#------------------------------------------------------------------------------- # Stage 2.1: Initialize LAMMPS run for 3-d periodic #------------------------------------------------------------------------------- units real boundary p p p atom_style full pair_style lj/class2/coul/long 12 pair_modify mix sixthpower pair_modify tail yes bond_style class2 angle_style class2 dihedral_style class2 improper_style class2 special_bonds lj 0.0 0.0 1.0 coul 0.0 0.0 1.0 box tilt large read_data structure.dat Reading data file ... orthogonal box = (0 0 0) to (40.151925 40.151925 40.151925) 2 by 2 by 2 MPI processor grid reading atoms ... 6608 atoms scanning bonds ... 1 = max bonds/atom scanning angles ... 6 = max angles/atom scanning impropers ... 4 = max impropers/atom reading bonds ... 4368 bonds reading angles ... 2408 angles reading impropers ... 224 impropers Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.001 seconds read_data CPU = 0.046 seconds include parameters.dat bond_coeff 1 0.97 563.28 -1428.2 1902.1 # h* o* bond_coeff 2 1.5325 277.56 -433.25 2922.8 # o1S- s4o- angle_coeff 1 103.7 49.84 -11.6 -8 # h* o* h* angle_coeff 2 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S- dihedral_coeff 1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 # xxx xxx xxx xxx improper_coeff 1 0 0 # * s_ * * angle_coeff 1 bb -9.5 0.97 0.97 # h* o* h* angle_coeff 2 bb 130.45 1.5325 1.5325 # o1S- s4o- o1S- angle_coeff 1 ba 22.35 22.35 0.97 0.97 # h* o* h* angle_coeff 2 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S- dihedral_coeff 1 mbt 0.0000 0.0000 0.0000 0.0 # xxx xxx xxx xxx dihedral_coeff 1 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 aat 0.0000 0.0 0.0 # xxx xxx xxx xxx dihedral_coeff 1 bb13 0.0 0.0 0.0 # xxx xxx xxx xxx improper_coeff 1 aa 0.0 0.0 0.0 120.0 120.0 120.0 # * s_ * * pair_coeff 1 1 0 1.098 # hw - pair_coeff 2 2 0.3828 2.494 # Na+ - pair_coeff 3 3 0.148 3.7824 # o* - pair_coeff 4 4 0.1436 3.6173 # o1S- - pair_coeff 5 5 0.24 4.08 # s4o- - neighbor 2.0 bin neigh_modify delay 0 every 1 check yes kspace_style pppm 0.00001 variable R equal 0.00198722 variable sysvol equal vol variable sysmass equal mass(all)/6.0221367e+23 variable sysdensity equal v_sysmass/v_sysvol/1.0e-24 variable coulomb equal ecoul+elong variable etotal equal etotal variable pe equal pe variable ke equal ke variable evdwl equal evdwl variable epair equal epair variable ebond equal ebond variable eangle equal eangle variable edihed equal edihed variable eimp equal eimp variable lx equal lx variable ly equal ly variable lz equal lz variable Nthermo equal 0 variable cella equal lx variable cellb equal sqrt(ly*ly+xy*xy) variable cellc equal sqrt(lz*lz+xz*xz+yz*yz) variable cellalpha equal acos((xy*xz+ly*yz)/(v_cellb*v_cellc)) variable cellbeta equal acos(xz/v_cellc) variable cellgamma equal acos(xy/v_cellb) variable p equal press variable pxx equal pxx variable pyy equal pyy variable pzz equal pzz variable pyz equal pyz variable pxz equal pxz variable pxy equal pxy variable sxx equal -pxx variable syy equal -pyy variable szz equal -pzz variable syz equal -pyz variable sxz equal -pxz variable sxy equal -pxy variable fmax equal fmax variable fnorm equal fnorm variable time equal step*dt+0.000001 variable surfacetension equal 0.5*v_lz*(0.5*(v_sxx+v_syy)-v_szz) thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo_modify flush yes # # Set up the fixed and movable groups # group movable union all 6608 atoms in group movable group fixed subtract all movable 0 atoms in group fixed compute sum_f1 movable reduce sum fx fy fz variable sum_fx equal c_sum_f1[1] variable sum_fy equal c_sum_f1[2] variable sum_fz equal c_sum_f1[3] # # Subsets # group subset_Na id 1 2 3 4 5 6 7 8 9 10 10 atoms in group subset_Na group subset_Na id 11 12 13 14 15 16 17 18 19 20 20 atoms in group subset_Na group subset_Na id 21 22 23 24 25 26 27 28 29 30 30 atoms in group subset_Na group subset_Na id 31 32 33 34 35 36 37 38 39 40 40 atoms in group subset_Na group subset_Na id 41 42 43 44 45 46 47 48 49 50 50 atoms in group subset_Na group subset_Na id 51 52 53 54 55 56 57 58 59 60 60 atoms in group subset_Na group subset_Na id 61 62 63 64 65 66 67 68 69 70 70 atoms in group subset_Na group subset_Na id 71 72 73 74 75 76 77 78 79 80 80 atoms in group subset_Na group subset_Na id 81 82 83 84 85 86 87 88 89 90 90 atoms in group subset_Na group subset_Na id 91 92 93 94 95 96 97 98 99 100 100 atoms in group subset_Na group subset_Na id 101 102 103 104 105 106 107 108 109 110 110 atoms in group subset_Na group subset_Na id 111 112 112 atoms in group subset_Na group subset_O(H2O) id 113 116 119 122 125 128 131 134 137 140 10 atoms in group subset_O(H2O) group subset_O(H2O) id 143 146 149 152 155 158 161 164 167 170 20 atoms in group subset_O(H2O) group subset_O(H2O) id 173 176 179 182 185 188 191 194 197 200 30 atoms in group subset_O(H2O) group subset_O(H2O) id 203 206 209 212 215 218 221 224 227 230 40 atoms in group subset_O(H2O) group subset_O(H2O) id 233 236 239 242 245 248 251 254 257 260 50 atoms in group subset_O(H2O) group subset_O(H2O) id 263 266 269 272 275 278 281 284 287 290 60 atoms in group subset_O(H2O) group subset_O(H2O) id 293 296 299 302 305 308 311 314 317 320 70 atoms in group subset_O(H2O) group subset_O(H2O) id 323 326 329 332 335 338 341 344 347 350 80 atoms in group subset_O(H2O) group subset_O(H2O) id 353 356 359 362 365 368 371 374 377 380 90 atoms in group subset_O(H2O) group subset_O(H2O) id 383 386 389 392 395 398 401 404 407 410 100 atoms in group subset_O(H2O) group subset_O(H2O) id 413 416 419 422 425 428 431 434 437 440 110 atoms in group subset_O(H2O) group subset_O(H2O) id 443 446 449 452 455 458 461 464 467 470 120 atoms in group subset_O(H2O) group subset_O(H2O) id 473 476 479 482 485 488 491 494 497 500 130 atoms in group subset_O(H2O) group subset_O(H2O) id 503 506 509 512 515 518 521 524 527 530 140 atoms in group subset_O(H2O) group subset_O(H2O) id 533 536 539 542 545 548 551 554 557 560 150 atoms in group subset_O(H2O) group subset_O(H2O) id 563 566 569 572 575 578 581 584 587 590 160 atoms in group subset_O(H2O) group subset_O(H2O) id 593 596 599 602 605 608 611 614 617 620 170 atoms in group subset_O(H2O) group subset_O(H2O) id 623 626 629 632 635 638 641 644 647 650 180 atoms in group subset_O(H2O) group subset_O(H2O) id 653 656 659 662 665 668 671 674 677 680 190 atoms in group subset_O(H2O) group subset_O(H2O) id 683 686 689 692 695 698 701 704 707 710 200 atoms in group subset_O(H2O) group subset_O(H2O) id 713 716 719 722 725 728 731 734 737 740 210 atoms in group subset_O(H2O) group subset_O(H2O) id 743 746 749 752 755 758 761 764 767 770 220 atoms in group subset_O(H2O) group subset_O(H2O) id 773 776 779 782 785 788 791 794 797 800 230 atoms in group subset_O(H2O) group subset_O(H2O) id 803 806 809 812 815 818 821 824 827 830 240 atoms in group subset_O(H2O) group subset_O(H2O) id 833 836 839 842 845 848 851 854 857 860 250 atoms in group subset_O(H2O) group subset_O(H2O) id 863 866 869 872 875 878 881 884 887 890 260 atoms in group subset_O(H2O) group subset_O(H2O) id 893 896 899 902 905 908 911 914 917 920 270 atoms in group subset_O(H2O) group subset_O(H2O) id 923 926 929 932 935 938 941 944 947 950 280 atoms in group subset_O(H2O) group subset_O(H2O) id 953 956 959 962 965 968 971 974 977 980 290 atoms in group subset_O(H2O) group subset_O(H2O) id 983 986 989 992 995 998 1001 1004 1007 1010 300 atoms in group subset_O(H2O) group subset_O(H2O) id 1013 1016 1019 1022 1025 1028 1031 1034 1037 1040 310 atoms in group subset_O(H2O) group subset_O(H2O) id 1043 1046 1049 1052 1055 1058 1061 1064 1067 1070 320 atoms in group subset_O(H2O) group subset_O(H2O) id 1073 1076 1079 1082 1085 1088 1091 1094 1097 1100 330 atoms in group subset_O(H2O) group subset_O(H2O) id 1103 1106 1109 1112 1115 1118 1121 1124 1127 1130 340 atoms in group subset_O(H2O) group subset_O(H2O) id 1133 1136 1139 1142 1145 1148 1151 1154 1157 1160 350 atoms in group subset_O(H2O) group subset_O(H2O) id 1163 1166 1169 1172 1175 1178 1181 1184 1187 1190 360 atoms in group subset_O(H2O) group subset_O(H2O) id 1193 1196 1199 1202 1205 1208 1211 1214 1217 1220 370 atoms in group subset_O(H2O) group subset_O(H2O) id 1223 1226 1229 1232 1235 1238 1241 1244 1247 1250 380 atoms in group subset_O(H2O) group subset_O(H2O) id 1253 1256 1259 1262 1265 1268 1271 1274 1277 1280 390 atoms in group subset_O(H2O) group subset_O(H2O) id 1283 1286 1289 1292 1295 1298 1301 1304 1307 1310 400 atoms in group subset_O(H2O) group subset_O(H2O) id 1313 1316 1319 1322 1325 1328 1331 1334 1337 1340 410 atoms in group subset_O(H2O) group subset_O(H2O) id 1343 1346 1349 1352 1355 1358 1361 1364 1367 1370 420 atoms in group subset_O(H2O) group subset_O(H2O) id 1373 1376 1379 1382 1385 1388 1391 1394 1397 1400 430 atoms in group subset_O(H2O) group subset_O(H2O) id 1403 1406 1409 1412 1415 1418 1421 1424 1427 1430 440 atoms in group subset_O(H2O) group subset_O(H2O) id 1433 1436 1439 1442 1445 1448 1451 1454 1457 1460 450 atoms in group subset_O(H2O) group subset_O(H2O) id 1463 1466 1469 1472 1475 1478 1481 1484 1487 1490 460 