028 -0.3286 -0.0511
22SOL HW1 56 0.339 1.209 2.732 0.9927 -0.6151 -0.6507
22SOL HW2 57 0.364 1.332 2.648 0.5764 -0.3822 -0.4350
22SOL MW1 58 0.304 1.274 2.681 0.7175 -0.3591 -0.1392
23SOL OW1 59 1.309 2.708 0.231 0.4809 -0.1461 0.4911
23SOL HW1 60 1.380 2.764 0.199 -0.7438 1.8580 1.1779
23SOL HW2 61 1.230 2.761 0.220 -0.6729 -1.6040 1.5382
23SOL MW1 62 1.308 2.718 0.227 0.2677 -0.0972 0.6464
24SOL OW1 63 2.651 0.340 2.649 -0.1335 0.5966 -0.4696
24SOL HW1 64 2.733 0.361 2.694 -0.4217 0.1816 0.2661
24SOL HW2 65 2.614 0.424 2.625 1.9326 0.7460 -3.4471
24SOL MW1 66 2.655 0.349 2.651 0.0258 0.5728 -0.6705
25SOL OW1 67 2.231 2.025 1.784 -0.1260 0.4568 0.1631
25SOL HW1 68 2.137 2.041 1.792 -0.3907 -1.4135 1.0466
25SOL HW2 69 2.238 1.930 1.773 1.5930 0.7056 -1.0304
25SOL MW1 70 2.223 2.018 1.784 0.0043 0.3115 0.1353
26SOL OW1 71 1.609 0.160 2.588 -0.0855 0.2095 -0.3535
26SOL HW1 72 1.586 0.083 2.536 0.7435 -0.4068 0.1942
26SOL HW2 73 1.704 0.164 2.586 -0.1142 1.1230 -0.2359
26SOL MW1 74 1.615 0.154 2.583 -0.0138 0.2361 -0.2938
27SOL OW1 75 0.319 0.754 1.315 0.3195 0.5396 -0.6681
27SOL HW1 76 0.247 0.786 1.261 1.0276 3.0690 -0.1953
27SOL HW2 77 0.398 0.772 1.264 0.7518 -0.4869 -0.3800
27SOL MW1 78 0.320 0.758 1.306 0.4217 0.6743 -0.5999
28SOL OW1 79 1.648 2.142 2.587 0.3966 -0.2555 -0.4190
28SOL HW1 80 1.645 2.089 2.508 -0.6582 -1.7349 0.5877
28SOL HW2 81 1.655 2.232 2.556 -1.4512 -0.7060 -2.2227
28SOL MW1 82 1.649 2.145 2.577 0.1365 -0.4284 -0.4904
29SOL OW1 83 1.401 1.203 2.441 0.2529 0.1662 -0.2977
29SOL HW1 84 1.472 1.147 2.474 1.2094 1.5499 0.0400
29SOL HW2 85 1.331 1.193 2.506 1.0755 0.6958 0.6907
29SOL MW1 86 1.401 1.197 2.450 0.4123 0.3377 -0.1789
30SOL OW1 87 1.065 1.160 2.206 0.5651 -1.0863 -0.4632
30SOL HW1 88 1.001 1.195 2.268 -0.0297 -1.3133 -0.9442
30SOL HW2 89 1.040 1.068 2.194 0.2787 -0.8758 -1.5378
30SOL MW1 90 1.057 1.155 2.211 0.4862 -1.0878 -0.6026
31SOL OW1 91 0.830 1.801 2.600 0.0549 0.0634 -0.7652
31SOL HW1 92 0.890 1.742 2.555 -1.6667 -2.6623 0.3804
31SOL HW2 93 0.884 1.845 2.666 1.1639 -0.8832 -1.0333
31SOL MW1 94 0.840 1.800 2.602 -0.0000 -0.2657 -0.6865
32SOL OW1 95 1.611 1.436 0.167 -0.7607 0.0861 0.1293
32SOL HW1 96 1.566 1.426 0.251 1.0123 0.1046 1.1168
32SOL HW2 97 1.664 1.515 0.178 -0.5031 0.0670 -0.9957
32SOL MW1 98 1.612 1.442 0.176 -0.5787 0.0860 0.1170
33SOL OW1 99 0.242 0.466 1.071 0.0125 -0.1330 0.2943
33SOL HW1 100 0.331 0.467 1.107 -0.7706 2.2593 2.3247
33SOL HW2 101 0.226 0.557 1.045 -2.0041 -0.4251 0.4478
