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2849 lines (2849 loc) · 192 KB
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Na2SO4 solution
2846
1SO4 O1 1 1.802 2.848 1.894 -1.2003 -0.2323 0.0018
1SO4 O2 2 1.776 3.019 2.052 0.5490 0.2604 -0.9035
1SO4 O3 3 1.815 3.062 1.839 1.0527 -0.3469 0.1373
1SO4 O4 4 1.983 2.986 1.957 -0.4471 -0.2607 0.4992
1SO4 S1 5 1.838 2.979 1.938 -0.1008 -0.0247 -0.4054
2SO4 O1 6 0.911 1.834 2.232 -0.2389 0.4847 -0.2496
2SO4 O2 7 1.084 1.948 2.161 -0.1818 0.4878 0.1600
2SO4 O3 8 1.114 1.795 2.320 -0.1776 0.0902 0.6367
2SO4 O4 9 1.012 2.004 2.352 0.3080 -0.4209 -0.5678
2SO4 S1 10 1.029 1.894 2.262 -0.0811 -0.1254 -0.0552
3SO4 O1 11 1.338 1.438 2.039 -0.5179 0.3617 0.1584
3SO4 O2 12 1.582 1.441 2.047 -0.4953 0.1509 0.7528
3SO4 O3 13 1.465 1.370 1.869 0.1805 -0.2463 -0.0552
3SO4 O4 14 1.461 1.243 2.057 -0.1810 1.0776 -0.2038
3SO4 S1 15 1.456 1.369 2.006 -0.0624 -0.4727 0.2899
4SO4 O1 16 0.310 0.930 1.190 0.0079 -0.1907 -0.1235
4SO4 O2 17 0.130 0.892 1.052 0.2971 -0.6925 -0.7477
4SO4 O3 18 0.194 0.723 1.171 0.0003 -0.7245 0.3952
4SO4 O4 19 0.315 0.816 1.003 -0.1240 0.0661 0.8247
4SO4 S1 20 0.242 0.839 1.099 -0.4023 -0.0085 0.3971
5SO4 O1 21 2.853 0.055 1.714 0.2643 0.3512 0.1524
5SO4 O2 22 2.898 0.252 1.786 -0.1131 1.1753 0.0578
5SO4 O3 23 2.724 0.148 1.849 0.1093 -0.0114 0.7843
5SO4 O4 24 2.745 0.244 1.636 0.1217 -0.4342 0.2019
5SO4 S1 25 2.815 0.185 1.738 -0.0821 0.6764 -0.0459
6SO4 O1 26 1.978 1.202 1.548 0.1206 -0.2805 0.0805
6SO4 O2 27 2.180 1.299 1.533 -0.1294 -0.6523 0.1205
6SO4 O3 28 2.156 1.095 1.586 0.3782 0.2487 0.3527
6SO4 O4 29 2.085 1.244 1.721 0.1828 0.8762 0.0643
6SO4 S1 30 2.103 1.208 1.596 -0.0006 -0.1439 -0.1242
7Na Na1 31 1.172 1.771 2.553 -0.1123 -0.3872 -0.0062
8Na Na1 32 1.657 1.295 1.773 0.1168 -0.1438 -0.3701
9Na Na1 33 2.165 1.478 1.367 0.5197 -0.4110 0.0654
10Na Na1 34 1.471 0.641 1.927 0.4221 0.6605 0.1420
11Na Na1 35 3.182 2.278 2.194 0.0184 -0.0339 -0.2982
12Na Na1 36 2.149 2.836 1.863 0.1542 0.0826 0.1356
13Na Na1 37 2.270 0.878 1.634 0.3047 -0.2351 0.1119
14Na Na1 38 1.213 2.447 2.029 -0.2037 0.7954 0.0219
15Na Na1 39 3.274 0.135 2.016 0.1874 -0.1840 0.0889
16Na Na1 40 0.307 0.546 1.063 -0.4268 0.0286 0.2225
17Na Na1 41 2.319 0.353 1.802 -0.1070 -0.3425 0.4283
18Na Na1 42 0.456 2.097 1.196 0.2937 -0.4034 -0.4787
19SOL OW1 43 0.165 0.163 0.977 -0.6050 0.3344 0.5249
19SOL HW1 44 0.233 0.102 0.947 -0.1079 1.5088 -0.7915
19SOL HW2 45 0.084 0.112 0.976 -0.2851 -0.1535 -1.0880
19SOL MW1 46 0.164 0.153 0.974 -0.5318 0.3959 0.2624
20SOL OW1 47 2.784 3.334 1.265 0.6036 0.1659 -0.5261
20SOL HW1 48 2.756 3.400 1.328 -0.6617 -0.2558 -0.6362
