LAMMPS (7 Jan 2022)
using 1 OpenMP thread(s) per MPI task
log 2.1_Initialize.out
#-------------------------------------------------------------------------------
# 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 (32.7352 32.7352 122.6)
2 by 2 by 8 MPI processor grid
reading atoms ...
10468 atoms
scanning bonds ...
1 = max bonds/atom
scanning angles ...
6 = max angles/atom
scanning impropers ...
4 = max impropers/atom
reading bonds ...
5748 bonds
reading angles ...
2998 angles
reading impropers ...
124 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 = 0.045 seconds
include parameters.dat
bond_coeff 1 1.5325 277.56 -433.25 2922.8 # o1S- s4o-
bond_coeff 2 0.97 563.28 -1428.2 1902.1 # h* o*
angle_coeff 1 109.47 87.637 -98.528 174.89 # o1S- s4o- o1S-
angle_coeff 2 103.7 49.84 -11.6 -8 # h* o* h*
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 130.45 1.5325 1.5325 # o1S- s4o- o1S-
angle_coeff 2 bb -9.5 0.97 0.97 # h* o* h*
angle_coeff 1 ba 0.0 0.0 1.5325 1.5325 # o1S- s4o- o1S-
angle_coeff 2 ba 22.35 22.35 0.97 0.97 # h* o* h*
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 0.05899 5.1728 # Cl -
pair_coeff 2 2 0 1.098 # hw -
pair_coeff 3 3 0.4691 3.292 # K+ -
pair_coeff 4 4 0.3727 1.635 # Li+ -
pair_coeff 5 5 0.2951 2.3959 # mg+ -
pair_coeff 6 6 0.3828 2.494 # Na+ -
pair_coeff 7 7 0.148 3.7824 # o* -
pair_coeff 8 8 0.1436 3.6173 # o1S- -
pair_coeff 9 9 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
10468 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_Layer2 id 1 2 3 4 5 6 7 8 9 10
10 atoms in group subset_Layer2
group subset_Layer2 id 11 12 13 14 15 16 17 18 19 20
20 atoms in group subset_Layer2
group subset_Layer2 id 21 22 23 24 25 26 27 28 29 30
30 atoms in group subset_Layer2
group subset_Layer2 id 31 32 33 34 35 36 37 38 39 40
40 atoms in group subset_Layer2
group subset_Layer2 id 41 42 43 44 45 46 47 48 49 50
50 atoms in group subset_Layer2
group subset_Layer2 id 51 52 53 54 55 56 57 58 59 60
60 atoms in group subset_Layer2
group subset_Layer2 id 61 62 63 64 65 66 67 68 69 70
70 atoms in group subset_Layer2
group subset_Layer2 id 71 72 73 74 75 76 77 78 79 80
80 atoms in group subset_Layer2
group subset_Layer2 id 81 82 83 84 85 86 87 88 89 90
90 atoms in group subset_Layer2
group subset_Layer2 id 91 92 93 94 95 96 97 98 99 100
100 atoms in group subset_Layer2
group subset_Layer2 id 101 102 103 104 105 106 107 108 109 110
110 atoms in group subset_Layer2
group subset_Layer2 id 111 112 113 114 115 116 117 118 119 120
120 atoms in group subset_Layer2
group subset_Layer2 id 121 122 123 124 125 126 127 128 129 130
130 atoms in group subset_Layer2
group subset_Layer2 id 131 132 133 134 135 136 137 138 139 140
140 atoms in group subset_Layer2
group subset_Layer2 id 141 142 143 144 145 146 147 148 149 150
150 atoms in group subset_Layer2
group subset_Layer2 id 151 152 153 154 155 156 157 158 159 160
160 atoms in group subset_Layer2
group subset_Layer2 id 161 162 163 164 165 166 167 168 169 170
170 atoms in group subset_Layer2
group subset_Layer2 id 171 172 173 174 175 176 177 178 179 180
180 atoms in group subset_Layer2
group subset_Layer2 id 181 182 183 184 185 186 187 188 189 190
190 atoms in group subset_Layer2
group subset_Layer2 id 191 192 193 194 195 196 197 198 199 200
200 atoms in group subset_Layer2
group subset_Layer2 id 201 202 203 204 205 206 207 208 209 210
210 atoms in group subset_Layer2
group subset_Layer2 id 211 212 213 214 215 216 217 218 219 220
220 atoms in group subset_Layer2
group subset_Layer2 id 221 222 223 224 225 226 227 228 229 230
230 atoms in group subset_Layer2
group subset_Layer2 id 231 232 233 234 235 236 237 238 239 240
240 atoms in group subset_Layer2
group subset_Layer2 id 241 242 243 244 245 246 247 248 249 250
250 atoms in group subset_Layer2
group subset_Layer2 id 251 252 253 254 255 256 257 258 259 260
260 atoms in group subset_Layer2
group subset_Layer2 id 261 262 263 264 265 266 267 268 269 270
270 atoms in group subset_Layer2
group subset_Layer2 id 271 272 273 274 275 276 277 278 279 280
280 atoms in group subset_Layer2
group subset_Layer2 id 281 282 283 284 285 286 287 288 289 290
290 atoms in group subset_Layer2
group subset_Layer2 id 291 292 293 294 295 296 297 298 299 300
300 atoms in group subset_Layer2
group subset_Layer2 id 301 302 303 304 305 306 307 308 309 310
310 atoms in group subset_Layer2
group subset_Layer2 id 311 312 313 314 315 316 317 318 319 320
320 atoms in group subset_Layer2
group subset_Layer2 id 321 322 323 324 325 326 327 328 329 330
330 atoms in group subset_Layer2
group subset_Layer2 id 331 332 333 334 335 336 337 338 339 340
340 atoms in group subset_Layer2
group subset_Layer2 id 341 342 343 344 345 346 347 348 349 350
350 atoms in group subset_Layer2
group subset_Layer2 id 351 352 353 354 355 356 357 358 359 360
360 atoms in group subset_Layer2
group subset_Layer2 id 361 362 363 364 365 366 367 368 369 370
370 atoms in group subset_Layer2
group subset_Layer2 id 371 372 373 374 375 376 377 378 379 380
380 atoms in group subset_Layer2
group subset_Layer2 id 381 382 383 384 385 386 387 388 389 390
390 atoms in group subset_Layer2
group subset_Layer2 id 391 392 393 394 395 396 397 398 399 400
400 atoms in group subset_Layer2
group subset_Layer2 id 401 402 403 404 405 406 407 408 409 410
410 atoms in group subset_Layer2
group subset_Layer2 id 411 412 413 414 415 416 417 418 419 420
420 atoms in group subset_Layer2
group subset_Layer2 id 421 422 423 424 425 426 427 428 429 430
430 atoms in group subset_Layer2
group subset_Layer2 id 431 432 433 434 435 436 437 438 439 440
440 atoms in group subset_Layer2
group subset_Layer2 id 441 442 443 444 445 446 447 448 449 450
450 atoms in group subset_Layer2
group subset_Layer2 id 451 452 453 454 455 456 457 458 459 460
460 atoms in group subset_Layer2
group subset_Layer2 id 461 462 463 464 465 466 467 468 469 470
470 atoms in group subset_Layer2
group subset_Layer2 id 471 472 473 474 475 476 477 478 479 480
480 atoms in group subset_Layer2
group subset_Layer2 id 481 482 483 484 485 486 487 488 489 490
490 atoms in group subset_Layer2
group subset_Layer2 id 491 492 493 494 495 496 497 498 499 500
500 atoms in group subset_Layer2
group subset_Layer2 id 501 502 503 504 505 506 507 508 509 510
510 atoms in group subset_Layer2
group subset_Layer2 id 511 512 513 514 515 516 517 518 519 520
520 atoms in group subset_Layer2
group subset_Layer2 id 521 522 523 524 525 526 527 528 529 530
530 atoms in group subset_Layer2
group subset_Layer2 id 531 532 533 534 535 536 537 538 539 540
540 atoms in group subset_Layer2
group subset_Layer2 id 541 542 543 544 545 546 547 548 549 550
550 atoms in group subset_Layer2
group subset_Layer2 id 551 552 553 554 555 556 557 558 559 560
560 atoms in group subset_Layer2
group subset_Layer2 id 561 562 563 564 565 566 567 568 569 570
570 atoms in group subset_Layer2
group subset_Layer2 id 571 572 573 574 575 576 577 578 579 580
580 atoms in group subset_Layer2
group subset_Layer2 id 581 582 583 584 585 586 587 588 589 590
590 atoms in group subset_Layer2
group subset_Layer2 id 591 592 593 594 595 596 597 598 599 600
600 atoms in group subset_Layer2
group subset_Layer2 id 601 602 603 604 605 606 607 608 609 610
610 atoms in group subset_Layer2
group subset_Layer2 id 611 612 613 614 615 616 617 618 619 620
620 atoms in group subset_Layer2
group subset_Layer2 id 621 622 623 624 625 626 627 628 629 630
630 atoms in group subset_Layer2
group subset_Layer2 id 631 632 633 634 635 636 637 638 639 640
640 atoms in group subset_Layer2
group subset_Layer2 id 641 642 643 644 645 646 647 648 649 650
650 atoms in group subset_Layer2
group subset_Layer2 id 651 652 653 654 655 656 657 658 659 660
660 atoms in group subset_Layer2
group subset_Layer2 id 661 662 663 664 665 666 667 668 669 670
670 atoms in group subset_Layer2
group subset_Layer2 id 671 672 673 674 675 676 677 678 679 680
680 atoms in group subset_Layer2
group subset_Layer2 id 681 682 683 684 685 686 687 688 689 690
690 atoms in group subset_Layer2
group subset_Layer2 id 691 692 693 694 695 696 697 698 699 700
700 atoms in group subset_Layer2
group subset_Layer2 id 701 702 703 704 705 706 707 708 709 710
710 atoms in group subset_Layer2
group subset_Layer2 id 711 712 713 714 715 716 717 718 719 720
720 atoms in group subset_Layer2
group subset_Layer2 id 721 722 723 724 725 726 727 728 729 730
730 atoms in group subset_Layer2
group subset_Layer2 id 731 732 733 734 735 736 737 738 739 740
740 atoms in group subset_Layer2
group subset_Layer2 id 741 742 743 744 745 746 747 748 749 750
750 atoms in group subset_Layer2
group subset_Layer2 id 751 752 753 754 755 756 757 758 759 760
760 atoms in group subset_Layer2
