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production.gro
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3245 lines (3245 loc) · 219 KB
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Na2-SO4 solution
3242
1SO4 O1 1 1.433 2.369 2.444 0.0534 -0.4839 -0.0881
1SO4 O2 2 1.548 2.422 2.284 -0.0592 0.6113 -0.0502
1SO4 O3 3 1.646 2.394 2.472 -0.2313 -1.1956 0.0922
1SO4 O4 4 1.509 2.560 2.445 -0.4655 -0.1834 0.3649
1SO4 S1 5 1.529 2.430 2.413 0.5239 0.1201 -0.6943
2SO4 O1 6 1.942 1.304 0.917 0.3295 -0.9180 -0.2545
2SO4 O2 7 2.041 1.303 0.735 0.3125 -0.0653 0.8094
2SO4 O3 8 2.140 1.193 0.906 -0.3088 0.0875 -0.2824
2SO4 O4 9 2.113 1.421 0.896 0.0587 -0.4230 -0.1222
2SO4 S1 10 2.057 1.314 0.868 0.8964 0.0182 -0.3637
3SO4 O1 11 0.479 2.179 2.670 0.2748 -0.4871 -0.6288
3SO4 O2 12 0.391 2.123 2.458 -0.0075 0.0961 0.1461
3SO4 O3 13 0.597 2.115 2.508 -0.7060 0.8917 -0.6171
3SO4 O4 14 0.509 2.313 2.492 -0.5954 -1.0046 -0.4978
3SO4 S1 15 0.489 2.189 2.541 0.0721 -0.0313 0.2872
4SO4 O1 16 0.711 0.704 0.654 0.4164 -0.2949 -0.3669
4SO4 O2 17 0.535 0.845 0.726 0.2419 -0.6954 -0.1134
4SO4 O3 18 0.491 0.650 0.621 -0.5652 -1.1270 0.0518
4SO4 O4 19 0.594 0.803 0.508 0.6882 0.5355 -0.4909
4SO4 S1 20 0.576 0.742 0.628 -0.3726 0.4215 -0.4224
5SO4 O1 21 2.570 1.188 2.476 0.7152 -0.3026 -0.5897
5SO4 O2 22 2.490 1.379 2.442 0.5493 0.3902 -0.7651
5SO4 O3 23 2.385 1.237 2.526 -0.1963 0.3519 -0.0213
5SO4 O4 24 2.400 1.228 2.316 -0.1460 0.7218 0.1032
5SO4 S1 25 2.452 1.252 2.430 0.2866 -0.0239 0.2199
6SO4 O1 26 2.038 2.478 2.285 0.3162 -0.2532 0.1287
6SO4 O2 27 1.878 2.607 2.282 -0.0736 0.1210 -0.6706
6SO4 O3 28 2.054 2.710 2.286 -0.0912 -0.1177 -0.6465
6SO4 O4 29 1.993 2.612 2.450 0.0288 -0.0758 0.2507
6SO4 S1 30 1.995 2.612 2.333 -0.0299 0.0292 -0.1085
7Na Na1 31 1.629 1.578 1.767 0.3873 0.0078 0.0584
8Na Na1 32 0.694 1.652 0.053 -0.0262 -0.5604 0.3601
9Na Na1 33 1.753 2.660 2.489 0.7634 0.2776 0.2745
10Na Na1 34 2.542 1.303 2.691 -0.2701 -0.0474 0.0570
11Na Na1 35 0.367 0.667 0.427 0.2124 -0.4330 0.1055
12Na Na1 36 2.740 0.013 2.006 -0.0163 0.0747 0.1085
13Na Na1 37 1.822 2.371 2.248 0.0414 -0.0813 -0.0303
14Na Na1 38 2.036 1.124 2.539 -0.4981 0.4822 0.0386
15Na Na1 39 0.533 2.231 2.243 -0.2166 0.0828 -0.1601
16Na Na1 40 0.623 1.417 0.401 -0.0201 -0.6382 -0.1940
17Na Na1 41 0.015 1.195 0.226 0.0168 -0.1713 -0.1037
18Na Na1 42 2.176 1.766 0.574 -0.4619 -0.1077 -0.0068
19SOL OW1 43 1.466 1.492 2.405 0.5066 -0.5181 -0.0446
19SOL HW1 44 1.499 1.404 2.424 1.9748 -0.1754 -0.9566
19SOL HW2 45 1.451 1.493 2.311 -0.3828 -0.0735 0.0952
19SOL MW1 46 1.468 1.484 2.399 0.5585 -0.4476 -0.1138
20SOL OW1 47 0.558 2.854 2.079 0.1809 0.3935 -0.5474
