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2849 lines (2849 loc) · 192 KB
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Na2SO4 solution
2846
1SO4 O1 1 2.587 0.240 0.842 -0.1958 0.3372 0.0407
1SO4 O2 2 2.405 0.173 0.694 0.6482 -0.3509 -0.4629
1SO4 O3 3 2.520 0.376 0.680 -0.7995 -0.5902 -0.0867
1SO4 O4 4 2.395 0.339 0.846 0.3514 0.4002 0.2079
1SO4 S1 5 2.472 0.280 0.767 0.0567 0.0812 -0.2685
2SO4 O1 6 1.142 1.130 2.704 0.3292 0.6067 0.6781
2SO4 O2 7 1.075 1.125 2.502 -0.0759 -0.5792 -0.3333
2SO4 O3 8 0.911 1.202 2.657 -0.5467 -0.0439 -0.1347
2SO4 O4 9 0.983 0.974 2.630 -0.1439 0.5447 0.1846
2SO4 S1 10 1.027 1.105 2.619 0.2687 -0.3653 -0.1746
3SO4 O1 11 1.894 1.309 2.293 0.1790 -0.0121 0.0822
3SO4 O2 12 1.843 1.108 2.236 0.5802 -0.0963 0.2827
3SO4 O3 13 1.699 1.270 2.180 0.3557 0.2168 -1.1482
3SO4 O4 14 1.719 1.207 2.408 -0.3337 0.7527 -1.1203
3SO4 S1 15 1.786 1.225 2.288 -0.1802 0.0684 0.2958
4SO4 O1 16 2.796 1.036 1.244 0.4626 0.1356 -0.4232
4SO4 O2 17 2.723 0.845 1.218 -0.7408 -0.0118 0.5277
4SO4 O3 18 2.770 0.965 1.046 -0.0352 0.2139 0.1663
4SO4 O4 19 2.608 1.013 1.178 -0.6762 0.3491 0.1391
4SO4 S1 20 2.726 0.978 1.167 0.2192 0.3482 -0.0737
5SO4 O1 21 1.218 0.457 1.596 1.1688 0.0650 0.1645
5SO4 O2 22 1.370 0.440 1.789 0.4352 0.7919 -1.1226
5SO4 O3 23 1.425 0.541 1.602 0.3653 0.2611 -0.3531
5SO4 O4 24 1.409 0.326 1.582 0.5752 -0.1110 0.3205
5SO4 S1 25 1.357 0.431 1.648 -0.5244 0.5930 -0.2444
6SO4 O1 26 1.602 1.154 1.838 0.1396 -0.1431 -0.4786
6SO4 O2 27 1.711 1.230 1.682 -0.1560 0.0592 0.5726
6SO4 O3 28 1.672 1.333 1.866 -0.0449 -0.0125 0.2513
6SO4 O4 29 1.505 1.301 1.740 -0.3482 -0.9193 -0.0220
6SO4 S1 30 1.619 1.266 1.778 -0.6754 0.3400 0.5370
7Na Na1 31 0.505 1.425 2.533 -0.5289 0.1949 0.1635
8Na Na1 32 1.560 1.453 2.065 0.4408 0.2606 0.1007
9Na Na1 33 1.856 1.173 1.901 0.1459 0.5531 -0.3919
10Na Na1 34 0.869 0.569 2.376 -0.4444 -0.4051 -0.1188
11Na Na1 35 2.191 2.193 1.418 0.1124 0.3984 -0.4019
12Na Na1 36 2.181 0.562 1.518 0.0057 0.0743 0.3016
13Na Na1 37 1.583 1.083 2.093 0.3401 0.2436 -0.4016
14Na Na1 38 1.461 2.267 2.358 0.0012 0.1872 0.2194
15Na Na1 39 1.316 0.401 1.354 -0.4768 0.1398 -0.0799
16Na Na1 40 2.783 0.843 0.839 -0.1915 -0.0674 0.2349
17Na Na1 41 0.019 0.056 2.034 0.8172 -0.0731 0.0924
18Na Na1 42 1.190 1.240 2.063 -0.3003 0.1509 -0.3633
19SOL OW1 43 1.089 0.886 1.946 -0.5955 0.5439 0.3652
19SOL HW1 44 1.079 0.808 1.891 -1.5746 -0.3680 1.8070
19SOL HW2 45 1.086 0.959 1.884 -0.7038 -0.5041 -0.8946
19SOL MW1 46 1.088 0.886 1.936 -0.6929 0.3683 0.3815
20SOL OW1 47 1.101 1.650 0.179 0.2339 0.1608 -0.1929
20SOL HW1 48 1.061 1.566 0.201 -1.3121 1.3345 1.7660