20SOL HW2 49 2.878 3.348 1.257 1.4508 -1.9017 3.9988
20SOL MW1 50 2.790 3.341 1.270 0.5662 -0.0571 -0.1305
21SOL OW1 51 3.243 0.899 1.195 0.4505 0.2033 0.5471
21SOL HW1 52 3.327 0.879 1.155 1.5736 -0.4365 3.1530
21SOL HW2 53 3.226 0.990 1.172 0.1618 -0.6303 -2.8749
21SOL MW1 54 3.249 0.905 1.189 0.5253 0.0713 0.4739
22SOL OW1 55 0.295 3.302 1.210 0.1128 -0.0140 -0.1889
22SOL HW1 56 0.249 3.358 1.273 1.1199 -1.0160 1.4458
22SOL HW2 57 0.268 3.213 1.233 1.0884 -0.4376 -0.6846
22SOL MW1 58 0.288 3.299 1.218 0.2904 -0.1417 -0.0869
23SOL OW1 59 3.044 0.051 1.266 0.0009 0.2486 0.2259
23SOL HW1 60 3.061 0.144 1.249 -0.6098 0.3514 0.1848
23SOL HW2 61 3.065 0.040 1.359 -1.1602 0.7162 0.5564
23SOL MW1 62 3.048 0.058 1.273 -0.1579 0.2997 0.2518
24SOL OW1 63 0.710 0.231 2.026 -0.1495 -0.8035 -0.4602
24SOL HW1 64 0.805 0.225 2.041 -0.0436 1.3360 -0.1376
24SOL HW2 65 0.699 0.313 1.978 -1.9060 -0.7793 -0.0354
24SOL MW1 66 0.718 0.238 2.023 -0.2974 -0.6096 -0.3933
25SOL OW1 67 2.557 2.658 2.069 0.3877 0.0033 0.0406
25SOL HW1 68 2.482 2.656 2.010 0.3558 -3.0938 0.1284
25SOL HW2 69 2.574 2.566 2.090 5.3971 0.4447 -1.5238
25SOL MW1 70 2.552 2.650 2.065 0.8337 -0.2346 -0.0917
26SOL OW1 71 0.890 1.067 1.744 -0.0859 0.2440 -0.1554
26SOL HW1 72 0.925 0.984 1.776 1.3766 0.4985 -1.0405
26SOL HW2 73 0.912 1.131 1.812 -1.2349 -0.0922 0.5374
26SOL MW1 74 0.895 1.065 1.753 -0.0578 0.2367 -0.1726
27SOL OW1 75 2.866 3.051 1.830 0.0618 -0.3817 -0.2011
27SOL HW1 76 2.943 3.000 1.805 -0.1473 0.0321 -1.7422
27SOL HW2 77 2.901 3.127 1.875 0.4483 -1.1662 0.8339
27SOL MW1 78 2.876 3.053 1.831 0.0777 -0.4150 -0.2465
28SOL OW1 79 2.871 1.109 1.273 -0.1830 -0.4061 -0.3132
28SOL HW1 80 2.793 1.164 1.283 0.7071 0.8759 -0.3022
28SOL HW2 81 2.941 1.158 1.317 0.8718 -1.0479 -1.2460
28SOL MW1 82 2.870 1.118 1.278 -0.0087 -0.3488 -0.3958
29SOL OW1 83 2.978 3.275 1.518 -0.3605 0.4083 -0.4153
29SOL HW1 84 2.919 3.208 1.484 -0.4939 -0.1093 0.8082
29SOL HW2 85 2.937 3.305 1.599 0.4317 0.9403 -0.2022
29SOL MW1 86 2.969 3.272 1.522 -0.3015 0.4096 -0.2866
30SOL OW1 87 2.164 1.507 0.474 -0.4417 -0.0523 0.5232
30SOL HW1 88 2.105 1.446 0.518 0.0221 -0.4148 0.6539
30SOL HW2 89 2.107 1.575 0.438 -0.8031 0.5049 2.0945
30SOL MW1 90 2.154 1.508 0.475 -0.4325 -0.0349 0.6757
31SOL OW1 91 0.172 1.278 0.674 0.3242 0.0032 -0.0788
31SOL HW1 92 0.153 1.240 0.759 0.0538 0.1127 -0.0893
31SOL HW2 93 0.225 1.213 0.629 1.4550 0.4303 0.6124
31SOL MW1 94 0.175 1.269 0.678 0.4013 0.0513 -0.0178
32SOL OW1 95 2.614 3.245 0.951 -0.1919 0.4498 0.0599
32SOL HW1 96 2.671 3.322 0.958 -1.3404 1.6430 -2.9950
32SOL HW2 97 2.666 3.180 0.904 -0.2839 0.4270 -0.0099
32SOL MW1 98 2.624 3.246 0.948 -0.3031 0.5547 -0.2201