atoms in group subset_O(H2O) group subset_O(H2O) id 1493 1496 1499 1502 1505 1508 1511 1514 1517 1520 470 atoms in group subset_O(H2O) group subset_O(H2O) id 1523 1526 1529 1532 1535 1538 1541 1544 1547 1550 480 atoms in group subset_O(H2O) group subset_O(H2O) id 1553 1556 1559 1562 1565 1568 1571 1574 1577 1580 490 atoms in group subset_O(H2O) group subset_O(H2O) id 1583 1586 1589 1592 1595 1598 1601 1604 1607 1610 500 atoms in group subset_O(H2O) group subset_O(H2O) id 1613 1616 1619 1622 1625 1628 1631 1634 1637 1640 510 atoms in group subset_O(H2O) group subset_O(H2O) id 1643 1646 1649 1652 1655 1658 1661 1664 1667 1670 520 atoms in group subset_O(H2O) group subset_O(H2O) id 1673 1676 1679 1682 1685 1688 1691 1694 1697 1700 530 atoms in group subset_O(H2O) group subset_O(H2O) id 1703 1706 1709 1712 1715 1718 1721 1724 1727 1730 540 atoms in group subset_O(H2O) group subset_O(H2O) id 1733 1736 1739 1742 1745 1748 1751 1754 1757 1760 550 atoms in group subset_O(H2O) group subset_O(H2O) id 1763 1766 1769 1772 1775 1778 1781 1784 1787 1790 560 atoms in group subset_O(H2O) group subset_O(H2O) id 1793 1796 1799 1802 1805 1808 1811 1814 1817 1820 570 atoms in group subset_O(H2O) group subset_O(H2O) id 1823 1826 1829 1832 1835 1838 1841 1844 1847 1850 580 atoms in group subset_O(H2O) group subset_O(H2O) id 1853 1856 1859 1862 1865 1868 1871 1874 1877 1880 590 atoms in group subset_O(H2O) group subset_O(H2O) id 1883 1886 1889 1892 1895 1898 1901 1904 1907 1910 600 atoms in group subset_O(H2O) group subset_O(H2O) id 1913 1916 1919 1922 1925 1928 1931 1934 1937 1940 610 atoms in group subset_O(H2O) group subset_O(H2O) id 1943 1946 1949 1952 1955 1958 1961 1964 1967 1970 620 atoms in group subset_O(H2O) group subset_O(H2O) id 1973 1976 1979 1982 1985 1988 1991 1994 1997 2000 630 atoms in group subset_O(H2O) group subset_O(H2O) id 2003 2006 2009 2012 2015 2018 2021 2024 2027 2030 640 atoms in group subset_O(H2O) group subset_O(H2O) id 2033 2036 2039 2042 2045 2048 2051 2054 2057 2060 650 atoms in group subset_O(H2O) group subset_O(H2O) id 2063 2066 2069 2072 2075 2078 2081 2084 2087 2090 660 atoms in group subset_O(H2O) group subset_O(H2O) id 2093 2096 2099 2102 2105 2108 2111 2114 2117 2120 670 atoms in group subset_O(H2O) group subset_O(H2O) id 2123 2126 2129 2132 2135 2138 2141 2144 2147 2150 680 atoms in group subset_O(H2O) group subset_O(H2O) id 2153 2156 2159 2162 2165 2168 2171 2174 2177 2180 690 atoms in group subset_O(H2O) group subset_O(H2O) id 2183 2186 2189 2192 2195 2198 2201 2204 2207 2210 700 atoms in group subset_O(H2O) group subset_O(H2O) id 2213 2216 2219 2222 2225 2228 2231 2234 2237 2240 710 atoms in group subset_O(H2O) group subset_O(H2O) id 2243 2246 2249 2252 2255 2258 2261 2264 2267 2270 720 atoms in group subset_O(H2O) group subset_O(H2O) id 2273 2276 2279 2282 2285 2288 2291 2294 2297 2300 730 atoms in group subset_O(H2O) group subset_O(H2O) id 2303 2306 2309 2312 2315 2318 2321 2324 2327 2330 740 atoms in group subset_O(H2O) group subset_O(H2O) id 2333 2336 2339 2342 2345 2348 2351 2354 2357 2360 750 atoms in group subset_O(H2O) group subset_O(H2O) id 2363 2366 2369 2372 2375 2378 2381 2384 2387 2390 760 atoms in group subset_O(H2O) group subset_O(H2O) id 2393 2396 2399 2402 2405 2408 2411 2414 2417 2420 770 atoms in group subset_O(H2O) group subset_O(H2O) id 2423 2426 2429 2432 2435 2438 2441 2444 2447 2450 780 atoms in group subset_O(H2O) group subset_O(H2O) id 2453 2456 2459 2462 2465 2468 2471 2474 2477 2480 790 atoms in group subset_O(H2O) group subset_O(H2O) id 2483 2486 2489 2492 2495 2498 2501 2504 2507 2510 800 atoms in group subset_O(H2O) group subset_O(H2O) id 2513 2516 2519 2522 2525 2528 2531 2534 2537 2540 810 atoms in group subset_O(H2O) group subset_O(H2O) id 2543 2546 2549 2552 2555 2558 2561 2564 2567 2570 820 atoms in group subset_O(H2O) group subset_O(H2O) id 2573 2576 2579 2582 2585 2588 2591 2594 2597 2600 830 atoms in group subset_O(H2O) group subset_O(H2O) id 2603 2606 2609 2612 2615 2618 2621 2624 2627 2630 840 atoms in group subset_O(H2O) group subset_O(H2O) id 2633 2636 2639 2642 2645 2648 2651 2654 2657 2660 850 atoms in group subset_O(H2O) group subset_O(H2O) id 2663 2666 2669 2672 2675 2678 2681 2684 2687 2690 860 atoms in group subset_O(H2O) group subset_O(H2O) id 2693 2696 2699 2702 2705 2708 2711 2714 2717 2720 870 atoms in group subset_O(H2O) group subset_O(H2O) id 2723 2726 2729 2732 2735 2738 2741 2744 2747 2750 880 atoms in group subset_O(H2O) group subset_O(H2O) id 2753 2756 2759 2762 2765 2768 2771 2774 2777 2780 890 atoms in group subset_O(H2O) group subset_O(H2O) id 2783 2786 2789 2792 2795 2798 2801 2804 2807 2810 900 atoms in group subset_O(H2O) group subset_O(H2O) id 2813 2816 2819 2822 2825 2828 2831 2834 2837 2840 910 atoms in group subset_O(H2O) group subset_O(H2O) id 2843 2846 2849 2852 2855 2858 2861 2864 2867 2870 920 atoms in group subset_O(H2O) group subset_O(H2O) id 2873 2876 2879 2882 2885 2888 2891 2894 2897 2900 930 atoms in group subset_O(H2O) group subset_O(H2O) id 2903 2906 2909 2912 2915 2918 2921 2924 2927 2930 940 atoms in group subset_O(H2O) group subset_O(H2O) id 2933 2936 2939 2942 2945 2948 2951 2954 2957 2960 950 atoms in group subset_O(H2O) group subset_O(H2O) id 2963 2966 2969 2972 2975 2978 2981 2984 2987 2990 960 atoms in group subset_O(H2O) group subset_O(H2O) id 2993 2996 2999 3002 3005 3008 3011 3014 3017 3020 970 atoms in group subset_O(H2O) group subset_O(H2O) id 3023 3026 3029 3032 3035 3038 3041 3044 3047 3050 980 atoms in group subset_O(H2O) group subset_O(H2O) id 3053 3056 3059 3062 3065 3068 3071 3074 3077 3080 990 atoms in group subset_O(H2O) group subset_O(H2O) id 3083 3086 3089 3092 3095 3098 3101 3104 3107 3110 1000 atoms in group subset_O(H2O) group subset_O(H2O) id 3113 3116 3119 3122 3125 3128 3131 3134 3137 3140 1010 atoms in group subset_O(H2O) group subset_O(H2O) id 3143 3146 3149 3152 3155 3158 3161 3164 3167 3170 1020 atoms in group subset_O(H2O) group subset_O(H2O) id 3173 3176 3179 3182 3185 3188 3191 3194 3197 3200 1030 atoms in group subset_O(H2O) group subset_O(H2O) id 3203 3206 3209 3212 3215 3218 3221 3224 3227 3230 1040 atoms in group subset_O(H2O) group subset_O(H2O) id 3233 3236 3239 3242 3245 3248 3251 3254 3257 3260 1050 atoms in group subset_O(H2O) group subset_O(H2O) id 3263 3266 3269 3272 3275 3278 3281 3284 3287 3290 1060 atoms in group subset_O(H2O) group subset_O(H2O) id 3293 3296 3299 3302 3305 3308 3311 3314 3317 3320 1070 atoms in group subset_O(H2O) group subset_O(H2O) id 3323 3326 3329 3332 3335 3338 3341 3344 3347 3350 1080 atoms in group subset_O(H2O) group subset_O(H2O) id 3353 3356 3359 3362 3365 3368 3371 3374 3377 3380 1090 atoms in group subset_O(H2O) group subset_O(H2O) id 3383 3386 3389 3392 3395 3398 3401 3404 3407 3410 1100 atoms in group subset_O(H2O) group subset_O(H2O) id 3413 3416 3419 3422 3425 3428 3431 3434 3437 3440 1110 atoms in group subset_O(H2O) group subset_O(H2O) id 3443 3446 3449 3452 3455 3458 3461 3464 3467 3470 1120 atoms in group subset_O(H2O) group subset_O(H2O) id 3473 3476 3479 3482 3485 3488 3491 3494 3497 3500 1130 atoms in group subset_O(H2O) group subset_O(H2O) id 3503 3506 3509 3512 3515 3518 3521 3524 3527 3530 1140 atoms in group subset_O(H2O) group subset_O(H2O) id 3533 3536 3539 3542 3545 3548 3551 3554 3557 3560 1150 atoms in group subset_O(H2O) group subset_O(H2O) id 3563 3566 3569 3572 3575 3578 3581 3584 3587 3590 1160 atoms in group subset_O(H2O) group subset_O(H2O) id 3593 3596 3599 3602 3605 3608 3611 3614 3617 3620 1170 atoms in group subset_O(H2O) group subset_O(H2O) id 3623 3626 3629 3632 3635 3638 3641 3644 3647 3650 1180 atoms in group subset_O(H2O) group subset_O(H2O) id 3653 3656 3659 3662 3665 3668 3671 3674 3677 3680 1190 atoms in group subset_O(H2O) group subset_O(H2O) id 3683 3686 3689 3692 3695 3698 3701 3704 3707 3710 1200 atoms in group subset_O(H2O) group subset_O(H2O) id 3713 3716 3719 3722 3725 3728 3731 3734 3737 3740 1210 atoms in group subset_O(H2O) group subset_O(H2O) id 3743 3746 3749 3752 3755 3758 3761 3764 3767 3770 1220 atoms in group subset_O(H2O) group subset_O(H2O) id 3773 3776 3779 3782 3785 3788 3791 3794 3797 3800 1230 atoms in group subset_O(H2O) group subset_O(H2O) id 3803 3806 3809 3812 3815 3818 3821 3824 3827 3830 1240 atoms in group subset_O(H2O) group subset_O(H2O) id 3833 3836 3839 3842 3845 3848 3851 3854 3857 3860 1250 atoms in group subset_O(H2O) group subset_O(H2O) id 3863 3866 3869 3872 3875 3878 3881 3884 3887 3890 1260 atoms in group subset_O(H2O) group subset_O(H2O) id 3893 3896 3899 3902 3905 3908 3911 3914 3917 3920 1270 atoms in group subset_O(H2O) group subset_O(H2O) id 3923 3926 3929 3932 3935 3938 3941 3944 3947 3950 1280 atoms in group subset_O(H2O) group subset_O(H2O) id 3953 3956 3959 3962 3965 3968 3971 3974 3977 3980 1290 atoms in group subset_O(H2O) group subset_O(H2O) id 3983 3986 3989 3992 3995 3998 4001 4004 4007 4010 1300 atoms in group subset_O(H2O) group subset_O(H2O) id 4013 4016 4019 4022 4025 4028 4031 4034 4037 4040 1310 atoms in group subset_O(H2O) group subset_O(H2O) id 4043 4046 4049 4052 4055 4058 4061 4064 4067 4070 