33SOL MW1 102 0.249 0.474 1.072 -0.2384 0.0552 0.4900
34SOL OW1 103 0.663 0.846 0.003 0.2811 0.0763 0.2667
34SOL HW1 104 0.642 0.906 0.075 0.1537 1.0172 -0.5556
34SOL HW2 105 0.720 0.897 -0.055 1.4804 -1.1089 0.3676
34SOL MW1 106 0.666 0.856 0.005 0.3771 0.0544 0.2021
35SOL OW1 107 2.059 0.643 0.485 -0.0160 -0.1484 0.2027
35SOL HW1 108 2.030 0.667 0.574 0.8445 0.4089 0.3366
35SOL HW2 109 2.051 0.547 0.483 1.4338 -0.3145 1.4105
35SOL MW1 110 2.055 0.636 0.493 0.1911 -0.1134 0.3230
36SOL OW1 111 1.384 0.237 0.408 0.5422 0.3935 -0.0608
36SOL HW1 112 1.456 0.297 0.389 0.8392 0.3583 0.9573
36SOL HW2 113 1.369 0.246 0.502 -1.0455 0.6922 -0.3236
36SOL MW1 114 1.389 0.243 0.415 0.4265 0.4171 0.0069
37SOL OW1 115 1.453 1.014 0.819 0.1877 -0.2385 0.5494
37SOL HW1 116 1.521 0.974 0.874 -0.8135 -0.6057 1.5258
37SOL HW2 117 1.404 0.939 0.785 1.3766 -0.0674 -1.6203
37SOL MW1 118 1.455 1.003 0.821 0.2045 -0.2560 0.4425
38SOL OW1 119 1.032 0.488 2.192 0.1414 -0.7529 0.4085
38SOL HW1 120 0.953 0.517 2.147 1.9466 0.1686 -2.2571
38SOL HW2 121 1.073 0.426 2.132 2.8306 0.8423 0.5199
38SOL MW1 122 1.029 0.485 2.183 0.5442 -0.5274 0.1796
39SOL OW1 123 1.759 1.185 0.794 0.0439 0.0006 0.1928
39SOL HW1 124 1.710 1.216 0.870 -1.1458 -0.8146 -0.2416
39SOL HW2 125 1.851 1.187 0.823 -0.3679 0.0052 1.5345
39SOL MW1 126 1.763 1.188 0.803 -0.0996 -0.0721 0.2741
40SOL OW1 127 2.379 0.255 2.103 0.1587 -0.5250 0.3266
40SOL HW1 128 2.441 0.206 2.157 0.4753 0.9773 1.3587
40SOL HW2 129 2.294 0.240 2.144 0.2760 -0.1181 0.7287
40SOL MW1 130 2.377 0.249 2.111 0.1976 -0.3539 0.4551
41SOL OW1 131 1.432 1.198 0.607 -0.1654 -0.2624 0.0035
41SOL HW1 132 1.451 1.138 0.680 0.2149 -1.4655 -1.0621
41SOL HW2 133 1.445 1.144 0.529 0.5553 1.3241 -0.9859
41SOL MW1 134 1.435 1.187 0.607 -0.0668 -0.2281 -0.1806
42SOL OW1 135 1.815 0.937 1.121 -0.5154 -0.1485 -0.4810
42SOL HW1 136 1.777 0.922 1.207 -0.3851 -0.8855 -0.5496
42SOL HW2 137 1.868 1.017 1.131 -0.6753 -0.1099 0.0574
42SOL MW1 138 1.816 0.943 1.129 -0.5181 -0.2111 -0.4389
43SOL OW1 139 2.208 0.807 1.052 0.0309 0.3506 0.1564
43SOL HW1 140 2.227 0.756 0.974 -1.4862 -0.0838 0.0550
43SOL HW2 141 2.214 0.898 1.024 -1.6211 0.1975 -0.7595
43SOL MW1 142 2.211 0.811 1.043 -0.2531 0.2980 0.0652
44SOL OW1 143 1.483 0.026 2.272 -0.0162 0.4841 0.1508
44SOL HW1 144 1.528 0.011 2.189 -0.3413 -1.7837 0.3277
44SOL HW2 145 1.514 0.111 2.302 -1.5193 2.3599 -3.3031
44SOL MW1 146 1.490 0.032 2.267 -0.1800 0.4490 -0.1428
45SOL OW1 147 1.608 2.876 2.005 0.1246 0.2708 -0.1251
45SOL HW1 148 1.679 2.939 2.020 -0.4588 1.2101 -1.1915