group subset_Layer2 id 761 762 763 764 765 766 767 768 769 770
770 atoms in group subset_Layer2
group subset_Layer2 id 771 772 773 774 775 776 777 778 779 780
780 atoms in group subset_Layer2
group subset_Layer2 id 781 782 783 784 785 786 787 788 789 790
790 atoms in group subset_Layer2
group subset_Layer2 id 791 792 793 794 795 796 797 798 799 800
800 atoms in group subset_Layer2
group subset_Layer2 id 801 802 803 804 805 806 807 808 809 810
810 atoms in group subset_Layer2
group subset_Layer2 id 811 812 813 814 815 816 817 818 819 820
820 atoms in group subset_Layer2
group subset_Layer2 id 821 822 823 824 825 826 827 828 829 830
830 atoms in group subset_Layer2
group subset_Layer2 id 831 832 833 834 835 836 837 838 839 840
840 atoms in group subset_Layer2
group subset_Layer2 id 841 842 843 844 845 846 847 848 849 850
850 atoms in group subset_Layer2
group subset_Layer2 id 851 852 853 854 855 856 857 858 859 860
860 atoms in group subset_Layer2
group subset_Layer2 id 861 862 863 864 865 866 867 868 869 870
870 atoms in group subset_Layer2
group subset_Layer2 id 871 872 873 874 875 876 877 878 879 880
880 atoms in group subset_Layer2
group subset_Layer2 id 881 882 883 884 885 886 887 888 889 890
890 atoms in group subset_Layer2
group subset_Layer2 id 891 892 893 894 895 896 897 898 899 900
900 atoms in group subset_Layer2
group subset_Layer2 id 901 902 903 904 905 906 907 908 909 910
910 atoms in group subset_Layer2
group subset_Layer2 id 911 912 913 914 915 916 917 918 919 920
920 atoms in group subset_Layer2
group subset_Layer2 id 921 922 923 924 925 926 927 928 929 930
930 atoms in group subset_Layer2
group subset_Layer2 id 931 932 933 934 935 936 937 938 939 940
940 atoms in group subset_Layer2
group subset_Layer2 id 941 942 943 944 945 946 947 948 949 950
950 atoms in group subset_Layer2
group subset_Layer2 id 951 952 953 954 955 956 957 958 959 960
960 atoms in group subset_Layer2
group subset_Layer2 id 961 962 963 964 965 966 967 968 969 970
970 atoms in group subset_Layer2
group subset_Layer2 id 971 972 973 974 975 976 977 978 979 980
980 atoms in group subset_Layer2
group subset_Layer2 id 981 982 983 984 985 986 987 988 989 990
990 atoms in group subset_Layer2
group subset_Layer2 id 991 992 993 994 995 996 997 998 999 1000
1000 atoms in group subset_Layer2
group subset_Layer2 id 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010
1010 atoms in group subset_Layer2
group subset_Layer2 id 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020
1020 atoms in group subset_Layer2
group subset_Layer2 id 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030
1030 atoms in group subset_Layer2
group subset_Layer2 id 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040
1040 atoms in group subset_Layer2
group subset_Layer2 id 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050
1050 atoms in group subset_Layer2
group subset_Layer2 id 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060
1060 atoms in group subset_Layer2
group subset_Layer2 id 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070
1070 atoms in group subset_Layer2
group subset_Layer2 id 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080
1080 atoms in group subset_Layer2
group subset_Layer2 id 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090
1090 atoms in group subset_Layer2
group subset_Layer2 id 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100
1100 atoms in group subset_Layer2
group subset_Layer2 id 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110
1110 atoms in group subset_Layer2
group subset_Layer2 id 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120
1120 atoms in group subset_Layer2
group subset_Layer2 id 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130
1130 atoms in group subset_Layer2
group subset_Layer2 id 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140
1140 atoms in group subset_Layer2
group subset_Layer2 id 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150
1150 atoms in group subset_Layer2
group subset_Layer2 id 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160
1160 atoms in group subset_Layer2
group subset_Layer2 id 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170
1170 atoms in group subset_Layer2
group subset_Layer2 id 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180
1180 atoms in group subset_Layer2
group subset_Layer2 id 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190
1190 atoms in group subset_Layer2
group subset_Layer2 id 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200
1200 atoms in group subset_Layer2
group subset_Layer2 id 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210
1210 atoms in group subset_Layer2
group subset_Layer2 id 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220
1220 atoms in group subset_Layer2
group subset_Layer2 id 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230
1230 atoms in group subset_Layer2
group subset_Layer2 id 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240
1240 atoms in group subset_Layer2
group subset_Layer2 id 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250
1250 atoms in group subset_Layer2
group subset_Layer2 id 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260
1260 atoms in group subset_Layer2
group subset_Layer2 id 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270
1270 atoms in group subset_Layer2
group subset_Layer2 id 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280
1280 atoms in group subset_Layer2
group subset_Li_1 id 1281 1282 1283 1284 1285 1286 1287
7 atoms in group subset_Li_1
group subset_Na_1 id 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297
10 atoms in group subset_Na_1
group subset_Na_1 id 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307
20 atoms in group subset_Na_1
group subset_Na_1 id 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317
30 atoms in group subset_Na_1
group subset_Na_1 id 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327
40 atoms in group subset_Na_1
group subset_Na_1 id 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337
50 atoms in group subset_Na_1
group subset_Na_1 id 1338 1339 1340 1341 1342 1343
56 atoms in group subset_Na_1
group subset_K_1 id 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353
10 atoms in group subset_K_1
group subset_K_1 id 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363
20 atoms in group subset_K_1
group subset_K_1 id 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373
30 atoms in group subset_K_1
group subset_K_1 id 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383
40 atoms in group subset_K_1
group subset_Mg_1 id 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393
10 atoms in group subset_Mg_1
group subset_Mg_1 id 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403
20 atoms in group subset_Mg_1
group subset_Mg_1 id 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413
30 atoms in group subset_Mg_1
group subset_Mg_1 id 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423
40 atoms in group subset_Mg_1
group subset_Mg_1 id 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433
50 atoms in group subset_Mg_1
group subset_Mg_1 id 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443
60 atoms in group subset_Mg_1
group subset_Mg_1 id 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453
70 atoms in group subset_Mg_1
group subset_Mg_1 id 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463
80 atoms in group subset_Mg_1
group subset_Mg_1 id 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473
90 atoms in group subset_Mg_1
group subset_Mg_1 id 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483
100 atoms in group subset_Mg_1
group subset_Mg_1 id 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493
110 atoms in group subset_Mg_1
group subset_Mg_1 id 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503
120 atoms in group subset_Mg_1
group subset_Mg_1 id 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513
130 atoms in group subset_Mg_1
group subset_Mg_1 id 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523
140 atoms in group subset_Mg_1
group subset_Mg_1 id 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533
150 atoms in group subset_Mg_1
group subset_Mg_1 id 1534
151 atoms in group subset_Mg_1
group subset_Cl_1 id 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544
10 atoms in group subset_Cl_1
group subset_Cl_1 id 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554
20 atoms in group subset_Cl_1
group subset_Cl_1 id 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564
30 atoms in group subset_Cl_1
group subset_Cl_1 id 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574