1320 atoms in group subset_O(H2O) group subset_O(H2O) id 4073 4076 4079 4082 4085 4088 4091 4094 4097 4100 1330 atoms in group subset_O(H2O) group subset_O(H2O) id 4103 4106 4109 4112 4115 4118 4121 4124 4127 4130 1340 atoms in group subset_O(H2O) group subset_O(H2O) id 4133 4136 4139 4142 4145 4148 4151 4154 4157 4160 1350 atoms in group subset_O(H2O) group subset_O(H2O) id 4163 4166 4169 4172 4175 4178 4181 4184 4187 4190 1360 atoms in group subset_O(H2O) group subset_O(H2O) id 4193 4196 4199 4202 4205 4208 4211 4214 4217 4220 1370 atoms in group subset_O(H2O) group subset_O(H2O) id 4223 4226 4229 4232 4235 4238 4241 4244 4247 4250 1380 atoms in group subset_O(H2O) group subset_O(H2O) id 4253 4256 4259 4262 4265 4268 4271 4274 4277 4280 1390 atoms in group subset_O(H2O) group subset_O(H2O) id 4283 4286 4289 4292 4295 4298 4301 4304 4307 4310 1400 atoms in group subset_O(H2O) group subset_O(H2O) id 4313 4316 4319 4322 4325 4328 4331 4334 4337 4340 1410 atoms in group subset_O(H2O) group subset_O(H2O) id 4343 4346 4349 4352 4355 4358 4361 4364 4367 4370 1420 atoms in group subset_O(H2O) group subset_O(H2O) id 4373 4376 4379 4382 4385 4388 4391 4394 4397 4400 1430 atoms in group subset_O(H2O) group subset_O(H2O) id 4403 4406 4409 4412 4415 4418 4421 4424 4427 4430 1440 atoms in group subset_O(H2O) group subset_O(H2O) id 4433 4436 4439 4442 4445 4448 4451 4454 4457 4460 1450 atoms in group subset_O(H2O) group subset_O(H2O) id 4463 4466 4469 4472 4475 4478 4481 4484 4487 4490 1460 atoms in group subset_O(H2O) group subset_O(H2O) id 4493 4496 4499 4502 4505 4508 4511 4514 4517 4520 1470 atoms in group subset_O(H2O) group subset_O(H2O) id 4523 4526 4529 4532 4535 4538 4541 4544 4547 4550 1480 atoms in group subset_O(H2O) group subset_O(H2O) id 4553 4556 4559 4562 4565 4568 4571 4574 4577 4580 1490 atoms in group subset_O(H2O) group subset_O(H2O) id 4583 4586 4589 4592 4595 4598 4601 4604 4607 4610 1500 atoms in group subset_O(H2O) group subset_O(H2O) id 4613 4616 4619 4622 4625 4628 4631 4634 4637 4640 1510 atoms in group subset_O(H2O) group subset_O(H2O) id 4643 4646 4649 4652 4655 4658 4661 4664 4667 4670 1520 atoms in group subset_O(H2O) group subset_O(H2O) id 4673 4676 4679 4682 4685 4688 4691 4694 4697 4700 1530 atoms in group subset_O(H2O) group subset_O(H2O) id 4703 4706 4709 4712 4715 4718 4721 4724 4727 4730 1540 atoms in group subset_O(H2O) group subset_O(H2O) id 4733 4736 4739 4742 4745 4748 4751 4754 4757 4760 1550 atoms in group subset_O(H2O) group subset_O(H2O) id 4763 4766 4769 4772 4775 4778 4781 4784 4787 4790 1560 atoms in group subset_O(H2O) group subset_O(H2O) id 4793 4796 4799 4802 4805 4808 4811 4814 4817 4820 1570 atoms in group subset_O(H2O) group subset_O(H2O) id 4823 4826 4829 4832 4835 4838 4841 4844 4847 4850 1580 atoms in group subset_O(H2O) group subset_O(H2O) id 4853 4856 4859 4862 4865 4868 4871 4874 4877 4880 1590 atoms in group subset_O(H2O) group subset_O(H2O) id 4883 4886 4889 4892 4895 4898 4901 4904 4907 4910 1600 atoms in group subset_O(H2O) group subset_O(H2O) id 4913 4916 4919 4922 4925 4928 4931 4934 4937 4940 1610 atoms in group subset_O(H2O) group subset_O(H2O) id 4943 4946 4949 4952 4955 4958 4961 4964 4967 4970 1620 atoms in group subset_O(H2O) group subset_O(H2O) id 4973 4976 4979 4982 4985 4988 4991 4994 4997 5000 1630 atoms in group subset_O(H2O) group subset_O(H2O) id 5003 5006 5009 5012 5015 5018 5021 5024 5027 5030 1640 atoms in group subset_O(H2O) group subset_O(H2O) id 5033 5036 5039 5042 5045 5048 5051 5054 5057 5060 1650 atoms in group subset_O(H2O) group subset_O(H2O) id 5063 5066 5069 5072 5075 5078 5081 5084 5087 5090 1660 atoms in group subset_O(H2O) group subset_O(H2O) id 5093 5096 5099 5102 5105 5108 5111 5114 5117 5120 1670 atoms in group subset_O(H2O) group subset_O(H2O) id 5123 5126 5129 5132 5135 5138 5141 5144 5147 5150 1680 atoms in group subset_O(H2O) group subset_O(H2O) id 5153 5156 5159 5162 5165 5168 5171 5174 5177 5180 1690 atoms in group subset_O(H2O) group subset_O(H2O) id 5183 5186 5189 5192 5195 5198 5201 5204 5207 5210 1700 atoms in group subset_O(H2O) group subset_O(H2O) id 5213 5216 5219 5222 5225 5228 5231 5234 5237 5240 1710 atoms in group subset_O(H2O) group subset_O(H2O) id 5243 5246 5249 5252 5255 5258 5261 5264 5267 5270 1720 atoms in group subset_O(H2O) group subset_O(H2O) id 5273 5276 5279 5282 5285 5288 5291 5294 5297 5300 1730 atoms in group subset_O(H2O) group subset_O(H2O) id 5303 5306 5309 5312 5315 5318 5321 5324 5327 5330 1740 atoms in group subset_O(H2O) group subset_O(H2O) id 5333 5336 5339 5342 5345 5348 5351 5354 5357 5360 1750 atoms in group subset_O(H2O) group subset_O(H2O) id 5363 5366 5369 5372 5375 5378 5381 5384 5387 5390 1760 atoms in group subset_O(H2O) group subset_O(H2O) id 5393 5396 5399 5402 5405 5408 5411 5414 5417 5420 1770 atoms in group subset_O(H2O) group subset_O(H2O) id 5423 5426 5429 5432 5435 5438 5441 5444 5447 5450 1780 atoms in group subset_O(H2O) group subset_O(H2O) id 5453 5456 5459 5462 5465 5468 5471 5474 5477 5480 1790 atoms in group subset_O(H2O) group subset_O(H2O) id 5483 5486 5489 5492 5495 5498 5501 5504 5507 5510 1800 atoms in group subset_O(H2O) group subset_O(H2O) id 5513 5516 5519 5522 5525 5528 5531 5534 5537 5540 1810 atoms in group subset_O(H2O) group subset_O(H2O) id 5543 5546 5549 5552 5555 5558 5561 5564 5567 5570 1820 atoms in group subset_O(H2O) group subset_O(H2O) id 5573 5576 5579 5582 5585 5588 5591 5594 5597 5600 1830 atoms in group subset_O(H2O) group subset_O(H2O) id 5603 5606 5609 5612 5615 5618 5621 5624 5627 5630 1840 atoms in group subset_O(H2O) group subset_O(H2O) id 5633 5636 5639 5642 5645 5648 5651 5654 5657 5660 1850 atoms in group subset_O(H2O) group subset_O(H2O) id 5663 5666 5669 5672 5675 5678 5681 5684 5687 5690 1860 atoms in group subset_O(H2O) group subset_O(H2O) id 5693 5696 5699 5702 5705 5708 5711 5714 5717 5720 1870 atoms in group subset_O(H2O) group subset_O(H2O) id 5723 5726 5729 5732 5735 5738 5741 5744 5747 5750 1880 atoms in group subset_O(H2O) group subset_O(H2O) id 5753 5756 5759 5762 5765 5768 5771 5774 5777 5780 1890 atoms in group subset_O(H2O) group subset_O(H2O) id 5783 5786 5789 5792 5795 5798 5801 5804 5807 5810 1900 atoms in group subset_O(H2O) group subset_O(H2O) id 5813 5816 5819 5822 5825 5828 5831 5834 5837 5840 1910 atoms in group subset_O(H2O) group subset_O(H2O) id 5843 5846 5849 5852 5855 5858 5861 5864 5867 5870 1920 atoms in group subset_O(H2O) group subset_O(H2O) id 5873 5876 5879 5882 5885 5888 5891 5894 5897 5900 1930 atoms in group subset_O(H2O) group subset_O(H2O) id 5903 5906 5909 5912 5915 5918 5921 5924 5927 5930 1940 atoms in group subset_O(H2O) group subset_O(H2O) id 5933 5936 5939 5942 5945 5948 5951 5954 5957 5960 1950 atoms in group subset_O(H2O) group subset_O(H2O) id 5963 5966 5969 5972 5975 5978 5981 5984 5987 5990 1960 atoms in group subset_O(H2O) group subset_O(H2O) id 5993 5996 5999 6002 6005 6008 6011 6014 6017 6020 1970 atoms in group subset_O(H2O) group subset_O(H2O) id 6023 6026 6029 6032 6035 6038 6041 6044 6047 6050 1980 atoms in group subset_O(H2O) group subset_O(H2O) id 6053 6056 6059 6062 6065 6068 6071 6074 6077 6080 1990 atoms in group subset_O(H2O) group subset_O(H2O) id 6083 6086 6089 6092 6095 6098 6101 6104 6107 6110 2000 atoms in group subset_O(H2O) group subset_O(H2O) id 6113 6116 6119 6122 6125 6128 6131 6134 6137 6140 2010 atoms in group subset_O(H2O) group subset_O(H2O) id 6143 6146 6149 6152 6155 6158 6161 6164 6167 6170 2020 atoms in group subset_O(H2O) group subset_O(H2O) id 6173 6176 6179 6182 6185 6188 6191 6194 6197 6200 2030 atoms in group subset_O(H2O) group subset_O(H2O) id 6203 6206 6209 6212 6215 6218 6221 6224 6227 6230 2040 atoms in group subset_O(H2O) group subset_O(H2O) id 6233 6236 6239 6242 6245 6248 6251 6254 6257 6260 2050 atoms in group subset_O(H2O) group subset_O(H2O) id 6263 6266 6269 6272 6275 6278 6281 6284 6287 6290 2060 atoms in group subset_O(H2O) group subset_O(H2O) id 6293 6296 6299 6302 6305 6308 6311 6314 6317 6320 2070 atoms in group subset_O(H2O) group subset_O(H2O) id 6323 6326 2072 atoms in group subset_O(H2O) group subset_H(H2O) id 114 115 117 118 120 121 123 124 126 127 10 atoms in group subset_H(H2O) group subset_H(H2O) id 129 130 132 133 135 136 138 139 141 142 20 atoms in group subset_H(H2O) group subset_H(H2O) id 144 145 147 148 150 151 153 154 156 157 30 atoms in group subset_H(H2O) group subset_H(H2O) id 159 160 162 163 165 166 168 169 171 172 40 atoms in group subset_H(H2O) group subset_H(H2O) id 174 175 177 178 180 181 183 184 186 187 50 atoms in group subset_H(H2O) group subset_H(H2O) id 189 190 192 193 195 196 198 199 201 202 60 atoms in group subset_H(H2O) group subset_H(H2O) id 204 205 207 208 210 211 213 214 216 217 70 atoms in group subset_H(H2O) group subset_H(H2O) id 219 220 222 223 225 226 228 229 231 232 80 atoms in group subset_H(H2O) group subset_H(H2O) id 234 235 237 238 240 241 243 244 246 247 90 atoms in group subset_H(H2O) group subset_H(H2O) id 249 250 252 253 255 256 258 259 261 262 100 atoms in group subset_H(H2O) group subset_H(H2O) id 264 265 267 268 270 271 273 274 276 