20SOL HW2 49 1.059 1.676 0.097 -1.7116 0.4902 0.8677
20SOL MW1 50 1.093 1.645 0.174 -0.0789 0.2955 0.0777
21SOL OW1 51 2.553 0.999 1.482 -0.8219 -0.2222 -0.0675
21SOL HW1 52 2.510 0.972 1.401 -0.7110 -1.9131 0.4131
21SOL HW2 53 2.641 1.024 1.455 -0.7057 -1.0200 -0.4474
21SOL MW1 54 2.557 0.999 1.473 -0.8015 -0.4452 -0.0585
22SOL OW1 55 0.481 1.756 1.579 -0.0747 -0.4170 -0.2032
22SOL HW1 56 0.513 1.818 1.514 1.8683 -0.5915 0.5437
22SOL HW2 57 0.557 1.739 1.635 -1.2584 -1.5494 1.0943
22SOL MW1 58 0.491 1.760 1.578 -0.0066 -0.5342 -0.0200
23SOL OW1 59 0.725 2.137 0.984 0.6585 -0.6951 -0.5137
23SOL HW1 60 0.646 2.181 1.014 1.3668 0.4713 -0.3043
23SOL HW2 61 0.694 2.056 0.943 -0.6998 0.1873 -1.2612
23SOL MW1 62 0.715 2.133 0.983 0.6003 -0.5115 -0.5619
24SOL OW1 63 2.105 0.813 1.940 0.2619 0.1911 0.1606
24SOL HW1 64 2.200 0.801 1.929 0.3048 0.3513 0.3544
24SOL HW2 65 2.096 0.854 2.026 0.0004 -0.0352 0.2405
24SOL MW1 66 2.113 0.815 1.947 0.2423 0.1852 0.1851
25SOL OW1 67 1.707 1.551 0.370 0.2042 0.0383 -0.4022
25SOL HW1 68 1.641 1.564 0.303 -0.5710 3.2658 0.8633
25SOL HW2 69 1.678 1.605 0.444 1.8054 -2.1902 1.9899
25SOL MW1 70 1.699 1.557 0.371 0.2782 0.1278 -0.0744
26SOL OW1 71 0.468 1.098 0.648 -0.6753 -0.5164 -0.0255
26SOL HW1 72 0.435 1.014 0.679 -0.7760 -0.3661 0.2761
26SOL HW2 73 0.392 1.143 0.612 -0.4598 -0.9158 -1.0147
26SOL MW1 74 0.459 1.095 0.647 -0.6651 -0.5387 -0.0872
27SOL OW1 75 0.518 0.476 1.653 0.0950 -0.0361 -0.7477
27SOL HW1 76 0.604 0.487 1.613 1.4613 0.5540 2.2813
27SOL HW2 77 0.514 0.383 1.676 0.6625 0.3139 0.7649
27SOL MW1 78 0.525 0.469 1.651 0.2683 0.0482 -0.3407
28SOL OW1 79 2.493 1.254 1.315 0.3051 -0.0011 -0.1492
28SOL HW1 80 2.408 1.215 1.335 0.8222 -0.9775 0.1767
28SOL HW2 81 2.530 1.196 1.248 0.1275 1.2053 -1.3296
28SOL MW1 82 2.488 1.245 1.311 0.3355 0.0195 -0.2258
29SOL OW1 83 1.989 0.307 1.095 -0.9878 -0.3395 0.0985
29SOL HW1 84 1.961 0.309 1.187 -1.1734 0.8301 0.0206
29SOL HW2 85 1.973 0.396 1.063 2.2526 0.2135 -0.1384
29SOL MW1 86 1.985 0.315 1.100 -0.7140 -0.1851 0.0703
30SOL OW1 87 0.606 0.342 0.018 0.4618 -0.8082 0.1505
30SOL HW1 88 0.587 0.413 0.079 -2.2329 0.3943 -1.9615
30SOL HW2 89 0.538 0.277 0.035 0.9368 -1.4053 -0.2037
30SOL MW1 90 0.598 0.342 0.025 0.2629 -0.7540 -0.0705
31SOL OW1 91 2.666 2.137 0.823 0.4219 -0.2492 -0.5816
31SOL HW1 92 2.713 2.110 0.744 -0.0842 -0.3064 -0.8667
31SOL HW2 93 2.588 2.182 0.790 0.8620 0.8814 -0.1146
31SOL MW1 94 2.663 2.139 0.813 0.4160 -0.1530 -0.5653
32SOL OW1 95 0.393 1.986 2.514 -0.9059 -0.2806 0.7463
32SOL HW1 96 0.479 2.023 2.492 -1.8900 0.8170 -1.3129
32SOL HW2 97 0.340 2.061 2.540 -1.8930 -0.6709 -0.1051