40 atoms in group subset_Cl_1
group subset_Cl_1 id 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584
50 atoms in group subset_Cl_1
group subset_Cl_1 id 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594
60 atoms in group subset_Cl_1
group subset_Cl_1 id 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604
70 atoms in group subset_Cl_1
group subset_Cl_1 id 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614
80 atoms in group subset_Cl_1
group subset_Cl_1 id 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624
90 atoms in group subset_Cl_1
group subset_Cl_1 id 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634
100 atoms in group subset_Cl_1
group subset_Cl_1 id 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644
110 atoms in group subset_Cl_1
group subset_Cl_1 id 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654
120 atoms in group subset_Cl_1
group subset_Cl_1 id 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664
130 atoms in group subset_Cl_1
group subset_Cl_1 id 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674
140 atoms in group subset_Cl_1
group subset_Cl_1 id 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684
150 atoms in group subset_Cl_1
group subset_Cl_1 id 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694
160 atoms in group subset_Cl_1
group subset_Cl_1 id 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704
170 atoms in group subset_Cl_1
group subset_Cl_1 id 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714
180 atoms in group subset_Cl_1
group subset_Cl_1 id 1715 1716 1717 1718 1719 1720 1721 1722 1723 1724
190 atoms in group subset_Cl_1
group subset_Cl_1 id 1725 1726 1727 1728 1729 1730 1731 1732 1733 1734
200 atoms in group subset_Cl_1
group subset_Cl_1 id 1735 1736 1737 1738 1739 1740 1741 1742 1743 1744
210 atoms in group subset_Cl_1
group subset_Cl_1 id 1745 1746 1747 1748 1749 1750 1751 1752 1753 1754
220 atoms in group subset_Cl_1
group subset_Cl_1 id 1755 1756 1757 1758 1759 1760 1761 1762 1763 1764
230 atoms in group subset_Cl_1
group subset_Cl_1 id 1765 1766 1767 1768 1769 1770 1771 1772 1773 1774
240 atoms in group subset_Cl_1
group subset_Cl_1 id 1775 1776 1777 1778 1779 1780 1781 1782 1783 1784
250 atoms in group subset_Cl_1
group subset_Cl_1 id 1785 1786 1787 1788 1789 1790 1791 1792 1793 1794
260 atoms in group subset_Cl_1
group subset_Cl_1 id 1795 1796 1797 1798 1799 1800 1801 1802 1803 1804
270 atoms in group subset_Cl_1
group subset_Cl_1 id 1805 1806 1807 1808 1809 1810 1811 1812 1813 1814
280 atoms in group subset_Cl_1
group subset_Cl_1 id 1815 1816 1817 1818 1819 1820 1821 1822 1823 1824
290 atoms in group subset_Cl_1
group subset_Cl_1 id 1825 1826 1827 1828 1829 1830 1831 1832 1833 1834
300 atoms in group subset_Cl_1
group subset_Cl_1 id 1835 1836 1837 1838 1839 1840 1841 1842 1843 1844
310 atoms in group subset_Cl_1
group subset_Cl_1 id 1845 1846 1847 1848 1849 1850 1851 1852 1853 1854
320 atoms in group subset_Cl_1
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330 atoms in group subset_Cl_1
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340 atoms in group subset_Cl_1
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343 atoms in group subset_Cl_1
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10 atoms in group subset_O(SO4)_1
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20 atoms in group subset_O(SO4)_1
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30 atoms in group subset_O(SO4)_1
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40 atoms in group subset_O(SO4)_1
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50 atoms in group subset_O(SO4)_1
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60 atoms in group subset_O(SO4)_1
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70 atoms in group subset_O(SO4)_1
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80 atoms in group subset_O(SO4)_1
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90 atoms in group subset_O(SO4)_1
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100 atoms in group subset_O(SO4)_1
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110 atoms in group subset_O(SO4)_1
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120 atoms in group subset_O(SO4)_1
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124 atoms in group subset_O(SO4)_1
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10 atoms in group subset_S(SO4)_1
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20 atoms in group subset_S(SO4)_1
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30 atoms in group subset_S(SO4)_1
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31 atoms in group subset_S(SO4)_1
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10 atoms in group subset_O(H2O)_1
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20 atoms in group subset_O(H2O)_1
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30 atoms in group subset_O(H2O)_1
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40 atoms in group subset_O(H2O)_1
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50 atoms in group subset_O(H2O)_1
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60 atoms in group subset_O(H2O)_1
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70 atoms in group subset_O(H2O)_1
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80 atoms in group subset_O(H2O)_1
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90 atoms in group subset_O(H2O)_1
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100 atoms in group subset_O(H2O)_1
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110 atoms in group subset_O(H2O)_1
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120 atoms in group subset_O(H2O)_1
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130 atoms in group subset_O(H2O)_1
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140 atoms in group subset_O(H2O)_1
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150 atoms in group subset_O(H2O)_1
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160 atoms in group subset_O(H2O)_1
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170 atoms in group subset_O(H2O)_1
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180 atoms in group subset_O(H2O)_1
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190 atoms in group subset_O(H2O)_1
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200 atoms in group subset_O(H2O)_1
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210 atoms in group subset_O(H2O)_1
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220 atoms in group subset_O(H2O)_1
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230 atoms in group subset_O(H2O)_1
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240 atoms in group subset_O(H2O)_1
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250 atoms in group subset_O(H2O)_1
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260 atoms in group subset_O(H2O)_1
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270 atoms in group subset_O(H2O)_1
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280 atoms in group subset_O(H2O)_1
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290 atoms in group subset_O(H2O)_1
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300 atoms in group subset_O(H2O)_1
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310 atoms in group subset_O(H2O)_1
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320 atoms in group subset_O(H2O)_1
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330 atoms in group subset_O(H2O)_1
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340 atoms in group subset_O(H2O)_1
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350 atoms in group subset_O(H2O)_1
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360 atoms in group subset_O(H2O)_1
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370 atoms in group subset_O(H2O)_1
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380 atoms in group subset_O(H2O)_1
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390 atoms in group subset_O(H2O)_1
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400 atoms in group subset_O(H2O)_1
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410 atoms in group subset_O(H2O)_1
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420 atoms in group subset_O(H2O)_1
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430 atoms in group subset_O(H2O)_1
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440 atoms in group subset_O(H2O)_1
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450 atoms in group subset_O(H2O)_1