277 110 atoms in group subset_H(H2O) group subset_H(H2O) id 279 280 282 283 285 286 288 289 291 292 120 atoms in group subset_H(H2O) group subset_H(H2O) id 294 295 297 298 300 301 303 304 306 307 130 atoms in group subset_H(H2O) group subset_H(H2O) id 309 310 312 313 315 316 318 319 321 322 140 atoms in group subset_H(H2O) group subset_H(H2O) id 324 325 327 328 330 331 333 334 336 337 150 atoms in group subset_H(H2O) group subset_H(H2O) id 339 340 342 343 345 346 348 349 351 352 160 atoms in group subset_H(H2O) group subset_H(H2O) id 354 355 357 358 360 361 363 364 366 367 170 atoms in group subset_H(H2O) group subset_H(H2O) id 369 370 372 373 375 376 378 379 381 382 180 atoms in group subset_H(H2O) group subset_H(H2O) id 384 385 387 388 390 391 393 394 396 397 190 atoms in group subset_H(H2O) group subset_H(H2O) id 399 400 402 403 405 406 408 409 411 412 200 atoms in group subset_H(H2O) group subset_H(H2O) id 414 415 417 418 420 421 423 424 426 427 210 atoms in group subset_H(H2O) group subset_H(H2O) id 429 430 432 433 435 436 438 439 441 442 220 atoms in group subset_H(H2O) group subset_H(H2O) id 444 445 447 448 450 451 453 454 456 457 230 atoms in group subset_H(H2O) group subset_H(H2O) id 459 460 462 463 465 466 468 469 471 472 240 atoms in group subset_H(H2O) group subset_H(H2O) id 474 475 477 478 480 481 483 484 486 487 250 atoms in group subset_H(H2O) group subset_H(H2O) id 489 490 492 493 495 496 498 499 501 502 260 atoms in group subset_H(H2O) group subset_H(H2O) id 504 505 507 508 510 511 513 514 516 517 270 atoms in group subset_H(H2O) group subset_H(H2O) id 519 520 522 523 525 526 528 529 531 532 280 atoms in group subset_H(H2O) group subset_H(H2O) id 534 535 537 538 540 541 543 544 546 547 290 atoms in group subset_H(H2O) group subset_H(H2O) id 549 550 552 553 555 556 558 559 561 562 300 atoms in group subset_H(H2O) group subset_H(H2O) id 564 565 567 568 570 571 573 574 576 577 310 atoms in group subset_H(H2O) group subset_H(H2O) id 579 580 582 583 585 586 588 589 591 592 320 atoms in group subset_H(H2O) group subset_H(H2O) id 594 595 597 598 600 601 603 604 606 607 330 atoms in group subset_H(H2O) group subset_H(H2O) id 609 610 612 613 615 616 618 619 621 622 340 atoms in group subset_H(H2O) group subset_H(H2O) id 624 625 627 628 630 631 633 634 636 637 350 atoms in group subset_H(H2O) group subset_H(H2O) id 639 640 642 643 645 646 648 649 651 652 360 atoms in group subset_H(H2O) group subset_H(H2O) id 654 655 657 658 660 661 663 664 666 667 370 atoms in group subset_H(H2O) group subset_H(H2O) id 669 670 672 673 675 676 678 679 681 682 380 atoms in group subset_H(H2O) group subset_H(H2O) id 684 685 687 688 690 691 693 694 696 697 390 atoms in group subset_H(H2O) group subset_H(H2O) id 699 700 702 703 705 706 708 709 711 712 400 atoms in group subset_H(H2O) group subset_H(H2O) id 714 715 717 718 720 721 723 724 726 727 410 atoms in group subset_H(H2O) group subset_H(H2O) id 729 730 732 733 735 736 738 739 741 742 420 atoms in group subset_H(H2O) group subset_H(H2O) id 744 745 747 748 750 751 753 754 756 757 430 atoms in group subset_H(H2O) group subset_H(H2O) id 759 760 762 763 765 766 768 769 771 772 440 atoms in group subset_H(H2O) group subset_H(H2O) id 774 775 777 778 780 781 783 784 786 787 450 atoms in group subset_H(H2O) group subset_H(H2O) id 789 790 792 793 795 796 798 799 801 802 460 atoms in group subset_H(H2O) group subset_H(H2O) id 804 805 807 808 810 811 813 814 816 817 470 atoms in group subset_H(H2O) group subset_H(H2O) id 819 820 822 823 825 826 828 829 831 832 480 atoms in group subset_H(H2O) group subset_H(H2O) id 834 835 837 838 840 841 843 844 846 847 490 atoms in group subset_H(H2O) group subset_H(H2O) id 849 850 852 853 855 856 858 859 861 862 500 atoms in group subset_H(H2O) group subset_H(H2O) id 864 865 867 868 870 871 873 874 876 877 510 atoms in group subset_H(H2O) group subset_H(H2O) id 879 880 882 883 885 886 888 889 891 892 520 atoms in group subset_H(H2O) group subset_H(H2O) id 894 895 897 898 900 901 903 904 906 907 530 atoms in group subset_H(H2O) group subset_H(H2O) id 909 910 912 913 915 916 918 919 921 922 540 atoms in group subset_H(H2O) group subset_H(H2O) id 924 925 927 928 930 931 933 934 936 937 550 atoms in group subset_H(H2O) group subset_H(H2O) id 939 940 942 943 945 946 948 949 951 952 560 atoms in group subset_H(H2O) group subset_H(H2O) id 954 955 957 958 960 961 963 964 966 967 570 atoms in group subset_H(H2O) group subset_H(H2O) id 969 970 972 973 975 976 978 979 981 982 580 atoms in group subset_H(H2O) group subset_H(H2O) id 984 985 987 988 990 991 993 994 996 997 590 atoms in group subset_H(H2O) group subset_H(H2O) id 999 1000 1002 1003 1005 1006 1008 1009 1011 1012 600 atoms in group subset_H(H2O) group subset_H(H2O) id 1014 1015 1017 1018 1020 1021 1023 1024 1026 1027 610 atoms in group subset_H(H2O) group subset_H(H2O) id 1029 1030 1032 1033 1035 1036 1038 1039 1041 1042 620 atoms in group subset_H(H2O) group subset_H(H2O) id 1044 1045 1047 1048 1050 1051 1053 1054 1056 1057 630 atoms in group subset_H(H2O) group subset_H(H2O) id 1059 1060 1062 1063 1065 1066 1068 1069 1071 1072 640 atoms in group subset_H(H2O) group subset_H(H2O) id 1074 1075 1077 1078 1080 1081 1083 1084 1086 1087 650 atoms in group subset_H(H2O) group subset_H(H2O) id 1089 1090 1092 1093 1095 1096 1098 1099 1101 1102 660 atoms in group subset_H(H2O) group subset_H(H2O) id 1104 1105 1107 1108 1110 1111 1113 1114 1116 1117 670 atoms in group subset_H(H2O) group subset_H(H2O) id 1119 1120 1122 1123 1125 1126 1128 1129 1131 1132 680 atoms in group subset_H(H2O) group subset_H(H2O) id 1134 1135 1137 1138 1140 1141 1143 1144 1146 1147 690 atoms in group subset_H(H2O) group subset_H(H2O) id 1149 1150 1152 1153 1155 1156 1158 1159 1161 1162 700 atoms in group subset_H(H2O) group subset_H(H2O) id 1164 1165 1167 1168 1170 1171 1173 1174 1176 1177 710 atoms in group subset_H(H2O) group subset_H(H2O) id 1179 1180 1182 1183 1185 1186 1188 1189 1191 1192 720 atoms in group subset_H(H2O) group subset_H(H2O) id 1194 1195 1197 1198 1200 1201 1203 1204 1206 1207 730 atoms in group subset_H(H2O) group subset_H(H2O) id 1209 1210 1212 1213 1215 1216 1218 1219 1221 1222 740 atoms in group subset_H(H2O) group subset_H(H2O) id 1224 1225 1227 1228 1230 1231 1233 1234 1236 1237 750 atoms in group subset_H(H2O) group subset_H(H2O) id 1239 1240 1242 1243 1245 1246 1248 1249 1251 1252 760 atoms in group subset_H(H2O) group subset_H(H2O) id 1254 1255 1257 1258 1260 1261 1263 1264 1266 1267 770 atoms in group subset_H(H2O) group subset_H(H2O) id 1269 1270 1272 1273 1275 1276 1278 1279 1281 1282 780 atoms in group subset_H(H2O) group subset_H(H2O) id 1284 1285 1287 1288 1290 1291 1293 1294 1296 1297 790 atoms in group subset_H(H2O) group subset_H(H2O) id 1299 1300 1302 1303 1305 1306 1308 1309 1311 1312 800 atoms in group subset_H(H2O) group subset_H(H2O) id 1314 1315 1317 1318 1320 1321 1323 1324 1326 1327 810 atoms in group subset_H(H2O) group subset_H(H2O) id 1329 1330 1332 1333 1335 1336 1338 1339 1341 1342 820 atoms in group subset_H(H2O) group subset_H(H2O) id 1344 1345 1347 1348 1350 1351 1353 1354 1356 1357 830 atoms in group subset_H(H2O) group subset_H(H2O) id 1359 1360 1362 1363 1365 1366 1368 1369 1371 1372 840 atoms in group subset_H(H2O) group subset_H(H2O) id 1374 1375 1377 1378 1380 1381 1383 1384 1386 1387 850 atoms in group subset_H(H2O) group subset_H(H2O) id 1389 1390 1392 1393 1395 1396 1398 1399 1401 1402 860 atoms in group subset_H(H2O) group subset_H(H2O) id 1404 1405 1407 1408 1410 1411 1413 1414 1416 1417 870 atoms in group subset_H(H2O) group subset_H(H2O) id 1419 1420 1422 1423 1425 1426 1428 1429 1431 1432 880 atoms in group subset_H(H2O) group subset_H(H2O) id 1434 1435 1437 1438 1440 1441 1443 1444 1446 1447 890 atoms in group subset_H(H2O) group subset_H(H2O) id 1449 1450 1452 1453 1455 1456 1458 1459 1461 1462 900 atoms in group subset_H(H2O) group subset_H(H2O) id 1464 1465 1467 1468 1470 1471 1473 1474 1476 1477 910 atoms in group subset_H(H2O) group subset_H(H2O) id 1479 1480 1482 1483 1485 1486 1488 1489 1491 1492 920 atoms in group subset_H(H2O) group subset_H(H2O) id 1494 1495 1497 1498 1500 1501 1503 1504 1506 1507 930 atoms in group subset_H(H2O) group subset_H(H2O) id 1509 1510 1512 1513 1515 1516 1518 1519 1521 1522 940 atoms in group subset_H(H2O) group subset_H(H2O) id 1524 1525 1527 1528 1530 1531 1533 1534 1536 1537 950 atoms in group subset_H(H2O) group subset_H(H2O) id 1539 1540 1542 1543 1545 1546 1548 1549 1551 1552 960 atoms in group subset_H(H2O) group subset_H(H2O) id 1554 1555 1557 1558 1560 1561 1563 1564 1566 1567 970 atoms in group subset_H(H2O) group subset_H(H2O) id 1569 1570 1572 1573 1575 1576 1578 1579 1581 1582 980 atoms in group subset_H(H2O) group subset_H(H2O) id 1584 1585 1587 1588 1590 1591 1593 1594 1596 1597 990 atoms in group subset_H(H2O) group subset_H(H2O) id 1599 1600 1602 1603 1605 1606 1608 1609 1611 1612 1000 atoms in group subset_H(H2O) group subset_H(H2O) id 1614 1615 1617 1618 1620 1621 1623 1624 1626 1627 1010 atoms in group subset_H(H2O) group subset_H(H2O) id 1629 1630 1632 1633 