20SOL HW1 48 0.524 2.765 2.076 -0.2868 0.5436 0.1094
20SOL HW2 49 0.646 2.848 2.041 -0.1286 -0.2074 -1.1730
20SOL MW1 50 0.563 2.845 2.075 0.1112 0.3531 -0.5446
21SOL OW1 51 0.721 0.315 2.853 -0.2069 0.0524 -0.1639
21SOL HW1 52 0.677 0.234 2.827 3.3398 -1.6139 -1.2214
21SOL HW2 53 0.770 0.342 2.776 0.3760 2.0533 0.8628
21SOL MW1 54 0.721 0.311 2.844 0.1631 0.0824 -0.1667
22SOL OW1 55 0.423 1.195 2.678 0.2118 -0.3627 -0.7288
22SOL HW1 56 0.412 1.171 2.770 1.9347 -0.6206 -0.5774
22SOL HW2 57 0.432 1.290 2.678 -0.9463 -0.2449 -0.7594
22SOL MW1 58 0.422 1.201 2.686 0.2624 -0.3753 -0.7180
23SOL OW1 59 1.407 2.754 0.113 0.4195 -0.0295 -0.2851
23SOL HW1 60 1.439 2.802 0.190 -2.4944 -1.1149 1.6694
23SOL HW2 61 1.327 2.799 0.088 -0.2892 -1.5487 -0.7815
23SOL MW1 62 1.403 2.763 0.118 0.0949 -0.2629 -0.1544
24SOL OW1 63 2.476 0.178 2.382 0.1672 0.1993 0.3409
24SOL HW1 64 2.388 0.163 2.416 0.6587 -0.3302 1.4247
24SOL HW2 65 2.497 0.268 2.406 0.1499 0.1313 0.6075
24SOL MW1 66 2.470 0.184 2.387 0.2097 0.1458 0.4619
25SOL OW1 67 2.298 2.235 1.754 -0.0924 0.2954 -0.1891
25SOL HW1 68 2.213 2.223 1.797 0.8826 -1.4770 1.3578
25SOL HW2 69 2.300 2.168 1.685 1.3669 -2.0523 2.0122
25SOL MW1 70 2.291 2.228 1.752 0.1258 -0.0738 0.1468
26SOL OW1 71 1.291 0.252 2.344 0.0451 -0.5020 -0.8394
26SOL HW1 72 1.206 0.267 2.303 -0.3394 -0.7340 -0.1459
26SOL HW2 73 1.351 0.237 2.272 -0.7550 -1.5945 -1.2905
26SOL MW1 74 1.288 0.252 2.334 -0.0611 -0.6207 -0.8177
27SOL OW1 75 0.185 0.718 1.343 -0.6004 0.0101 -0.2204
27SOL HW1 76 0.115 0.753 1.288 -1.7710 -1.7638 0.0890
27SOL HW2 77 0.254 0.693 1.281 -0.7638 0.5951 -0.6431
27SOL MW1 78 0.185 0.719 1.332 -0.7200 -0.0965 -0.2305
28SOL OW1 79 1.751 2.201 2.649 -0.2492 0.2741 -0.5597
28SOL HW1 80 1.716 2.120 2.610 0.0587 -0.5365 0.8165
28SOL HW2 81 1.710 2.271 2.598 -2.5850 -0.6941 -0.0729
28SOL MW1 82 1.744 2.200 2.641 -0.4309 0.1147 -0.3928
29SOL OW1 83 1.155 1.119 2.447 -0.0700 0.6141 -0.3016
29SOL HW1 84 1.217 1.046 2.447 -1.7534 -0.8698 -1.4258
29SOL HW2 85 1.122 1.123 2.537 -0.3523 -0.3738 -0.3539
29SOL MW1 86 1.157 1.113 2.455 -0.2461 0.3926 -0.4070
30SOL OW1 87 0.922 1.235 2.241 -0.5155 -0.6192 0.2650
30SOL HW1 88 0.869 1.280 2.175 1.7131 1.5467 -0.1107
30SOL HW2 89 0.931 1.146 2.208 -2.1467 -0.4416 -0.7183
30SOL MW1 90 0.918 1.231 2.232 -0.4620 -0.4092 0.1432
31SOL OW1 91 0.906 1.920 2.328 -0.1560 -0.3340 0.8218
31SOL HW1 92 0.929 1.833 2.362 0.0550 0.1643 1.9681
31SOL HW2 93 0.951 1.981 2.386 0.4889 0.5287 -0.5661
31SOL MW1 94 0.912 1.918 2.336 -0.0793 -0.2120 0.8002
32SOL OW1 95 1.578 1.504 2.898 0.3575 0.1898 -0.2249
32SOL HW1 96 1.518 1.481 2.968 -0.7652 0.4452 -1.0947