33SOL OW1 99 0.710 0.476 1.902 0.4654 -0.2875 0.2961
33SOL HW1 100 0.793 0.466 1.854 -0.8057 -0.7874 -1.8440
33SOL HW2 101 0.724 0.553 1.958 1.2293 1.7055 -2.5355
33SOL MW1 102 0.719 0.482 1.903 0.4200 -0.1537 -0.1494
34SOL OW1 103 0.656 0.930 0.659 0.0486 0.2043 -0.3540
34SOL HW1 104 0.722 0.881 0.609 -2.1297 -1.6433 -1.4634
34SOL HW2 105 0.641 0.877 0.737 -0.9550 0.0789 -0.6392
34SOL MW1 106 0.661 0.921 0.661 -0.2365 0.0275 -0.4789
35SOL OW1 107 2.981 0.525 1.974 0.4212 0.3434 -0.2857
35SOL HW1 108 2.960 0.477 1.894 0.1915 0.1043 -0.0782
35SOL HW2 109 2.926 0.487 2.041 2.1663 -0.9125 0.4701
35SOL MW1 110 2.974 0.518 1.972 0.5570 0.2094 -0.1994
36SOL OW1 111 0.458 3.221 1.801 0.3844 0.2463 0.8043
36SOL HW1 112 0.478 3.307 1.839 0.0782 -0.0488 1.6322
36SOL HW2 113 0.461 3.160 1.875 0.2394 -0.4003 0.2804
36SOL MW1 114 0.460 3.224 1.811 0.3440 0.1619 0.8315
37SOL OW1 115 0.807 0.981 1.200 0.3435 -0.7112 0.0014
37SOL HW1 116 0.774 1.010 1.115 -3.1254 0.3282 1.6035
37SOL HW2 117 0.839 1.061 1.242 -0.9293 -0.6656 0.9105
37SOL MW1 118 0.807 0.991 1.196 -0.0814 -0.6139 0.2264
38SOL OW1 119 3.160 1.697 2.274 0.5607 -0.7075 0.2219
38SOL HW1 120 3.236 1.641 2.258 -0.0903 -1.8017 0.9051
38SOL HW2 121 3.089 1.658 2.223 0.7873 1.1195 -1.5441
38SOL MW1 122 3.160 1.689 2.268 0.5227 -0.6418 0.1249
39SOL OW1 123 1.028 2.314 2.760 -0.0150 -0.2748 -0.0082
39SOL HW1 124 1.089 2.313 2.686 -1.9137 0.0315 -1.6246
39SOL HW2 125 1.080 2.283 2.834 3.0552 3.3065 -0.5108
39SOL MW1 126 1.038 2.311 2.760 0.0900 0.0736 -0.1981
40SOL OW1 127 3.131 2.165 0.589 -0.4439 0.2805 0.5088
40SOL HW1 128 3.085 2.180 0.671 -0.7721 2.5061 -0.0383
40SOL HW2 129 3.217 2.206 0.601 -0.8302 1.4371 -0.5564
40SOL MW1 130 3.135 2.170 0.597 -0.5080 0.5836 0.3643
41SOL OW1 131 2.721 1.140 0.928 -1.0801 -0.1930 0.2170
41SOL HW1 132 2.667 1.113 1.002 -1.8035 -0.5591 -0.4271
41SOL HW2 133 2.699 1.077 0.859 1.4636 -1.4167 0.4721
41SOL MW1 134 2.714 1.132 0.928 -0.9170 -0.3355 0.1821
42SOL OW1 135 3.104 0.618 0.682 0.1119 0.3390 0.5461
42SOL HW1 136 3.148 0.583 0.759 0.5110 -1.2563 -0.3875
42SOL HW2 137 3.174 0.662 0.632 0.6549 -1.9958 -0.8218
42SOL MW1 138 3.114 0.619 0.684 0.1963 -0.0132 0.3399
43SOL OW1 139 0.179 1.801 1.053 0.2912 -0.0126 0.0629
43SOL HW1 140 0.108 1.822 0.991 -0.6234 -0.3415 0.9805
43SOL HW2 141 0.257 1.795 0.999 -0.4423 0.0287 -1.0184
43SOL MW1 142 0.179 1.803 1.042 0.1435 -0.0383 0.0482
44SOL OW1 143 0.108 0.426 1.644 0.7032 0.6032 0.4625
44SOL HW1 144 0.181 0.406 1.585 1.1512 1.1374 0.8387
44SOL HW2 145 0.033 0.436 1.586 0.7792 -0.6559 0.1319
44SOL MW1 146 0.108 0.425 1.633 0.7502 0.5383 0.4666
45SOL OW1 147 0.480 1.154 1.124 0.1366 -0.4904 0.8271