1635 1636 1638 1639 1641 1642 1020 atoms in group subset_H(H2O) group subset_H(H2O) id 1644 1645 1647 1648 1650 1651 1653 1654 1656 1657 1030 atoms in group subset_H(H2O) group subset_H(H2O) id 1659 1660 1662 1663 1665 1666 1668 1669 1671 1672 1040 atoms in group subset_H(H2O) group subset_H(H2O) id 1674 1675 1677 1678 1680 1681 1683 1684 1686 1687 1050 atoms in group subset_H(H2O) group subset_H(H2O) id 1689 1690 1692 1693 1695 1696 1698 1699 1701 1702 1060 atoms in group subset_H(H2O) group subset_H(H2O) id 1704 1705 1707 1708 1710 1711 1713 1714 1716 1717 1070 atoms in group subset_H(H2O) group subset_H(H2O) id 1719 1720 1722 1723 1725 1726 1728 1729 1731 1732 1080 atoms in group subset_H(H2O) group subset_H(H2O) id 1734 1735 1737 1738 1740 1741 1743 1744 1746 1747 1090 atoms in group subset_H(H2O) group subset_H(H2O) id 1749 1750 1752 1753 1755 1756 1758 1759 1761 1762 1100 atoms in group subset_H(H2O) group subset_H(H2O) id 1764 1765 1767 1768 1770 1771 1773 1774 1776 1777 1110 atoms in group subset_H(H2O) group subset_H(H2O) id 1779 1780 1782 1783 1785 1786 1788 1789 1791 1792 1120 atoms in group subset_H(H2O) group subset_H(H2O) id 1794 1795 1797 1798 1800 1801 1803 1804 1806 1807 1130 atoms in group subset_H(H2O) group subset_H(H2O) id 1809 1810 1812 1813 1815 1816 1818 1819 1821 1822 1140 atoms in group subset_H(H2O) group subset_H(H2O) id 1824 1825 1827 1828 1830 1831 1833 1834 1836 1837 1150 atoms in group subset_H(H2O) group subset_H(H2O) id 1839 1840 1842 1843 1845 1846 1848 1849 1851 1852 1160 atoms in group subset_H(H2O) group subset_H(H2O) id 1854 1855 1857 1858 1860 1861 1863 1864 1866 1867 1170 atoms in group subset_H(H2O) group subset_H(H2O) id 1869 1870 1872 1873 1875 1876 1878 1879 1881 1882 1180 atoms in group subset_H(H2O) group subset_H(H2O) id 1884 1885 1887 1888 1890 1891 1893 1894 1896 1897 1190 atoms in group subset_H(H2O) group subset_H(H2O) id 1899 1900 1902 1903 1905 1906 1908 1909 1911 1912 1200 atoms in group subset_H(H2O) group subset_H(H2O) id 1914 1915 1917 1918 1920 1921 1923 1924 1926 1927 1210 atoms in group subset_H(H2O) group subset_H(H2O) id 1929 1930 1932 1933 1935 1936 1938 1939 1941 1942 1220 atoms in group subset_H(H2O) group subset_H(H2O) id 1944 1945 1947 1948 1950 1951 1953 1954 1956 1957 1230 atoms in group subset_H(H2O) group subset_H(H2O) id 1959 1960 1962 1963 1965 1966 1968 1969 1971 1972 1240 atoms in group subset_H(H2O) group subset_H(H2O) id 1974 1975 1977 1978 1980 1981 1983 1984 1986 1987 1250 atoms in group subset_H(H2O) group subset_H(H2O) id 1989 1990 1992 1993 1995 1996 1998 1999 2001 2002 1260 atoms in group subset_H(H2O) group subset_H(H2O) id 2004 2005 2007 2008 2010 2011 2013 2014 2016 2017 1270 atoms in group subset_H(H2O) group subset_H(H2O) id 2019 2020 2022 2023 2025 2026 2028 2029 2031 2032 1280 atoms in group subset_H(H2O) group subset_H(H2O) id 2034 2035 2037 2038 2040 2041 2043 2044 2046 2047 1290 atoms in group subset_H(H2O) group subset_H(H2O) id 2049 2050 2052 2053 2055 2056 2058 2059 2061 2062 1300 atoms in group subset_H(H2O) group subset_H(H2O) id 2064 2065 2067 2068 2070 2071 2073 2074 2076 2077 1310 atoms in group subset_H(H2O) group subset_H(H2O) id 2079 2080 2082 2083 2085 2086 2088 2089 2091 2092 1320 atoms in group subset_H(H2O) group subset_H(H2O) id 2094 2095 2097 2098 2100 2101 2103 2104 2106 2107 1330 atoms in group subset_H(H2O) group subset_H(H2O) id 2109 2110 2112 2113 2115 2116 2118 2119 2121 2122 1340 atoms in group subset_H(H2O) group subset_H(H2O) id 2124 2125 2127 2128 2130 2131 2133 2134 2136 2137 1350 atoms in group subset_H(H2O) group subset_H(H2O) id 2139 2140 2142 2143 2145 2146 2148 2149 2151 2152 1360 atoms in group subset_H(H2O) group subset_H(H2O) id 2154 2155 2157 2158 2160 2161 2163 2164 2166 2167 1370 atoms in group subset_H(H2O) group subset_H(H2O) id 2169 2170 2172 2173 2175 2176 2178 2179 2181 2182 1380 atoms in group subset_H(H2O) group subset_H(H2O) id 2184 2185 2187 2188 2190 2191 2193 2194 2196 2197 1390 atoms in group subset_H(H2O) group subset_H(H2O) id 2199 2200 2202 2203 2205 2206 2208 2209 2211 2212 1400 atoms in group subset_H(H2O) group subset_H(H2O) id 2214 2215 2217 2218 2220 2221 2223 2224 2226 2227 1410 atoms in group subset_H(H2O) group subset_H(H2O) id 2229 2230 2232 2233 2235 2236 2238 2239 2241 2242 1420 atoms in group subset_H(H2O) group subset_H(H2O) id 2244 2245 2247 2248 2250 2251 2253 2254 2256 2257 1430 atoms in group subset_H(H2O) group subset_H(H2O) id 2259 2260 2262 2263 2265 2266 2268 2269 2271 2272 1440 atoms in group subset_H(H2O) group subset_H(H2O) id 2274 2275 2277 2278 2280 2281 2283 2284 2286 2287 1450 atoms in group subset_H(H2O) group subset_H(H2O) id 2289 2290 2292 2293 2295 2296 2298 2299 2301 2302 1460 atoms in group subset_H(H2O) group subset_H(H2O) id 2304 2305 2307 2308 2310 2311 2313 2314 2316 2317 1470 atoms in group subset_H(H2O) group subset_H(H2O) id 2319 2320 2322 2323 2325 2326 2328 2329 2331 2332 1480 atoms in group subset_H(H2O) group subset_H(H2O) id 2334 2335 2337 2338 2340 2341 2343 2344 2346 2347 1490 atoms in group subset_H(H2O) group subset_H(H2O) id 2349 2350 2352 2353 2355 2356 2358 2359 2361 2362 1500 atoms in group subset_H(H2O) group subset_H(H2O) id 2364 2365 2367 2368 2370 2371 2373 2374 2376 2377 1510 atoms in group subset_H(H2O) group subset_H(H2O) id 2379 2380 2382 2383 2385 2386 2388 2389 2391 2392 1520 atoms in group subset_H(H2O) group subset_H(H2O) id 2394 2395 2397 2398 2400 2401 2403 2404 2406 2407 1530 atoms in group subset_H(H2O) group subset_H(H2O) id 2409 2410 2412 2413 2415 2416 2418 2419 2421 2422 1540 atoms in group subset_H(H2O) group subset_H(H2O) id 2424 2425 2427 2428 2430 2431 2433 2434 2436 2437 1550 atoms in group subset_H(H2O) group subset_H(H2O) id 2439 2440 2442 2443 2445 2446 2448 2449 2451 2452 1560 atoms in group subset_H(H2O) group subset_H(H2O) id 2454 2455 2457 2458 2460 2461 2463 2464 2466 2467 1570 atoms in group subset_H(H2O) group subset_H(H2O) id 2469 2470 2472 2473 2475 2476 2478 2479 2481 2482 1580 atoms in group subset_H(H2O) group subset_H(H2O) id 2484 2485 2487 2488 2490 2491 2493 2494 2496 2497 1590 atoms in group subset_H(H2O) group subset_H(H2O) id 2499 2500 2502 2503 2505 2506 2508 2509 2511 2512 1600 atoms in group subset_H(H2O) group subset_H(H2O) id 2514 2515 2517 2518 2520 2521 2523 2524 2526 2527 1610 atoms in group subset_H(H2O) group subset_H(H2O) id 2529 2530 2532 2533 2535 2536 2538 2539 2541 2542 1620 atoms in group subset_H(H2O) group subset_H(H2O) id 2544 2545 2547 2548 2550 2551 2553 2554 2556 2557 1630 atoms in group subset_H(H2O) group subset_H(H2O) id 2559 2560 2562 2563 2565 2566 2568 2569 2571 2572 1640 atoms in group subset_H(H2O) group subset_H(H2O) id 2574 2575 2577 2578 2580 2581 2583 2584 2586 2587 1650 atoms in group subset_H(H2O) group subset_H(H2O) id 2589 2590 2592 2593 2595 2596 2598 2599 2601 2602 1660 atoms in group subset_H(H2O) group subset_H(H2O) id 2604 2605 2607 2608 2610 2611 2613 2614 2616 2617 1670 atoms in group subset_H(H2O) group subset_H(H2O) id 2619 2620 2622 2623 2625 2626 2628 2629 2631 2632 1680 atoms in group subset_H(H2O) group subset_H(H2O) id 2634 2635 2637 2638 2640 2641 2643 2644 2646 2647 1690 atoms in group subset_H(H2O) group subset_H(H2O) id 2649 2650 2652 2653 2655 2656 2658 2659 2661 2662 1700 atoms in group subset_H(H2O) group subset_H(H2O) id 2664 2665 2667 2668 2670 2671 2673 2674 2676 2677 1710 atoms in group subset_H(H2O) group subset_H(H2O) id 2679 2680 2682 2683 2685 2686 2688 2689 2691 2692 1720 atoms in group subset_H(H2O) group subset_H(H2O) id 2694 2695 2697 2698 2700 2701 2703 2704 2706 2707 1730 atoms in group subset_H(H2O) group subset_H(H2O) id 2709 2710 2712 2713 2715 2716 2718 2719 2721 2722 1740 atoms in group subset_H(H2O) group subset_H(H2O) id 2724 2725 2727 2728 2730 2731 2733 2734 2736 2737 1750 atoms in group subset_H(H2O) group subset_H(H2O) id 2739 2740 2742 2743 2745 2746 2748 2749 2751 2752 1760 atoms in group subset_H(H2O) group subset_H(H2O) id 2754 2755 2757 2758 2760 2761 2763 2764 2766 2767 1770 atoms in group subset_H(H2O) group subset_H(H2O) id 2769 2770 2772 2773 2775 2776 2778 2779 2781 2782 1780 atoms in group subset_H(H2O) group subset_H(H2O) id 2784 2785 2787 2788 2790 2791 2793 2794 2796 2797 1790 atoms in group subset_H(H2O) group subset_H(H2O) id 2799 2800 2802 2803 2805 2806 2808 2809 2811 2812 1800 atoms in group subset_H(H2O) group subset_H(H2O) id 2814 2815 2817 2818 2820 2821 2823 2824 2826 2827 1810 atoms in group subset_H(H2O) group subset_H(H2O) id 2829 2830 2832 2833 2835 2836 2838 2839 2841 2842 1820 atoms in group subset_H(H2O) group subset_H(H2O) id 2844 2845 2847 2848 2850 2851 2853 2854 2856 2857 1830 atoms in group subset_H(H2O) group subset_H(H2O) id 2859 2860 2862 2863 2865 2866 2868 2869 2871 2872 1840 atoms in group subset_H(H2O) group subset_H(H2O) id 2874 2875 2877 2878 2880 2881 2883 2884 2886 2887 1850 atoms in group subset_H(H2O) group subset_H(H2O) id 2889 2890 2892 2893 2895 2896 2898 2899 2901 2902 1860 atoms in group subset_H(H2O) group subset_H(H2O) id 2904 2905 2907 2908 2910 2911 2913 2914 2916 2917 1870 atoms in