32SOL MW1 98 0.396 1.996 2.514 -1.0825 -0.2172 0.4855
33SOL OW1 99 0.425 2.192 0.571 0.0457 0.6020 0.3264
33SOL HW1 100 0.370 2.176 0.495 1.0125 -1.3056 0.0101
33SOL HW2 101 0.434 2.107 0.613 1.4828 1.1792 1.2376
33SOL MW1 102 0.421 2.183 0.568 0.2611 0.4827 0.3797
34SOL OW1 103 0.874 2.812 2.333 0.0663 -0.5184 0.2956
34SOL HW1 104 0.822 2.732 2.342 0.5907 -0.8921 0.0214
34SOL HW2 105 0.962 2.781 2.309 0.3113 0.1290 0.3588
34SOL MW1 106 0.877 2.802 2.331 0.1353 -0.4939 0.2767
35SOL OW1 107 2.142 1.440 2.340 -0.5343 0.3568 0.9528
35SOL HW1 108 2.055 1.401 2.334 -0.7099 0.7883 0.6662
35SOL HW2 109 2.131 1.528 2.304 0.5863 -0.4510 -1.4307
35SOL MW1 110 2.133 1.444 2.336 -0.4496 0.3231 0.7136
36SOL OW1 111 0.036 2.327 2.358 -0.4671 0.3440 -0.0686
36SOL HW1 112 0.106 2.359 2.300 0.3109 -0.1373 0.5897
36SOL HW2 113 0.031 2.392 2.428 -2.7027 1.9154 -1.6474
36SOL MW1 114 0.042 2.336 2.359 -0.5977 0.4417 -0.1511
37SOL OW1 115 1.840 1.068 2.735 0.4123 -0.1774 -0.0123
37SOL HW1 116 1.870 1.148 2.693 0.6634 -0.0278 0.4539
37SOL HW2 117 1.919 1.025 2.767 0.0321 1.1490 2.8906
37SOL MW1 118 1.849 1.071 2.734 0.4007 -0.0451 0.2896
38SOL OW1 119 1.935 2.080 1.613 -0.3928 0.1843 -0.0134
38SOL HW1 120 1.964 2.121 1.695 0.1050 0.0012 -0.1009
38SOL HW2 121 1.844 2.055 1.631 -0.1713 -0.1998 0.6122
38SOL MW1 122 1.929 2.082 1.622 -0.3284 0.1335 0.0348
39SOL OW1 123 2.640 1.956 1.382 0.4837 -0.1229 -0.6845
39SOL HW1 124 2.702 2.020 1.418 -0.7548 0.7261 -0.0380
39SOL HW2 125 2.634 1.977 1.289 0.1784 0.6222 -0.4970
39SOL MW1 126 2.645 1.964 1.377 0.3454 0.0199 -0.6097
40SOL OW1 127 2.588 1.536 0.853 -0.1497 0.0503 0.2952
40SOL HW1 128 2.503 1.541 0.809 -1.4348 0.0006 2.7054
40SOL HW2 129 2.613 1.444 0.845 -0.4110 0.0271 -0.2784
40SOL MW1 130 2.582 1.528 0.848 -0.2883 0.0437 0.4598
41SOL OW1 131 1.108 1.625 1.094 -0.2654 -0.1016 -0.9901
41SOL HW1 132 1.098 1.537 1.131 -0.1488 -0.1046 -0.9667
41SOL HW2 133 1.135 1.611 1.003 0.0970 -0.0845 -0.8836
41SOL MW1 134 1.109 1.616 1.089 -0.2224 -0.1003 -0.9785
42SOL OW1 135 0.671 1.160 0.854 0.9508 -0.2106 -0.0395
42SOL HW1 136 0.760 1.125 0.846 0.6528 -0.9243 -0.2722
42SOL HW2 137 0.627 1.132 0.774 0.9194 1.3710 -0.6014
42SOL MW1 138 0.675 1.154 0.846 0.9213 -0.1329 -0.1107
43SOL OW1 139 1.436 1.497 2.254 0.3769 -0.4688 0.5616
43SOL HW1 140 1.345 1.495 2.222 1.1289 1.0566 -1.8291
43SOL HW2 141 1.439 1.429 2.321 -1.6661 -2.9255 -1.7044
43SOL MW1 142 1.428 1.491 2.257 0.2612 -0.5522 0.1443
44SOL OW1 143 2.178 0.591 1.272 0.2290 -0.1064 0.6059
44SOL HW1 144 2.126 0.665 1.240 -0.6737 -0.9621 0.0721
44SOL HW2 145 2.252 0.587 1.211 0.0312 0.0650 0.3506