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460 atoms in group subset_O(H2O)_1
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470 atoms in group subset_O(H2O)_1
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480 atoms in group subset_O(H2O)_1
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490 atoms in group subset_O(H2O)_1
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500 atoms in group subset_O(H2O)_1
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510 atoms in group subset_O(H2O)_1
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530 atoms in group subset_O(H2O)_1
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540 atoms in group subset_O(H2O)_1
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550 atoms in group subset_O(H2O)_1
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560 atoms in group subset_O(H2O)_1
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570 atoms in group subset_O(H2O)_1
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580 atoms in group subset_O(H2O)_1
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590 atoms in group subset_O(H2O)_1
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600 atoms in group subset_O(H2O)_1
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610 atoms in group subset_O(H2O)_1
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620 atoms in group subset_O(H2O)_1
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630 atoms in group subset_O(H2O)_1
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640 atoms in group subset_O(H2O)_1
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650 atoms in group subset_O(H2O)_1
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660 atoms in group subset_O(H2O)_1
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670 atoms in group subset_O(H2O)_1
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680 atoms in group subset_O(H2O)_1
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690 atoms in group subset_O(H2O)_1
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700 atoms in group subset_O(H2O)_1
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710 atoms in group subset_O(H2O)_1
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720 atoms in group subset_O(H2O)_1
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730 atoms in group subset_O(H2O)_1
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740 atoms in group subset_O(H2O)_1
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750 atoms in group subset_O(H2O)_1
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760 atoms in group subset_O(H2O)_1
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770 atoms in group subset_O(H2O)_1
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780 atoms in group subset_O(H2O)_1
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790 atoms in group subset_O(H2O)_1
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800 atoms in group subset_O(H2O)_1
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810 atoms in group subset_O(H2O)_1
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820 atoms in group subset_O(H2O)_1
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830 atoms in group subset_O(H2O)_1
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840 atoms in group subset_O(H2O)_1
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850 atoms in group subset_O(H2O)_1
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860 atoms in group subset_O(H2O)_1
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870 atoms in group subset_O(H2O)_1
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880 atoms in group subset_O(H2O)_1
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890 atoms in group subset_O(H2O)_1
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900 atoms in group subset_O(H2O)_1
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910 atoms in group subset_O(H2O)_1
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920 atoms in group subset_O(H2O)_1
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940 atoms in group subset_O(H2O)_1
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950 atoms in group subset_O(H2O)_1
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960 atoms in group subset_O(H2O)_1
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970 atoms in group subset_O(H2O)_1
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980 atoms in group subset_O(H2O)_1
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990 atoms in group subset_O(H2O)_1
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1000 atoms in group subset_O(H2O)_1
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1010 atoms in group subset_O(H2O)_1
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1020 atoms in group subset_O(H2O)_1
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1030 atoms in group subset_O(H2O)_1
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1040 atoms in group subset_O(H2O)_1
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1050 atoms in group subset_O(H2O)_1
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1060 atoms in group subset_O(H2O)_1
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1070 atoms in group subset_O(H2O)_1
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1080 atoms in group subset_O(H2O)_1
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1090 atoms in group subset_O(H2O)_1
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1100 atoms in group subset_O(H2O)_1
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1110 atoms in group subset_O(H2O)_1
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1120 atoms in group subset_O(H2O)_1
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1130 atoms in group subset_O(H2O)_1
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1140 atoms in group subset_O(H2O)_1
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1150 atoms in group subset_O(H2O)_1
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1160 atoms in group subset_O(H2O)_1
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1170 atoms in group subset_O(H2O)_1
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1180 atoms in group subset_O(H2O)_1
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1190 atoms in group subset_O(H2O)_1
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1200 atoms in group subset_O(H2O)_1
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1310 atoms in group subset_O(H2O)_1
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1320 atoms in group subset_O(H2O)_1
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1330 atoms in group subset_O(H2O)_1
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1340 atoms in group subset_O(H2O)_1
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1380 atoms in group subset_O(H2O)_1
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1410 atoms in group subset_O(H2O)_1
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1420 atoms in group subset_O(H2O)_1
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1440 atoms in group subset_O(H2O)_1
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1450 atoms in group subset_O(H2O)_1
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1460 atoms in group subset_O(H2O)_1
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1470 atoms in group subset_O(H2O)_1
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1480 atoms in group subset_O(H2O)_1
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1490 atoms in group subset_O(H2O)_1
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1500 atoms in group subset_O(H2O)_1
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1510 atoms in group subset_O(H2O)_1
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1520 atoms in group subset_O(H2O)_1
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1530 atoms in group subset_O(H2O)_1
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1540 atoms in group subset_O(H2O)_1
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1550 atoms in group subset_O(H2O)_1
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1570 atoms in group subset_O(H2O)_1
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1580 atoms in group subset_O(H2O)_1
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1590 atoms in group subset_O(H2O)_1
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1600 atoms in group subset_O(H2O)_1
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1610 atoms in group subset_O(H2O)_1
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1620 atoms in group subset_O(H2O)_1
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1630 atoms in group subset_O(H2O)_1