group subset_H(H2O) group subset_H(H2O) id 2919 2920 2922 2923 2925 2926 2928 2929 2931 2932 1880 atoms in group subset_H(H2O) group subset_H(H2O) id 2934 2935 2937 2938 2940 2941 2943 2944 2946 2947 1890 atoms in group subset_H(H2O) group subset_H(H2O) id 2949 2950 2952 2953 2955 2956 2958 2959 2961 2962 1900 atoms in group subset_H(H2O) group subset_H(H2O) id 2964 2965 2967 2968 2970 2971 2973 2974 2976 2977 1910 atoms in group subset_H(H2O) group subset_H(H2O) id 2979 2980 2982 2983 2985 2986 2988 2989 2991 2992 1920 atoms in group subset_H(H2O) group subset_H(H2O) id 2994 2995 2997 2998 3000 3001 3003 3004 3006 3007 1930 atoms in group subset_H(H2O) group subset_H(H2O) id 3009 3010 3012 3013 3015 3016 3018 3019 3021 3022 1940 atoms in group subset_H(H2O) group subset_H(H2O) id 3024 3025 3027 3028 3030 3031 3033 3034 3036 3037 1950 atoms in group subset_H(H2O) group subset_H(H2O) id 3039 3040 3042 3043 3045 3046 3048 3049 3051 3052 1960 atoms in group subset_H(H2O) group subset_H(H2O) id 3054 3055 3057 3058 3060 3061 3063 3064 3066 3067 1970 atoms in group subset_H(H2O) group subset_H(H2O) id 3069 3070 3072 3073 3075 3076 3078 3079 3081 3082 1980 atoms in group subset_H(H2O) group subset_H(H2O) id 3084 3085 3087 3088 3090 3091 3093 3094 3096 3097 1990 atoms in group subset_H(H2O) group subset_H(H2O) id 3099 3100 3102 3103 3105 3106 3108 3109 3111 3112 2000 atoms in group subset_H(H2O) group subset_H(H2O) id 3114 3115 3117 3118 3120 3121 3123 3124 3126 3127 2010 atoms in group subset_H(H2O) group subset_H(H2O) id 3129 3130 3132 3133 3135 3136 3138 3139 3141 3142 2020 atoms in group subset_H(H2O) group subset_H(H2O) id 3144 3145 3147 3148 3150 3151 3153 3154 3156 3157 2030 atoms in group subset_H(H2O) group subset_H(H2O) id 3159 3160 3162 3163 3165 3166 3168 3169 3171 3172 2040 atoms in group subset_H(H2O) group subset_H(H2O) id 3174 3175 3177 3178 3180 3181 3183 3184 3186 3187 2050 atoms in group subset_H(H2O) group subset_H(H2O) id 3189 3190 3192 3193 3195 3196 3198 3199 3201 3202 2060 atoms in group subset_H(H2O) group subset_H(H2O) id 3204 3205 3207 3208 3210 3211 3213 3214 3216 3217 2070 atoms in group subset_H(H2O) group subset_H(H2O) id 3219 3220 3222 3223 3225 3226 3228 3229 3231 3232 2080 atoms in group subset_H(H2O) group subset_H(H2O) id 3234 3235 3237 3238 3240 3241 3243 3244 3246 3247 2090 atoms in group subset_H(H2O) group subset_H(H2O) id 3249 3250 3252 3253 3255 3256 3258 3259 3261 3262 2100 atoms in group subset_H(H2O) group subset_H(H2O) id 3264 3265 3267 3268 3270 3271 3273 3274 3276 3277 2110 atoms in group subset_H(H2O) group subset_H(H2O) id 3279 3280 3282 3283 3285 3286 3288 3289 3291 3292 2120 atoms in group subset_H(H2O) group subset_H(H2O) id 3294 3295 3297 3298 3300 3301 3303 3304 3306 3307 2130 atoms in group subset_H(H2O) group subset_H(H2O) id 3309 3310 3312 3313 3315 3316 3318 3319 3321 3322 2140 atoms in group subset_H(H2O) group subset_H(H2O) id 3324 3325 3327 3328 3330 3331 3333 3334 3336 3337 2150 atoms in group subset_H(H2O) group subset_H(H2O) id 3339 3340 3342 3343 3345 3346 3348 3349 3351 3352 2160 atoms in group subset_H(H2O) group subset_H(H2O) id 3354 3355 3357 3358 3360 3361 3363 3364 3366 3367 2170 atoms in group subset_H(H2O) group subset_H(H2O) id 3369 3370 3372 3373 3375 3376 3378 3379 3381 3382 2180 atoms in group subset_H(H2O) group subset_H(H2O) id 3384 3385 3387 3388 3390 3391 3393 3394 3396 3397 2190 atoms in group subset_H(H2O) group subset_H(H2O) id 3399 3400 3402 3403 3405 3406 3408 3409 3411 3412 2200 atoms in group subset_H(H2O) group subset_H(H2O) id 3414 3415 3417 3418 3420 3421 3423 3424 3426 3427 2210 atoms in group subset_H(H2O) group subset_H(H2O) id 3429 3430 3432 3433 3435 3436 3438 3439 3441 3442 2220 atoms in group subset_H(H2O) group subset_H(H2O) id 3444 3445 3447 3448 3450 3451 3453 3454 3456 3457 2230 atoms in group subset_H(H2O) group subset_H(H2O) id 3459 3460 3462 3463 3465 3466 3468 3469 3471 3472 2240 atoms in group subset_H(H2O) group subset_H(H2O) id 3474 3475 3477 3478 3480 3481 3483 3484 3486 3487 2250 atoms in group subset_H(H2O) group subset_H(H2O) id 3489 3490 3492 3493 3495 3496 3498 3499 3501 3502 2260 atoms in group subset_H(H2O) group subset_H(H2O) id 3504 3505 3507 3508 3510 3511 3513 3514 3516 3517 2270 atoms in group subset_H(H2O) group subset_H(H2O) id 3519 3520 3522 3523 3525 3526 3528 3529 3531 3532 2280 atoms in group subset_H(H2O) group subset_H(H2O) id 3534 3535 3537 3538 3540 3541 3543 3544 3546 3547 2290 atoms in group subset_H(H2O) group subset_H(H2O) id 3549 3550 3552 3553 3555 3556 3558 3559 3561 3562 2300 atoms in group subset_H(H2O) group subset_H(H2O) id 3564 3565 3567 3568 3570 3571 3573 3574 3576 3577 2310 atoms in group subset_H(H2O) group subset_H(H2O) id 3579 3580 3582 3583 3585 3586 3588 3589 3591 3592 2320 atoms in group subset_H(H2O) group subset_H(H2O) id 3594 3595 3597 3598 3600 3601 3603 3604 3606 3607 2330 atoms in group subset_H(H2O) group subset_H(H2O) id 3609 3610 3612 3613 3615 3616 3618 3619 3621 3622 2340 atoms in group subset_H(H2O) group subset_H(H2O) id 3624 3625 3627 3628 3630 3631 3633 3634 3636 3637 2350 atoms in group subset_H(H2O) group subset_H(H2O) id 3639 3640 3642 3643 3645 3646 3648 3649 3651 3652 2360 atoms in group subset_H(H2O) group subset_H(H2O) id 3654 3655 3657 3658 3660 3661 3663 3664 3666 3667 2370 atoms in group subset_H(H2O) group subset_H(H2O) id 3669 3670 3672 3673 3675 3676 3678 3679 3681 3682 2380 atoms in group subset_H(H2O) group subset_H(H2O) id 3684 3685 3687 3688 3690 3691 3693 3694 3696 3697 2390 atoms in group subset_H(H2O) group subset_H(H2O) id 3699 3700 3702 3703 3705 3706 3708 3709 3711 3712 2400 atoms in group subset_H(H2O) group subset_H(H2O) id 3714 3715 3717 3718 3720 3721 3723 3724 3726 3727 2410 atoms in group subset_H(H2O) group subset_H(H2O) id 3729 3730 3732 3733 3735 3736 3738 3739 3741 3742 2420 atoms in group subset_H(H2O) group subset_H(H2O) id 3744 3745 3747 3748 3750 3751 3753 3754 3756 3757 2430 atoms in group subset_H(H2O) group subset_H(H2O) id 3759 3760 3762 3763 3765 3766 3768 3769 3771 3772 2440 atoms in group subset_H(H2O) group subset_H(H2O) id 3774 3775 3777 3778 3780 3781 3783 3784 3786 3787 2450 atoms in group subset_H(H2O) group subset_H(H2O) id 3789 3790 3792 3793 3795 3796 3798 3799 3801 3802 2460 atoms in group subset_H(H2O) group subset_H(H2O) id 3804 3805 3807 3808 3810 3811 3813 3814 3816 3817 2470 atoms in group subset_H(H2O) group subset_H(H2O) id 3819 3820 3822 3823 3825 3826 3828 3829 3831 3832 2480 atoms in group subset_H(H2O) group subset_H(H2O) id 3834 3835 3837 3838 3840 3841 3843 3844 3846 3847 2490 atoms in group subset_H(H2O) group subset_H(H2O) id 3849 3850 3852 3853 3855 3856 3858 3859 3861 3862 2500 atoms in group subset_H(H2O) group subset_H(H2O) id 3864 3865 3867 3868 3870 3871 3873 3874 3876 3877 2510 atoms in group subset_H(H2O) group subset_H(H2O) id 3879 3880 3882 3883 3885 3886 3888 3889 3891 3892 2520 atoms in group subset_H(H2O) group subset_H(H2O) id 3894 3895 3897 3898 3900 3901 3903 3904 3906 3907 2530 atoms in group subset_H(H2O) group subset_H(H2O) id 3909 3910 3912 3913 3915 3916 3918 3919 3921 3922 2540 atoms in group subset_H(H2O) group subset_H(H2O) id 3924 3925 3927 3928 3930 3931 3933 3934 3936 3937 2550 atoms in group subset_H(H2O) group subset_H(H2O) id 3939 3940 3942 3943 3945 3946 3948 3949 3951 3952 2560 atoms in group subset_H(H2O) group subset_H(H2O) id 3954 3955 3957 3958 3960 3961 3963 3964 3966 3967 2570 atoms in group subset_H(H2O) group subset_H(H2O) id 3969 3970 3972 3973 3975 3976 3978 3979 3981 3982 2580 atoms in group subset_H(H2O) group subset_H(H2O) id 3984 3985 3987 3988 3990 3991 3993 3994 3996 3997 2590 atoms in group subset_H(H2O) group subset_H(H2O) id 3999 4000 4002 4003 4005 4006 4008 4009 4011 4012 2600 atoms in group subset_H(H2O) group subset_H(H2O) id 4014 4015 4017 4018 4020 4021 4023 4024 4026 4027 2610 atoms in group subset_H(H2O) group subset_H(H2O) id 4029 4030 4032 4033 4035 4036 4038 4039 4041 4042 2620 atoms in group subset_H(H2O) group subset_H(H2O) id 4044 4045 4047 4048 4050 4051 4053 4054 4056 4057 2630 atoms in group subset_H(H2O) group subset_H(H2O) id 4059 4060 4062 4063 4065 4066 4068 4069 4071 4072 2640 atoms in group subset_H(H2O) group subset_H(H2O) id 4074 4075 4077 4078 4080 4081 4083 4084 4086 4087 2650 atoms in group subset_H(H2O) group subset_H(H2O) id 4089 4090 4092 4093 4095 4096 4098 4099 4101 4102 2660 atoms in group subset_H(H2O) group subset_H(H2O) id 4104 4105 4107 4108 4110 4111 4113 4114 4116 4117 2670 atoms in group subset_H(H2O) group subset_H(H2O) id 4119 4120 4122 4123 4125 4126 4128 4129 4131 4132 2680 atoms in group subset_H(H2O) group subset_H(H2O) id 4134 4135 4137 4138 4140 4141 4143 4144 4146 4147 2690 atoms in group subset_H(H2O) group subset_H(H2O) id 4149 4150 4152 4153 4155 4156 4158 4159 4161 4162 2700 atoms in group subset_H(H2O) group subset_H(H2O) id 4164 4165 4167 4168 4170 4171 4173 4174 4176 4177 2710 atoms in group subset_H(H2O) group subset_H(H2O) id 4179 4180 4182 4183 4185 4186 4188 4189 4191 4192 2720 atoms in group subset_H(H2O) group subset_H(H2O) id 