44SOL MW1 146 2.180 0.597 1.263 0.1303 -0.1677 0.5352
45SOL OW1 147 0.324 0.573 1.943 0.6554 -0.7133 -0.5774
45SOL HW1 148 0.402 0.621 1.971 -0.2692 0.3755 0.1579
45SOL HW2 149 0.339 0.483 1.974 2.3117 -0.8807 -1.8025
45SOL MW1 150 0.332 0.569 1.948 0.7210 -0.6307 -0.6213
46SOL OW1 151 1.533 0.152 2.418 -0.2271 -0.4064 -0.1317
46SOL HW1 152 1.567 0.062 2.420 -0.5624 -0.5292 0.2404
46SOL HW2 153 1.438 0.142 2.425 -0.6266 -0.1978 -4.2059
46SOL MW1 154 1.528 0.143 2.419 -0.2930 -0.3987 -0.4634
47SOL OW1 155 0.606 1.132 0.138 -0.3931 0.3213 0.3367
47SOL HW1 156 0.540 1.071 0.106 0.0938 0.9244 -1.8379
47SOL HW2 157 0.579 1.150 0.229 -2.6490 -0.2003 -0.1966
47SOL MW1 158 0.597 1.128 0.144 -0.5517 0.3286 0.0940
48SOL OW1 159 1.837 0.081 1.062 -0.2280 0.7000 -0.0925
48SOL HW1 160 1.891 0.034 0.999 1.8415 0.9418 1.4216
48SOL HW2 161 1.885 0.163 1.077 -1.2134 1.0818 1.0054
48SOL MW1 162 1.846 0.084 1.058 -0.1308 0.7559 0.1415
49SOL OW1 163 1.147 1.002 0.152 0.1441 0.5901 0.0950
49SOL HW1 164 1.116 1.042 0.071 1.9140 2.9445 0.5360
49SOL HW2 165 1.239 1.028 0.158 1.5076 -3.8489 0.2554
49SOL MW1 166 1.153 1.008 0.146 0.4249 0.4033 0.1489
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251SOL HW2 973 1.002 0.283 2.737 1.3144 -2.5819 0.0822
251SOL MW1 974 1.062 0.308 2.676 0.3515 -0.7275 -0.1411
252SOL OW1 975 0.375 1.660 0.572 -0.0732 -0.8467 0.1990
252SOL HW1 976 0.466 1.637 0.593 -0.7103 -2.5963 1.1484
252SOL HW2 977 0.358 1.739 0.622 -0.0503 -2.3018 2.5743
252SOL MW1 978 0.382 1.665 0.578 -0.1283 -1.1339 0.4969
253SOL OW1 979 1.328 1.458 0.226 -0.0786 -0.0618 0.2217
253SOL HW1 980 1.292 1.448 0.138 -0.1655 2.1741 -0.0214
253SOL HW2 981 1.416 1.491 0.212 0.2760 -0.6698 0.9678
253SOL MW1 982 1.333 1.460 0.217 -0.0546 0.0841 0.2667
254SOL OW1 983 2.028 0.278 0.110 -0.7190 -0.3219 0.0504
254SOL HW1 984 1.976 0.310 0.037 1.4427 3.2293 -0.0742
254SOL HW2 985 2.091 0.218 0.071 -1.0778 -0.2645 -0.6194
254SOL MW1 986 2.029 0.276 0.100 -0.5575 0.0014 -0.0208
255SOL OW1 987 0.194 0.758 1.223 0.3256 0.1961 -0.3563
255SOL HW1 988 0.197 0.669 1.188 -0.1870 0.0812 -0.1073
255SOL HW2 989 0.109 0.791 1.194 0.4531 0.5536 -0.3176
255SOL MW1 990 0.187 0.753 1.217 0.2911 0.2179 -0.3305
256SOL OW1 991 0.938 0.523 0.570 0.3299 0.7749 0.3764
256SOL HW1 992 0.885 0.570 0.634 -1.8778 0.3051 -1.0194
256SOL HW2 993 1.004 0.587 0.542 0.6771 1.3072 2.3148
256SOL MW1 994 0.939 0.533 0.573 0.1632 0.7805 0.4251
257SOL OW1 995 1.401 1.205 2.209 0.1523 0.0124 0.6950
257SOL HW1 996 1.460 1.262 2.258 0.8238 -1.3829 1.5375
257SOL HW2 997 1.349 1.160 2.275 1.3750 -2.2120 0.2079
257SOL MW1 998 1.402 1.206 2.219 0.3220 -0.3119 0.7268