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1640 atoms in group subset_O(H2O)_1
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1650 atoms in group subset_O(H2O)_1
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1660 atoms in group subset_O(H2O)_1
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1670 atoms in group subset_O(H2O)_1
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1680 atoms in group subset_O(H2O)_1
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1690 atoms in group subset_O(H2O)_1
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1700 atoms in group subset_O(H2O)_1
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1710 atoms in group subset_O(H2O)_1
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1720 atoms in group subset_O(H2O)_1
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1730 atoms in group subset_O(H2O)_1
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1740 atoms in group subset_O(H2O)_1
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1750 atoms in group subset_O(H2O)_1
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1760 atoms in group subset_O(H2O)_1
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1770 atoms in group subset_O(H2O)_1
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1780 atoms in group subset_O(H2O)_1
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1790 atoms in group subset_O(H2O)_1
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1800 atoms in group subset_O(H2O)_1
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1810 atoms in group subset_O(H2O)_1
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1820 atoms in group subset_O(H2O)_1
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1830 atoms in group subset_O(H2O)_1
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1840 atoms in group subset_O(H2O)_1
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1850 atoms in group subset_O(H2O)_1
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1860 atoms in group subset_O(H2O)_1
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1870 atoms in group subset_O(H2O)_1
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1880 atoms in group subset_O(H2O)_1
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1890 atoms in group subset_O(H2O)_1
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1900 atoms in group subset_O(H2O)_1
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1910 atoms in group subset_O(H2O)_1
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1920 atoms in group subset_O(H2O)_1
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1930 atoms in group subset_O(H2O)_1
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1940 atoms in group subset_O(H2O)_1
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1950 atoms in group subset_O(H2O)_1
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1960 atoms in group subset_O(H2O)_1
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1970 atoms in group subset_O(H2O)_1
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1980 atoms in group subset_O(H2O)_1
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1990 atoms in group subset_O(H2O)_1
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2000 atoms in group subset_O(H2O)_1
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2010 atoms in group subset_O(H2O)_1
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2020 atoms in group subset_O(H2O)_1
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2030 atoms in group subset_O(H2O)_1
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2040 atoms in group subset_O(H2O)_1
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2050 atoms in group subset_O(H2O)_1
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2060 atoms in group subset_O(H2O)_1
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2070 atoms in group subset_O(H2O)_1
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2080 atoms in group subset_O(H2O)_1
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2090 atoms in group subset_O(H2O)_1
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2100 atoms in group subset_O(H2O)_1
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2110 atoms in group subset_O(H2O)_1
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2120 atoms in group subset_O(H2O)_1
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2130 atoms in group subset_O(H2O)_1
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2140 atoms in group subset_O(H2O)_1
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2150 atoms in group subset_O(H2O)_1
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2160 atoms in group subset_O(H2O)_1
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2170 atoms in group subset_O(H2O)_1
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2180 atoms in group subset_O(H2O)_1
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2190 atoms in group subset_O(H2O)_1
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2200 atoms in group subset_O(H2O)_1
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2210 atoms in group subset_O(H2O)_1
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2220 atoms in group subset_O(H2O)_1
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2230 atoms in group subset_O(H2O)_1
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2240 atoms in group subset_O(H2O)_1
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2250 atoms in group subset_O(H2O)_1
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2260 atoms in group subset_O(H2O)_1
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2270 atoms in group subset_O(H2O)_1
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2280 atoms in group subset_O(H2O)_1
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2290 atoms in group subset_O(H2O)_1
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2300 atoms in group subset_O(H2O)_1
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2310 atoms in group subset_O(H2O)_1
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2320 atoms in group subset_O(H2O)_1
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2330 atoms in group subset_O(H2O)_1
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2340 atoms in group subset_O(H2O)_1
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2350 atoms in group subset_O(H2O)_1
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2360 atoms in group subset_O(H2O)_1
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2370 atoms in group subset_O(H2O)_1
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2380 atoms in group subset_O(H2O)_1
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2390 atoms in group subset_O(H2O)_1
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2400 atoms in group subset_O(H2O)_1
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2410 atoms in group subset_O(H2O)_1
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2420 atoms in group subset_O(H2O)_1
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2430 atoms in group subset_O(H2O)_1
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2440 atoms in group subset_O(H2O)_1
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2450 atoms in group subset_O(H2O)_1
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2460 atoms in group subset_O(H2O)_1
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2470 atoms in group subset_O(H2O)_1
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2480 atoms in group subset_O(H2O)_1
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2490 atoms in group subset_O(H2O)_1
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2500 atoms in group subset_O(H2O)_1
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2510 atoms in group subset_O(H2O)_1
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2520 atoms in group subset_O(H2O)_1
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2530 atoms in group subset_O(H2O)_1
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2540 atoms in group subset_O(H2O)_1
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2550 atoms in group subset_O(H2O)_1
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2560 atoms in group subset_O(H2O)_1
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2570 atoms in group subset_O(H2O)_1
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2580 atoms in group subset_O(H2O)_1
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2590 atoms in group subset_O(H2O)_1
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2600 atoms in group subset_O(H2O)_1