4194 4195 4197 4198 4200 4201 4203 4204 4206 4207 2730 atoms in group subset_H(H2O) group subset_H(H2O) id 4209 4210 4212 4213 4215 4216 4218 4219 4221 4222 2740 atoms in group subset_H(H2O) group subset_H(H2O) id 4224 4225 4227 4228 4230 4231 4233 4234 4236 4237 2750 atoms in group subset_H(H2O) group subset_H(H2O) id 4239 4240 4242 4243 4245 4246 4248 4249 4251 4252 2760 atoms in group subset_H(H2O) group subset_H(H2O) id 4254 4255 4257 4258 4260 4261 4263 4264 4266 4267 2770 atoms in group subset_H(H2O) group subset_H(H2O) id 4269 4270 4272 4273 4275 4276 4278 4279 4281 4282 2780 atoms in group subset_H(H2O) group subset_H(H2O) id 4284 4285 4287 4288 4290 4291 4293 4294 4296 4297 2790 atoms in group subset_H(H2O) group subset_H(H2O) id 4299 4300 4302 4303 4305 4306 4308 4309 4311 4312 2800 atoms in group subset_H(H2O) group subset_H(H2O) id 4314 4315 4317 4318 4320 4321 4323 4324 4326 4327 2810 atoms in group subset_H(H2O) group subset_H(H2O) id 4329 4330 4332 4333 4335 4336 4338 4339 4341 4342 2820 atoms in group subset_H(H2O) group subset_H(H2O) id 4344 4345 4347 4348 4350 4351 4353 4354 4356 4357 2830 atoms in group subset_H(H2O) group subset_H(H2O) id 4359 4360 4362 4363 4365 4366 4368 4369 4371 4372 2840 atoms in group subset_H(H2O) group subset_H(H2O) id 4374 4375 4377 4378 4380 4381 4383 4384 4386 4387 2850 atoms in group subset_H(H2O) group subset_H(H2O) id 4389 4390 4392 4393 4395 4396 4398 4399 4401 4402 2860 atoms in group subset_H(H2O) group subset_H(H2O) id 4404 4405 4407 4408 4410 4411 4413 4414 4416 4417 2870 atoms in group subset_H(H2O) group subset_H(H2O) id 4419 4420 4422 4423 4425 4426 4428 4429 4431 4432 2880 atoms in group subset_H(H2O) group subset_H(H2O) id 4434 4435 4437 4438 4440 4441 4443 4444 4446 4447 2890 atoms in group subset_H(H2O) group subset_H(H2O) id 4449 4450 4452 4453 4455 4456 4458 4459 4461 4462 2900 atoms in group subset_H(H2O) group subset_H(H2O) id 4464 4465 4467 4468 4470 4471 4473 4474 4476 4477 2910 atoms in group subset_H(H2O) group subset_H(H2O) id 4479 4480 4482 4483 4485 4486 4488 4489 4491 4492 2920 atoms in group subset_H(H2O) group subset_H(H2O) id 4494 4495 4497 4498 4500 4501 4503 4504 4506 4507 2930 atoms in group subset_H(H2O) group subset_H(H2O) id 4509 4510 4512 4513 4515 4516 4518 4519 4521 4522 2940 atoms in group subset_H(H2O) group subset_H(H2O) id 4524 4525 4527 4528 4530 4531 4533 4534 4536 4537 2950 atoms in group subset_H(H2O) group subset_H(H2O) id 4539 4540 4542 4543 4545 4546 4548 4549 4551 4552 2960 atoms in group subset_H(H2O) group subset_H(H2O) id 4554 4555 4557 4558 4560 4561 4563 4564 4566 4567 2970 atoms in group subset_H(H2O) group subset_H(H2O) id 4569 4570 4572 4573 4575 4576 4578 4579 4581 4582 2980 atoms in group subset_H(H2O) group subset_H(H2O) id 4584 4585 4587 4588 4590 4591 4593 4594 4596 4597 2990 atoms in group subset_H(H2O) group subset_H(H2O) id 4599 4600 4602 4603 4605 4606 4608 4609 4611 4612 3000 atoms in group subset_H(H2O) group subset_H(H2O) id 4614 4615 4617 4618 4620 4621 4623 4624 4626 4627 3010 atoms in group subset_H(H2O) group subset_H(H2O) id 4629 4630 4632 4633 4635 4636 4638 4639 4641 4642 3020 atoms in group subset_H(H2O) group subset_H(H2O) id 4644 4645 4647 4648 4650 4651 4653 4654 4656 4657 3030 atoms in group subset_H(H2O) group subset_H(H2O) id 4659 4660 4662 4663 4665 4666 4668 4669 4671 4672 3040 atoms in group subset_H(H2O) group subset_H(H2O) id 4674 4675 4677 4678 4680 4681 4683 4684 4686 4687 3050 atoms in group subset_H(H2O) group subset_H(H2O) id 4689 4690 4692 4693 4695 4696 4698 4699 4701 4702 3060 atoms in group subset_H(H2O) group subset_H(H2O) id 4704 4705 4707 4708 4710 4711 4713 4714 4716 4717 3070 atoms in group subset_H(H2O) group subset_H(H2O) id 4719 4720 4722 4723 4725 4726 4728 4729 4731 4732 3080 atoms in group subset_H(H2O) group subset_H(H2O) id 4734 4735 4737 4738 4740 4741 4743 4744 4746 4747 3090 atoms in group subset_H(H2O) group subset_H(H2O) id 4749 4750 4752 4753 4755 4756 4758 4759 4761 4762 3100 atoms in group subset_H(H2O) group subset_H(H2O) id 4764 4765 4767 4768 4770 4771 4773 4774 4776 4777 3110 atoms in group subset_H(H2O) group subset_H(H2O) id 4779 4780 4782 4783 4785 4786 4788 4789 4791 4792 3120 atoms in group subset_H(H2O) group subset_H(H2O) id 4794 4795 4797 4798 4800 4801 4803 4804 4806 4807 3130 atoms in group subset_H(H2O) group subset_H(H2O) id 4809 4810 4812 4813 4815 4816 4818 4819 4821 4822 3140 atoms in group subset_H(H2O) group subset_H(H2O) id 4824 4825 4827 4828 4830 4831 4833 4834 4836 4837 3150 atoms in group subset_H(H2O) group subset_H(H2O) id 4839 4840 4842 4843 4845 4846 4848 4849 4851 4852 3160 atoms in group subset_H(H2O) group subset_H(H2O) id 4854 4855 4857 4858 4860 4861 4863 4864 4866 4867 3170 atoms in group subset_H(H2O) group subset_H(H2O) id 4869 4870 4872 4873 4875 4876 4878 4879 4881 4882 3180 atoms in group subset_H(H2O) group subset_H(H2O) id 4884 4885 4887 4888 4890 4891 4893 4894 4896 4897 3190 atoms in group subset_H(H2O) group subset_H(H2O) id 4899 4900 4902 4903 4905 4906 4908 4909 4911 4912 3200 atoms in group subset_H(H2O) group subset_H(H2O) id 4914 4915 4917 4918 4920 4921 4923 4924 4926 4927 3210 atoms in group subset_H(H2O) group subset_H(H2O) id 4929 4930 4932 4933 4935 4936 4938 4939 4941 4942 3220 atoms in group subset_H(H2O) group subset_H(H2O) id 4944 4945 4947 4948 4950 4951 4953 4954 4956 4957 3230 atoms in group subset_H(H2O) group subset_H(H2O) id 4959 4960 4962 4963 4965 4966 4968 4969 4971 4972 3240 atoms in group subset_H(H2O) group subset_H(H2O) id 4974 4975 4977 4978 4980 4981 4983 4984 4986 4987 3250 atoms in group subset_H(H2O) group subset_H(H2O) id 4989 4990 4992 4993 4995 4996 4998 4999 5001 5002 3260 atoms in group subset_H(H2O) group subset_H(H2O) id 5004 5005 5007 5008 5010 5011 5013 5014 5016 5017 3270 atoms in group subset_H(H2O) group subset_H(H2O) id 5019 5020 5022 5023 5025 5026 5028 5029 5031 5032 3280 atoms in group subset_H(H2O) group subset_H(H2O) id 5034 5035 5037 5038 5040 5041 5043 5044 5046 5047 3290 atoms in group subset_H(H2O) group subset_H(H2O) id 5049 5050 5052 5053 5055 5056 5058 5059 5061 5062 3300 atoms in group subset_H(H2O) group subset_H(H2O) id 5064 5065 5067 5068 5070 5071 5073 5074 5076 5077 3310 atoms in group subset_H(H2O) group subset_H(H2O) id 5079 5080 5082 5083 5085 5086 5088 5089 5091 5092 3320 atoms in group subset_H(H2O) group subset_H(H2O) id 5094 5095 5097 5098 5100 5101 5103 5104 5106 5107 3330 atoms in group subset_H(H2O) group subset_H(H2O) id 5109 5110 5112 5113 5115 5116 5118 5119 5121 5122 3340 atoms in group subset_H(H2O) group subset_H(H2O) id 5124 5125 5127 5128 5130 5131 5133 5134 5136 5137 3350 atoms in group subset_H(H2O) group subset_H(H2O) id 5139 5140 5142 5143 5145 5146 5148 5149 5151 5152 3360 atoms in group subset_H(H2O) group subset_H(H2O) id 5154 5155 5157 5158 5160 5161 5163 5164 5166 5167 3370 atoms in group subset_H(H2O) group subset_H(H2O) id 5169 5170 5172 5173 5175 5176 5178 5179 5181 5182 3380 atoms in group subset_H(H2O) group subset_H(H2O) id 5184 5185 5187 5188 5190 5191 5193 5194 5196 5197 3390 atoms in group subset_H(H2O) group subset_H(H2O) id 5199 5200 5202 5203 5205 5206 5208 5209 5211 5212 3400 atoms in group subset_H(H2O) group subset_H(H2O) id 5214 5215 5217 5218 5220 5221 5223 5224 5226 5227 3410 atoms in group subset_H(H2O) group subset_H(H2O) id 5229 5230 5232 5233 5235 5236 5238 5239 5241 5242 3420 atoms in group subset_H(H2O) group subset_H(H2O) id 5244 5245 5247 5248 5250 5251 5253 5254 5256 5257 3430 atoms in group subset_H(H2O) group subset_H(H2O) id 5259 5260 5262 5263 5265 5266 5268 5269 5271 5272 3440 atoms in group subset_H(H2O) group subset_H(H2O) id 5274 5275 5277 5278 5280 5281 5283 5284 5286 5287 3450 atoms in group subset_H(H2O) group subset_H(H2O) id 5289 5290 5292 5293 5295 5296 5298 5299 5301 5302 3460 atoms in group subset_H(H2O) group subset_H(H2O) id 5304 5305 5307 5308 5310 5311 5313 5314 5316 5317 3470 atoms in group subset_H(H2O) group subset_H(H2O) id 5319 5320 5322 5323 5325 5326 5328 5329 5331 5332 3480 atoms in group subset_H(H2O) group subset_H(H2O) id 5334 5335 5337 5338 5340 5341 5343 5344 5346 5347 3490 atoms in group subset_H(H2O) group subset_H(H2O) id 5349 5350 5352 5353 5355 5356 5358 5359 5361 5362 3500 atoms in group subset_H(H2O) group subset_H(H2O) id 5364 5365 5367 5368 5370 5371 5373 5374 5376 5377 3510 atoms in group subset_H(H2O) group subset_H(H2O) id 5379 5380 5382 5383 5385 5386 5388 5389 5391 5392 3520 atoms in group subset_H(H2O) group subset_H(H2O) id 5394 5395 5397 5398 5400 5401 5403 5404 5406 5407 3530 atoms in group subset_H(H2O) group subset_H(H2O) id 5409 5410 5412 5413 5415 5416 5418 5419 5421 5422 3540 atoms in group subset_H(H2O) group subset_H(H2O) id 5424 5425 5427 5428 5430 5431 5433 5434 5436 5437 3550 atoms in group subset_H(H2O) group subset_H(H2O) id 5439 5440 5442 5443 5445 5446 5448 5449 5451 5452 3560 atoms in group subset_H(H2O) group subset_H(H2O) id 5454 5455 5457 5458 5460 5461 5463 5464 5466 5467 3570 atoms in group subset_H(H2O) group subset_H(H2O) id 5469 5470 5472 5473 5475 5476 5478 5479 5481 