45SOL HW1 148 0.415 1.085 1.136 -1.5068 1.2051 1.9203
45SOL HW2 149 0.500 1.184 1.213 0.4653 0.7621 0.3511
45SOL MW1 150 0.476 1.151 1.133 0.0188 -0.2263 0.8824
46SOL OW1 151 1.512 1.593 2.668 -0.1757 -0.1764 0.1633
46SOL HW1 152 1.566 1.532 2.718 0.8314 0.9416 0.4513
46SOL HW2 153 1.574 1.652 2.627 -1.2387 2.6374 2.4534
46SOL MW1 154 1.522 1.593 2.669 -0.1808 0.1760 0.3943
47SOL OW1 155 0.111 1.351 1.160 -0.6831 -0.2819 -0.0622
47SOL HW1 156 0.100 1.441 1.189 0.8879 -0.6233 1.7148
47SOL HW2 157 0.153 1.307 1.234 -0.3407 -2.1781 -1.3438
47SOL MW1 158 0.114 1.355 1.169 -0.5116 -0.4824 -0.0178
48SOL OW1 159 0.583 1.434 1.887 -0.6402 1.0579 0.1898
48SOL HW1 160 0.669 1.409 1.856 -0.8531 -3.0620 2.5661
48SOL HW2 161 0.529 1.437 1.808 1.2822 2.1214 -1.1224
48SOL MW1 162 0.585 1.432 1.878 -0.4870 0.7840 0.2852
49SOL OW1 163 1.413 1.205 2.343 0.5465 -0.0367 0.2477
49SOL HW1 164 1.454 1.188 2.258 -0.2510 -0.1110 -0.1241
49SOL HW2 165 1.326 1.237 2.321 -0.3671 -1.9064 1.0746
49SOL MW1 166 1.409 1.206 2.333 0.3932 -0.2109 0.2885
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251SOL OW1 971 0.219 2.823 2.319 0.4035 0.6148 0.1295
251SOL HW1 972 0.259 2.748 2.275 1.0100 0.0962 1.5051
251SOL HW2 973 0.291 2.886 2.330 -0.0947 1.3867 -0.9861
251SOL MW1 974 0.229 2.822 2.316 0.4132 0.6375 0.1528
252SOL OW1 975 1.038 2.432 1.232 0.2933 -0.1556 0.5171
252SOL HW1 976 1.074 2.351 1.269 -0.0421 -0.3494 0.4267
252SOL HW2 977 0.945 2.428 1.253 0.1946 -0.0120 0.1180
252SOL MW1 978 1.033 2.424 1.237 0.2544 -0.1601 0.4732
253SOL OW1 979 1.276 1.397 1.102 -0.3434 -0.1552 0.3162
253SOL HW1 980 1.189 1.430 1.078 -0.2324 -0.2107 -0.1613
253SOL HW2 981 1.275 1.395 1.197 -0.0312 2.1065 0.3790
253SOL MW1 982 1.268 1.400 1.108 -0.3055 0.0425 0.2790
254SOL OW1 983 1.794 0.565 0.672 0.1858 0.2558 0.0232
254SOL HW1 984 1.847 0.486 0.668 0.5409 0.4726 0.3812
254SOL HW2 985 1.740 0.554 0.750 1.7094 1.2816 1.2318
254SOL MW1 986 1.794 0.557 0.678 0.3541 0.3672 0.1636
255SOL OW1 987 2.995 1.311 0.385 -0.2256 -0.1033 -0.0981
255SOL HW1 988 3.079 1.270 0.405 0.7928 2.2011 0.5238
255SOL HW2 989 2.978 1.289 0.294 1.8450 0.7102 -0.6965
255SOL MW1 990 3.001 1.306 0.379 0.0512 0.1761 -0.0960
256SOL OW1 991 1.023 3.091 0.998 -0.2570 -0.2492 -1.1181
256SOL HW1 992 1.022 3.171 0.946 2.0848 1.5278 1.4434
256SOL HW2 993 0.963 3.109 1.071 -0.4945 -1.2183 -1.0633
256SOL MW1 994 1.017 3.100 1.000 -0.0684 -0.1768 -0.8836
257SOL OW1 995 0.904 2.167 1.922 0.6506 -0.3010 -0.4665
257SOL HW1 996 0.851 2.108 1.975 -0.1047 -0.0957 -0.9764
257SOL HW2 997 0.981 2.116 1.898 -0.3169 -1.3293 -1.4739
257SOL MW1 998 0.906 2.157 1.924 0.4962 -0.3747 -0.6025