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2610 atoms in group subset_O(H2O)_1
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2620 atoms in group subset_O(H2O)_1
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2630 atoms in group subset_O(H2O)_1
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2640 atoms in group subset_O(H2O)_1
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2650 atoms in group subset_O(H2O)_1
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2660 atoms in group subset_O(H2O)_1
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2670 atoms in group subset_O(H2O)_1
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2680 atoms in group subset_O(H2O)_1
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2690 atoms in group subset_O(H2O)_1
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2700 atoms in group subset_O(H2O)_1
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2710 atoms in group subset_O(H2O)_1
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2720 atoms in group subset_O(H2O)_1
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2730 atoms in group subset_O(H2O)_1
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2740 atoms in group subset_O(H2O)_1
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2750 atoms in group subset_O(H2O)_1
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2760 atoms in group subset_O(H2O)_1
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2770 atoms in group subset_O(H2O)_1
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2780 atoms in group subset_O(H2O)_1
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2790 atoms in group subset_O(H2O)_1
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2800 atoms in group subset_O(H2O)_1
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2810 atoms in group subset_O(H2O)_1
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2812 atoms in group subset_O(H2O)_1
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10 atoms in group subset_H(H2O)_1
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20 atoms in group subset_H(H2O)_1
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30 atoms in group subset_H(H2O)_1
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40 atoms in group subset_H(H2O)_1
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50 atoms in group subset_H(H2O)_1
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60 atoms in group subset_H(H2O)_1
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70 atoms in group subset_H(H2O)_1
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80 atoms in group subset_H(H2O)_1
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90 atoms in group subset_H(H2O)_1
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100 atoms in group subset_H(H2O)_1
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110 atoms in group subset_H(H2O)_1
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120 atoms in group subset_H(H2O)_1
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130 atoms in group subset_H(H2O)_1
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140 atoms in group subset_H(H2O)_1
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150 atoms in group subset_H(H2O)_1
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160 atoms in group subset_H(H2O)_1
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170 atoms in group subset_H(H2O)_1
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180 atoms in group subset_H(H2O)_1
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190 atoms in group subset_H(H2O)_1
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200 atoms in group subset_H(H2O)_1
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210 atoms in group subset_H(H2O)_1
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220 atoms in group subset_H(H2O)_1
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230 atoms in group subset_H(H2O)_1
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240 atoms in group subset_H(H2O)_1
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250 atoms in group subset_H(H2O)_1
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260 atoms in group subset_H(H2O)_1
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270 atoms in group subset_H(H2O)_1
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280 atoms in group subset_H(H2O)_1
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290 atoms in group subset_H(H2O)_1
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300 atoms in group subset_H(H2O)_1
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310 atoms in group subset_H(H2O)_1
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320 atoms in group subset_H(H2O)_1
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330 atoms in group subset_H(H2O)_1
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340 atoms in group subset_H(H2O)_1
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350 atoms in group subset_H(H2O)_1
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360 atoms in group subset_H(H2O)_1
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370 atoms in group subset_H(H2O)_1
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380 atoms in group subset_H(H2O)_1
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390 atoms in group subset_H(H2O)_1
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400 atoms in group subset_H(H2O)_1
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410 atoms in group subset_H(H2O)_1
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420 atoms in group subset_H(H2O)_1
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430 atoms in group subset_H(H2O)_1
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440 atoms in group subset_H(H2O)_1
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450 atoms in group subset_H(H2O)_1
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460 atoms in group subset_H(H2O)_1
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470 atoms in group subset_H(H2O)_1
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480 atoms in group subset_H(H2O)_1
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490 atoms in group subset_H(H2O)_1
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500 atoms in group subset_H(H2O)_1
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510 atoms in group subset_H(H2O)_1
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520 atoms in group subset_H(H2O)_1
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530 atoms in group subset_H(H2O)_1
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540 atoms in group subset_H(H2O)_1
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550 atoms in group subset_H(H2O)_1
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560 atoms in group subset_H(H2O)_1
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580 atoms in group subset_H(H2O)_1
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590 atoms in group subset_H(H2O)_1
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600 atoms in group subset_H(H2O)_1
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610 atoms in group subset_H(H2O)_1
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650 atoms in group subset_H(H2O)_1
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660 atoms in group subset_H(H2O)_1
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670 atoms in group subset_H(H2O)_1
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710 atoms in group subset_H(H2O)_1
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720 atoms in group subset_H(H2O)_1
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730 atoms in group subset_H(H2O)_1
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740 atoms in group subset_H(H2O)_1
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750 atoms in group subset_H(H2O)_1
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770 atoms in group subset_H(H2O)_1
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780 atoms in group subset_H(H2O)_1
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790 atoms in group subset_H(H2O)_1
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800 atoms in group subset_H(H2O)_1
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810 atoms in group subset_H(H2O)_1
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820 atoms in group subset_H(H2O)_1
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830 atoms in group subset_H(H2O)_1
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840 atoms in group subset_H(H2O)_1
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850 atoms in group subset_H(H2O)_1