5482 3580 atoms in group subset_H(H2O) group subset_H(H2O) id 5484 5485 5487 5488 5490 5491 5493 5494 5496 5497 3590 atoms in group subset_H(H2O) group subset_H(H2O) id 5499 5500 5502 5503 5505 5506 5508 5509 5511 5512 3600 atoms in group subset_H(H2O) group subset_H(H2O) id 5514 5515 5517 5518 5520 5521 5523 5524 5526 5527 3610 atoms in group subset_H(H2O) group subset_H(H2O) id 5529 5530 5532 5533 5535 5536 5538 5539 5541 5542 3620 atoms in group subset_H(H2O) group subset_H(H2O) id 5544 5545 5547 5548 5550 5551 5553 5554 5556 5557 3630 atoms in group subset_H(H2O) group subset_H(H2O) id 5559 5560 5562 5563 5565 5566 5568 5569 5571 5572 3640 atoms in group subset_H(H2O) group subset_H(H2O) id 5574 5575 5577 5578 5580 5581 5583 5584 5586 5587 3650 atoms in group subset_H(H2O) group subset_H(H2O) id 5589 5590 5592 5593 5595 5596 5598 5599 5601 5602 3660 atoms in group subset_H(H2O) group subset_H(H2O) id 5604 5605 5607 5608 5610 5611 5613 5614 5616 5617 3670 atoms in group subset_H(H2O) group subset_H(H2O) id 5619 5620 5622 5623 5625 5626 5628 5629 5631 5632 3680 atoms in group subset_H(H2O) group subset_H(H2O) id 5634 5635 5637 5638 5640 5641 5643 5644 5646 5647 3690 atoms in group subset_H(H2O) group subset_H(H2O) id 5649 5650 5652 5653 5655 5656 5658 5659 5661 5662 3700 atoms in group subset_H(H2O) group subset_H(H2O) id 5664 5665 5667 5668 5670 5671 5673 5674 5676 5677 3710 atoms in group subset_H(H2O) group subset_H(H2O) id 5679 5680 5682 5683 5685 5686 5688 5689 5691 5692 3720 atoms in group subset_H(H2O) group subset_H(H2O) id 5694 5695 5697 5698 5700 5701 5703 5704 5706 5707 3730 atoms in group subset_H(H2O) group subset_H(H2O) id 5709 5710 5712 5713 5715 5716 5718 5719 5721 5722 3740 atoms in group subset_H(H2O) group subset_H(H2O) id 5724 5725 5727 5728 5730 5731 5733 5734 5736 5737 3750 atoms in group subset_H(H2O) group subset_H(H2O) id 5739 5740 5742 5743 5745 5746 5748 5749 5751 5752 3760 atoms in group subset_H(H2O) group subset_H(H2O) id 5754 5755 5757 5758 5760 5761 5763 5764 5766 5767 3770 atoms in group subset_H(H2O) group subset_H(H2O) id 5769 5770 5772 5773 5775 5776 5778 5779 5781 5782 3780 atoms in group subset_H(H2O) group subset_H(H2O) id 5784 5785 5787 5788 5790 5791 5793 5794 5796 5797 3790 atoms in group subset_H(H2O) group subset_H(H2O) id 5799 5800 5802 5803 5805 5806 5808 5809 5811 5812 3800 atoms in group subset_H(H2O) group subset_H(H2O) id 5814 5815 5817 5818 5820 5821 5823 5824 5826 5827 3810 atoms in group subset_H(H2O) group subset_H(H2O) id 5829 5830 5832 5833 5835 5836 5838 5839 5841 5842 3820 atoms in group subset_H(H2O) group subset_H(H2O) id 5844 5845 5847 5848 5850 5851 5853 5854 5856 5857 3830 atoms in group subset_H(H2O) group subset_H(H2O) id 5859 5860 5862 5863 5865 5866 5868 5869 5871 5872 3840 atoms in group subset_H(H2O) group subset_H(H2O) id 5874 5875 5877 5878 5880 5881 5883 5884 5886 5887 3850 atoms in group subset_H(H2O) group subset_H(H2O) id 5889 5890 5892 5893 5895 5896 5898 5899 5901 5902 3860 atoms in group subset_H(H2O) group subset_H(H2O) id 5904 5905 5907 5908 5910 5911 5913 5914 5916 5917 3870 atoms in group subset_H(H2O) group subset_H(H2O) id 5919 5920 5922 5923 5925 5926 5928 5929 5931 5932 3880 atoms in group subset_H(H2O) group subset_H(H2O) id 5934 5935 5937 5938 5940 5941 5943 5944 5946 5947 3890 atoms in group subset_H(H2O) group subset_H(H2O) id 5949 5950 5952 5953 5955 5956 5958 5959 5961 5962 3900 atoms in group subset_H(H2O) group subset_H(H2O) id 5964 5965 5967 5968 5970 5971 5973 5974 5976 5977 3910 atoms in group subset_H(H2O) group subset_H(H2O) id 5979 5980 5982 5983 5985 5986 5988 5989 5991 5992 3920 atoms in group subset_H(H2O) group subset_H(H2O) id 5994 5995 5997 5998 6000 6001 6003 6004 6006 6007 3930 atoms in group subset_H(H2O) group subset_H(H2O) id 6009 6010 6012 6013 6015 6016 6018 6019 6021 6022 3940 atoms in group subset_H(H2O) group subset_H(H2O) id 6024 6025 6027 6028 6030 6031 6033 6034 6036 6037 3950 atoms in group subset_H(H2O) group subset_H(H2O) id 6039 6040 6042 6043 6045 6046 6048 6049 6051 6052 3960 atoms in group subset_H(H2O) group subset_H(H2O) id 6054 6055 6057 6058 6060 6061 6063 6064 6066 6067 3970 atoms in group subset_H(H2O) group subset_H(H2O) id 6069 6070 6072 6073 6075 6076 6078 6079 6081 6082 3980 atoms in group subset_H(H2O) group subset_H(H2O) id 6084 6085 6087 6088 6090 6091 6093 6094 6096 6097 3990 atoms in group subset_H(H2O) group subset_H(H2O) id 6099 6100 6102 6103 6105 6106 6108 6109 6111 6112 4000 atoms in group subset_H(H2O) group subset_H(H2O) id 6114 6115 6117 6118 6120 6121 6123 6124 6126 6127 4010 atoms in group subset_H(H2O) group subset_H(H2O) id 6129 6130 6132 6133 6135 6136 6138 6139 6141 6142 4020 atoms in group subset_H(H2O) group subset_H(H2O) id 6144 6145 6147 6148 6150 6151 6153 6154 6156 6157 4030 atoms in group subset_H(H2O) group subset_H(H2O) id 6159 6160 6162 6163 6165 6166 6168 6169 6171 6172 4040 atoms in group subset_H(H2O) group subset_H(H2O) id 6174 6175 6177 6178 6180 6181 6183 6184 6186 6187 4050 atoms in group subset_H(H2O) group subset_H(H2O) id 6189 6190 6192 6193 6195 6196 6198 6199 6201 6202 4060 atoms in group subset_H(H2O) group subset_H(H2O) id 6204 6205 6207 6208 6210 6211 6213 6214 6216 6217 4070 atoms in group subset_H(H2O) group subset_H(H2O) id 6219 6220 6222 6223 6225 6226 6228 6229 6231 6232 4080 atoms in group subset_H(H2O) group subset_H(H2O) id 6234 6235 6237 6238 6240 6241 6243 6244 6246 6247 4090 atoms in group subset_H(H2O) group subset_H(H2O) id 6249 6250 6252 6253 6255 6256 6258 6259 6261 6262 4100 atoms in group subset_H(H2O) group subset_H(H2O) id 6264 6265 6267 6268 6270 6271 6273 6274 6276 6277 4110 atoms in group subset_H(H2O) group subset_H(H2O) id 6279 6280 6282 6283 6285 6286 6288 6289 6291 6292 4120 atoms in group subset_H(H2O) group subset_H(H2O) id 6294 6295 6297 6298 6300 6301 6303 6304 6306 6307 4130 atoms in group subset_H(H2O) group subset_H(H2O) id 6309 6310 6312 6313 6315 6316 6318 6319 6321 6322 4140 atoms in group subset_H(H2O) group subset_H(H2O) id 6324 6325 6327 6328 4144 atoms in group subset_H(H2O) group subset_O(SO4) id 6330 6331 6332 6333 6335 6336 6337 6338 6340 6341 10 atoms in group subset_O(SO4) group subset_O(SO4) id 6342 6343 6345 6346 6347 6348 6350 6351 6352 6353 20 atoms in group subset_O(SO4) group subset_O(SO4) id 6355 6356 6357 6358 6360 6361 6362 6363 6365 6366 30 atoms in group subset_O(SO4) group subset_O(SO4) id 6367 6368 6370 6371 6372 6373 6375 6376 6377 6378 40 atoms in group subset_O(SO4) group subset_O(SO4) id 6380 6381 6382 6383 6385 6386 6387 6388 6390 6391 50 atoms in group subset_O(SO4) group subset_O(SO4) id 6392 6393 6395 6396 6397 6398 6400 6401 6402 6403 60 atoms in group subset_O(SO4) group subset_O(SO4) id 6405 6406 6407 6408 6410 6411 6412 6413 6415 6416 70 atoms in group subset_O(SO4) group subset_O(SO4) id 6417 6418 6420 6421 6422 6423 6425 6426 6427 6428 80 atoms in group subset_O(SO4) group subset_O(SO4) id 6430 6431 6432 6433 6435 6436 6437 6438 6440 6441 90 atoms in group subset_O(SO4) group subset_O(SO4) id 6442 6443 6445 6446 6447 6448 6450 6451 6452 6453 100 atoms in group subset_O(SO4) group subset_O(SO4) id 6455 6456 6457 6458 6460 6461 6462 6463 6465 6466 110 atoms in group subset_O(SO4) group subset_O(SO4) id 6467 6468 6470 6471 6472 6473 6475 6476 6477 6478 120 atoms in group subset_O(SO4) group subset_O(SO4) id 6480 6481 6482 6483 6485 6486 6487 6488 6490 6491 130 atoms in group subset_O(SO4) group subset_O(SO4) id 6492 6493 6495 6496 6497 6498 6500 6501 6502 6503 140 atoms in group subset_O(SO4) group subset_O(SO4) id 6505 6506 6507 6508 6510 6511 6512 6513 6515 6516 150 atoms in group subset_O(SO4) group subset_O(SO4) id 6517 6518 6520 6521 6522 6523 6525 6526 6527 6528 160 atoms in group subset_O(SO4) group subset_O(SO4) id 6530 6531 6532 6533 6535 6536 6537 6538 6540 6541 170 atoms in group subset_O(SO4) group subset_O(SO4) id 6542 6543 6545 6546 6547 6548 6550 6551 6552 6553 180 atoms in group subset_O(SO4) group subset_O(SO4) id 6555 6556 6557 6558 6560 6561 6562 6563 6565 6566 190 atoms in group subset_O(SO4) group subset_O(SO4) id 6567 6568 6570 6571 6572 6573 6575 6576 6577 6578 200 atoms in group subset_O(SO4) group subset_O(SO4) id 6580 6581 6582 6583 6585 6586 6587 6588 6590 6591 210 atoms in group subset_O(SO4) group subset_O(SO4) id 6592 6593 6595 6596 6597 6598 6600 6601 6602 6603 220 atoms in group subset_O(SO4) group subset_O(SO4) id 6605 6606 6607 6608 224 atoms in group subset_O(SO4) group subset_S(SO4) id 6329 6334 6339 6344 6349 6354 6359 6364 6369 6374 10 atoms in group subset_S(SO4) group subset_S(SO4) id 6379 6384 6389 6394 6399 6404 6409 6414 6419 6424 20 atoms in group subset_S(SO4) group subset_S(SO4) id 6429 6434 6439 6444 6449 6454 6459 6464 6469 6474 30 atoms in group subset_S(SO4) group subset_S(SO4) id 6479 6484 6489 6494 6499 6504 6509 6514 6519 6524 40 atoms in group subset_S(SO4) group subset_S(SO4) id 6529 6534 6539 6544 6549 6554 6559 6564 6569 6574 50 atoms in group subset_S(SO4) group subset_S(SO4) id 6579 6584 6589 6594 6599 6604 56 atoms in group subset_S(SO4) log 2.2_Minimization.out