45SOL HW2 149 1.640 2.794 2.042 1.2819 0.9704 0.4582
45SOL MW1 150 1.617 2.875 2.010 0.1760 0.4177 -0.1684
46SOL OW1 151 0.874 1.455 2.703 0.2915 -0.0748 -0.0147
46SOL HW1 152 0.904 1.371 2.739 -1.7415 -0.6818 0.3027
46SOL HW2 153 0.947 1.485 2.648 1.3421 -1.6635 0.4837
46SOL MW1 154 0.883 1.450 2.702 0.2034 -0.2716 0.0584
47SOL OW1 155 0.625 1.734 0.374 -1.0545 0.3661 0.2360
47SOL HW1 156 0.560 1.743 0.444 -0.2222 0.8275 0.9656
47SOL HW2 157 0.670 1.819 0.373 0.0807 -0.2324 0.3041
47SOL MW1 158 0.623 1.743 0.380 -0.8782 0.3538 0.3075
48SOL OW1 159 1.776 2.903 1.413 0.2487 -0.1694 -0.1190
48SOL HW1 160 1.798 2.982 1.364 1.7974 -0.0492 0.7397
48SOL HW2 161 1.733 2.934 1.492 0.1636 -0.2268 -0.1423
48SOL MW1 162 1.774 2.913 1.415 0.3798 -0.1637 -0.0441
49SOL OW1 163 2.426 2.862 2.846 -0.1747 0.1043 -0.3089
49SOL HW1 164 2.363 2.932 2.861 -0.5947 -0.0455 -1.3519
49SOL HW2 165 2.443 2.864 2.752 0.5420 -0.5671 -0.1998
49SOL MW1 166 2.422 2.868 2.839 -0.1481 0.0307 -0.3926
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251SOL HW2 973 0.335 1.541 1.869 -0.0409 0.5476 0.8695
251SOL MW1 974 0.281 1.606 1.839 -0.2088 -0.0393 -0.1472
252SOL OW1 975 0.113 2.196 0.288 0.8576 -0.1452 -0.0346
252SOL HW1 976 0.185 2.207 0.350 -0.5235 2.0872 1.2324
252SOL HW2 977 0.120 2.270 0.228 -1.5721 1.3042 1.3746
252SOL MW1 978 0.120 2.203 0.288 0.5161 0.1847 0.2052
253SOL OW1 979 2.785 1.250 2.561 -0.4581 0.0256 -0.1992
253SOL HW1 980 2.789 1.191 2.486 1.0193 -0.6795 0.3986
253SOL HW2 981 2.835 1.327 2.534 -1.8507 0.7463 -0.7503
253SOL MW1 982 2.790 1.252 2.552 -0.4505 0.0270 -0.1950
254SOL OW1 983 0.167 2.369 2.293 -0.4938 -0.8425 -0.2080
254SOL HW1 984 0.220 2.329 2.361 0.3947 0.4457 -0.1176
254SOL HW2 985 0.227 2.380 2.219 -0.2731 1.7388 0.3141
254SOL MW1 986 0.177 2.367 2.292 -0.3944 -0.4958 -0.1531
255SOL OW1 987 0.627 1.452 2.306 0.3094 -0.1626 -0.0120
255SOL HW1 988 0.682 1.521 2.269 -0.1307 -0.6848 -1.6641
255SOL HW2 989 0.576 1.419 2.232 -1.1622 -0.6959 1.2012
255SOL MW1 990 0.627 1.455 2.296 0.1381 -0.2572 -0.0513
256SOL OW1 991 0.377 2.480 2.504 -0.3731 -0.2434 -0.4160
256SOL HW1 992 0.425 2.437 2.434 0.5077 -1.1434 0.7266
256SOL HW2 993 0.382 2.419 2.578 2.1525 2.4166 1.7160
256SOL MW1 994 0.382 2.470 2.505 -0.0678 -0.0857 -0.1226
257SOL OW1 995 2.630 1.273 1.895 -0.1729 -0.2606 -0.2467
257SOL HW1 996 2.578 1.330 1.951 0.6923 -0.4612 0.7743
257SOL HW2 997 2.580 1.191 1.893 -0.7722 0.1106 -0.6863
257SOL MW1 998 2.621 1.271 1.900 -0.1490 -0.2454 -0.1946