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860 atoms in group subset_H(H2O)_1
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880 atoms in group subset_H(H2O)_1
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890 atoms in group subset_H(H2O)_1
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900 atoms in group subset_H(H2O)_1
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910 atoms in group subset_H(H2O)_1
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920 atoms in group subset_H(H2O)_1
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930 atoms in group subset_H(H2O)_1
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940 atoms in group subset_H(H2O)_1
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950 atoms in group subset_H(H2O)_1
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980 atoms in group subset_H(H2O)_1
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990 atoms in group subset_H(H2O)_1
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1000 atoms in group subset_H(H2O)_1
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1010 atoms in group subset_H(H2O)_1
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1020 atoms in group subset_H(H2O)_1
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1030 atoms in group subset_H(H2O)_1
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1040 atoms in group subset_H(H2O)_1
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1050 atoms in group subset_H(H2O)_1
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1060 atoms in group subset_H(H2O)_1
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1070 atoms in group subset_H(H2O)_1
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1080 atoms in group subset_H(H2O)_1
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1110 atoms in group subset_H(H2O)_1
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1120 atoms in group subset_H(H2O)_1
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1130 atoms in group subset_H(H2O)_1
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1140 atoms in group subset_H(H2O)_1
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1180 atoms in group subset_H(H2O)_1
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1190 atoms in group subset_H(H2O)_1
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1200 atoms in group subset_H(H2O)_1
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1220 atoms in group subset_H(H2O)_1
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1240 atoms in group subset_H(H2O)_1
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1250 atoms in group subset_H(H2O)_1
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1260 atoms in group subset_H(H2O)_1
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1270 atoms in group subset_H(H2O)_1
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1280 atoms in group subset_H(H2O)_1
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1290 atoms in group subset_H(H2O)_1
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1300 atoms in group subset_H(H2O)_1
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1310 atoms in group subset_H(H2O)_1
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1320 atoms in group subset_H(H2O)_1
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1330 atoms in group subset_H(H2O)_1
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1340 atoms in group subset_H(H2O)_1
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1350 atoms in group subset_H(H2O)_1
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1360 atoms in group subset_H(H2O)_1
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1380 atoms in group subset_H(H2O)_1
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1410 atoms in group subset_H(H2O)_1
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1420 atoms in group subset_H(H2O)_1
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1440 atoms in group subset_H(H2O)_1
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1450 atoms in group subset_H(H2O)_1
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1490 atoms in group subset_H(H2O)_1
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1510 atoms in group subset_H(H2O)_1
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1520 atoms in group subset_H(H2O)_1
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1580 atoms in group subset_H(H2O)_1
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1600 atoms in group subset_H(H2O)_1
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1610 atoms in group subset_H(H2O)_1
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1620 atoms in group subset_H(H2O)_1
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1630 atoms in group subset_H(H2O)_1
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1640 atoms in group subset_H(H2O)_1
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1650 atoms in group subset_H(H2O)_1
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1660 atoms in group subset_H(H2O)_1
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1670 atoms in group subset_H(H2O)_1
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1680 atoms in group subset_H(H2O)_1
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1690 atoms in group subset_H(H2O)_1
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1700 atoms in group subset_H(H2O)_1
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1710 atoms in group subset_H(H2O)_1
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1720 atoms in group subset_H(H2O)_1
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1730 atoms in group subset_H(H2O)_1
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1740 atoms in group subset_H(H2O)_1
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1750 atoms in group subset_H(H2O)_1
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1760 atoms in group subset_H(H2O)_1
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1780 atoms in group subset_H(H2O)_1
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1790 atoms in group subset_H(H2O)_1
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1800 atoms in group subset_H(H2O)_1
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1810 atoms in group subset_H(H2O)_1
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1820 atoms in group subset_H(H2O)_1
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1830 atoms in group subset_H(H2O)_1
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1840 atoms in group subset_H(H2O)_1
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1850 atoms in group subset_H(H2O)_1
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1860 atoms in group subset_H(H2O)_1
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1870 atoms in group subset_H(H2O)_1
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1880 atoms in group subset_H(H2O)_1
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1890 atoms in group subset_H(H2O)_1
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1900 atoms in group subset_H(H2O)_1
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1910 atoms in group subset_H(H2O)_1
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1920 atoms in group subset_H(H2O)_1
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1930 atoms in group subset_H(H2O)_1
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1940 atoms in group subset_H(H2O)_1
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1950 atoms in group subset_H(H2O)_1
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1960 atoms in group subset_H(H2O)_1
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1970 atoms in group subset_H(H2O)_1
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1980 atoms in group subset_H(H2O)_1
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1990 atoms in group subset_H(H2O)_1
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2000 atoms in group subset_H(H2O)_1
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2010 atoms in group subset_H(H2O)_1
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2020 atoms in group subset_H(H2O)_1
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2030 atoms in group subset_H(H2O)_1
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2040 atoms in group subset_H(H2O)_1
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2050 atoms in group subset_H(H2O)_1
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2060 atoms in group subset_H(H2O)_1
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2070 atoms in group subset_H(H2O)_1
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2080 atoms in group subset_H(H2O)_1