32SOL HW2 97 1.619 1.586 2.928 0.0725 0.1634 0.2353
32SOL MW1 98 1.577 1.510 2.907 0.2314 0.2103 -0.2616
33SOL OW1 99 0.198 0.411 0.952 -0.6264 -0.5058 0.0407
33SOL HW1 100 0.266 0.385 1.013 -1.2816 -1.0512 0.5540
33SOL HW2 101 0.205 0.507 0.947 1.8322 -0.7612 -1.9055
33SOL MW1 102 0.204 0.418 0.957 -0.4648 -0.5775 -0.0877
34SOL OW1 103 0.713 0.916 2.910 -0.4103 -0.2152 0.6729
34SOL HW1 104 0.770 0.839 2.907 -2.8970 -2.1902 1.1311
34SOL HW2 105 0.709 0.946 2.819 1.4727 0.0579 0.6726
34SOL MW1 106 0.717 0.912 2.901 -0.4644 -0.3677 0.7139
35SOL OW1 107 1.788 0.699 2.887 -0.1177 0.5689 0.9002
35SOL HW1 108 1.782 0.670 2.978 0.6263 1.0769 1.1148
35SOL HW2 109 1.717 0.653 2.842 -0.2805 0.0649 1.6705
35SOL MW1 110 1.781 0.692 2.891 -0.0656 0.5692 0.9885
36SOL OW1 111 1.618 0.032 0.518 0.0440 -1.0613 -0.6869
36SOL HW1 112 1.688 -0.031 0.534 2.0561 0.6575 -2.3504
36SOL HW2 113 1.604 0.076 0.602 3.4324 0.9523 -1.0951
36SOL MW1 114 1.623 0.031 0.527 0.5279 -0.7269 -0.8725
37SOL OW1 115 1.315 1.003 1.099 0.1076 0.3297 -0.1819
37SOL HW1 116 1.242 0.954 1.135 1.0578 0.7948 2.4550
37SOL HW2 117 1.376 0.936 1.067 0.1620 -0.1378 0.9098
37SOL MW1 118 1.314 0.993 1.099 0.1976 0.3295 0.1522
38SOL OW1 119 1.053 0.412 2.246 0.3117 0.2514 -0.1552
38SOL HW1 120 0.975 0.435 2.194 0.1239 -0.0243 -0.0010
38SOL HW2 121 1.028 0.330 2.289 0.0905 1.0191 1.1765
38SOL MW1 122 1.043 0.407 2.245 0.2751 0.2955 -0.0220
39SOL OW1 123 1.598 1.229 0.795 0.0908 0.2024 0.2646
39SOL HW1 124 1.524 1.282 0.825 -1.1997 -2.1589 1.3862
39SOL HW2 125 1.675 1.275 0.827 -1.0545 0.7009 2.3945
39SOL MW1 126 1.598 1.238 0.801 -0.1274 0.0355 0.5560
40SOL OW1 127 2.135 0.148 2.457 0.3528 0.5163 -0.4580
40SOL HW1 128 2.146 0.182 2.368 3.0853 -0.7329 -0.6232
40SOL HW2 129 2.132 0.053 2.446 2.6220 0.2581 0.9433
40SOL MW1 130 2.136 0.143 2.448 0.8010 0.3812 -0.3472
41SOL OW1 131 1.092 0.916 0.350 -0.3864 0.1346 -0.4627
41SOL HW1 132 1.121 0.969 0.424 0.5618 -0.1167 -0.6582
41SOL HW2 133 1.171 0.897 0.300 -1.0820 0.7208 -1.8226
41SOL MW1 134 1.101 0.919 0.352 -0.3638 0.1646 -0.6020
42SOL OW1 135 1.732 0.895 1.099 -0.5374 -0.4787 -0.8684
42SOL HW1 136 1.784 0.839 1.156 -0.9020 -0.7552 -0.8013
42SOL HW2 137 1.780 0.978 1.095 -0.9455 -0.1753 0.5017
42SOL MW1 138 1.741 0.898 1.104 -0.6066 -0.4763 -0.7396
43SOL OW1 139 2.129 1.103 1.211 -0.0017 -0.4507 -0.3914
43SOL HW1 140 2.212 1.057 1.218 0.8918 1.3259 1.4098
43SOL HW2 141 2.132 1.147 1.126 1.7235 1.0692 0.4214
43SOL MW1 142 2.136 1.103 1.204 0.2329 -0.1553 -0.1572
44SOL OW1 143 1.411 0.196 2.083 -0.5876 -0.2381 0.0315
44SOL HW1 144 1.476 0.127 2.098 -0.1108 0.6606 2.3632
44SOL HW2 145 1.457 0.263 2.034 0.3172 0.4322 1.7507
44SOL MW1 146 1.421 0.196 2.080 -0.4638 -0.0975 0.3945
45SOL OW1 147 1.588 2.925 2.072 0.2450 0.3333 0.3900
45SOL HW1 148 1.670 2.941 2.027 -0.4011 -0.7999 -1.2308
45SOL HW2 149 1.596 2.835 2.106 0.3780 0.8555 1.8035
45SOL MW1 150 1.596 2.918 2.071 0.1990 0.2785 0.3714
46SOL OW1 151 0.664 1.006 2.642 -0.2451 0.1778 0.1330
46SOL HW1 152 0.575 1.035 2.623 -0.8033 0.0570 2.4347
46SOL HW2 153 0.713 1.088 2.653 0.3397 0.2599 -2.8163
46SOL MW1 154 0.661 1.016 2.641 -0.2427 0.1743 0.0749
47SOL OW1 155 0.773 1.727 0.258 -0.1561 0.0452 -0.3892
47SOL HW1 156 0.846 1.701 0.314 -0.7585 -0.2903 0.2467
47SOL HW2 157 0.756 1.819 0.282 -1.7055 -0.6726 1.4363
47SOL MW1 158 0.778 1.733 0.265 -0.3489 -0.0492 -0.1686
48SOL OW1 159 1.647 0.060 1.438 0.1416 0.0156 0.3421
48SOL HW1 160 1.732 0.018 1.450 1.7264 2.9378 -0.1696
48SOL HW2 161 1.666 0.154 1.439 -2.8060 0.7135 -1.6640
48SOL MW1 162 1.656 0.065 1.439 0.0195 0.3400 0.1165
49SOL OW1 163 2.374 2.823 2.875 -0.4210 1.2064 0.2294
49SOL HW1 164 2.339 2.908 2.902 -0.0489 1.3216 0.3540
49SOL HW2 165 2.453 2.844 2.824 0.0829 0.9122 0.8812
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251SOL HW1 972 0.307 1.630 1.708 -1.6868 -0.2942 -1.3760
251SOL HW2 973 0.279 1.488 1.662 1.2680 -0.8441 -1.5661
251SOL MW1 974 0.339 1.548 1.693 -0.2404 0.0296 -0.2162
252SOL OW1 975 0.249 2.141 0.277 0.4471 -0.1174 -0.0048
252SOL HW1 976 0.156 2.127 0.256 -0.0276 0.0233 1.8435
252SOL HW2 977 0.296 2.079 0.222 -0.8054 -0.7575 -0.3786
252SOL MW1 978 0.245 2.134 0.270 0.2924 -0.1621 0.1273
253SOL OW1 979 2.776 1.333 2.716 0.0497 0.2603 -0.1294
253SOL HW1 980 2.832 1.271 2.764 0.5157 0.8762 0.1319
253SOL HW2 981 2.807 1.329 2.626 -0.5380 -0.5773 -0.2965
253SOL MW1 982 2.784 1.327 2.712 0.0388 0.2405 -0.1210
254SOL OW1 983 0.329 2.281 2.133 0.6116 0.4541 0.6212
254SOL HW1 984 0.274 2.204 2.142 -0.0805 1.0858 1.9323
254SOL HW2 985 0.348 2.287 2.039 0.2020 -0.9736 0.4473
254SOL MW1 986 0.326 2.275 2.125 0.5129 0.3828 0.7231
255SOL OW1 987 0.569 1.486 2.293 0.0916 -0.7595 0.5018
255SOL HW1 988 0.642 1.541 2.266 0.3522 -1.9133 -1.1915
255SOL HW2 989 0.492 1.526 2.253 0.2170 -1.3364 -0.3240
255SOL MW1 990 0.568 1.495 2.287 0.1262 -0.9146 0.2761
256SOL OW1 991 0.618 2.565 2.590 -0.2776 -0.3816 -0.4528
256SOL HW1 992 0.603 2.624 2.515 -0.3421 -0.3102 -0.3832
256SOL HW2 993 0.598 2.478 2.556 0.2858 -0.4170 -0.6931
256SOL MW1 994 0.615 2.563 2.580 -0.2329 -0.3784 -0.4681
257SOL OW1 995 2.648 1.105 1.936 0.5324 0.2289 0.8050
257SOL HW1 996 2.655 1.198 1.956 2.7707 0.0154 1.1441
257SOL HW2 997 2.639 1.101 1.841 1.4548 0.7526 0.6934
257SOL MW1 998 2.647 1.113 1.929 0.8156 0.2567 0.8254