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2090 atoms in group subset_H(H2O)_1
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2100 atoms in group subset_H(H2O)_1
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2110 atoms in group subset_H(H2O)_1
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2120 atoms in group subset_H(H2O)_1
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2130 atoms in group subset_H(H2O)_1
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2140 atoms in group subset_H(H2O)_1
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2150 atoms in group subset_H(H2O)_1
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2160 atoms in group subset_H(H2O)_1
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2170 atoms in group subset_H(H2O)_1
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2180 atoms in group subset_H(H2O)_1
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2190 atoms in group subset_H(H2O)_1
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2200 atoms in group subset_H(H2O)_1
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2210 atoms in group subset_H(H2O)_1
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2220 atoms in group subset_H(H2O)_1
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2230 atoms in group subset_H(H2O)_1
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2240 atoms in group subset_H(H2O)_1
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2250 atoms in group subset_H(H2O)_1
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2260 atoms in group subset_H(H2O)_1
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2270 atoms in group subset_H(H2O)_1
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2280 atoms in group subset_H(H2O)_1
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2290 atoms in group subset_H(H2O)_1
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2300 atoms in group subset_H(H2O)_1
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2310 atoms in group subset_H(H2O)_1
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2320 atoms in group subset_H(H2O)_1
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2330 atoms in group subset_H(H2O)_1
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2340 atoms in group subset_H(H2O)_1
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2350 atoms in group subset_H(H2O)_1
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2360 atoms in group subset_H(H2O)_1
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2370 atoms in group subset_H(H2O)_1
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2380 atoms in group subset_H(H2O)_1
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2390 atoms in group subset_H(H2O)_1
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2400 atoms in group subset_H(H2O)_1
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2410 atoms in group subset_H(H2O)_1
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2420 atoms in group subset_H(H2O)_1
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2430 atoms in group subset_H(H2O)_1
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2440 atoms in group subset_H(H2O)_1
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2460 atoms in group subset_H(H2O)_1
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2470 atoms in group subset_H(H2O)_1
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2480 atoms in group subset_H(H2O)_1
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2490 atoms in group subset_H(H2O)_1
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2500 atoms in group subset_H(H2O)_1
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2510 atoms in group subset_H(H2O)_1
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2520 atoms in group subset_H(H2O)_1
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2530 atoms in group subset_H(H2O)_1
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2540 atoms in group subset_H(H2O)_1
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2550 atoms in group subset_H(H2O)_1
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2560 atoms in group subset_H(H2O)_1
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2570 atoms in group subset_H(H2O)_1
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2580 atoms in group subset_H(H2O)_1
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2590 atoms in group subset_H(H2O)_1
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2640 atoms in group subset_H(H2O)_1
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2660 atoms in group subset_H(H2O)_1
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2720 atoms in group subset_H(H2O)_1
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3620 atoms in group subset_H(H2O)_1
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3650 atoms in group subset_H(H2O)_1
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3670 atoms in group subset_H(H2O)_1
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3680 atoms in group subset_H(H2O)_1
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5360 atoms in group subset_H(H2O)_1
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5370 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10089 10090 10092 10093 10095 10096 10098 10099 10101 10102
5380 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10104 10105 10107 10108 10110 10111 10113 10114 10116 10117
5390 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10119 10120 10122 10123 10125 10126 10128 10129 10131 10132
5400 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10134 10135 10137 10138 10140 10141 10143 10144 10146 10147
5410 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10149 10150 10152 10153 10155 10156 10158 10159 10161 10162
5420 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10164 10165 10167 10168 10170 10171 10173 10174 10176 10177
5430 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10179 10180 10182 10183 10185 10186 10188 10189 10191 10192
5440 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10194 10195 10197 10198 10200 10201 10203 10204 10206 10207
5450 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10209 10210 10212 10213 10215 10216 10218 10219 10221 10222
5460 atoms in group subset_H(H2O)_1
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5470 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10239 10240 10242 10243 10245 10246 10248 10249 10251 10252
5480 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10254 10255 10257 10258 10260 10261 10263 10264 10266 10267
5490 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10269 10270 10272 10273 10275 10276 10278 10279 10281 10282
5500 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10284 10285 10287 10288 10290 10291 10293 10294 10296 10297
5510 atoms in group subset_H(H2O)_1
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5520 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10314 10315 10317 10318 10320 10321 10323 10324 10326 10327
5530 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10329 10330 10332 10333 10335 10336 10338 10339 10341 10342
5540 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10344 10345 10347 10348 10350 10351 10353 10354 10356 10357
5550 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10359 10360 10362 10363 10365 10366 10368 10369 10371 10372
5560 atoms in group subset_H(H2O)_1
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5570 atoms in group subset_H(H2O)_1
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5580 atoms in group subset_H(H2O)_1
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5590 atoms in group subset_H(H2O)_1
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5600 atoms in group subset_H(H2O)_1
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5610 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10449 10450 10452 10453 10455 10456 10458 10459 10461 10462
5620 atoms in group subset_H(H2O)_1
group subset_H(H2O)_1 id 10464 10465 10467 10468
5624 atoms in group subset_H(H2O)_1
group subset_Layer1 id 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290
10 atoms in group subset_Layer1
group subset_Layer1 id 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300
20 atoms in group subset_Layer1
group subset_Layer1 id 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310
30 atoms in group subset_Layer1
group subset_Layer1 id 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320
40 atoms in group subset_Layer1
group subset_Layer1 id 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330
50 atoms in group subset_Layer1
group subset_Layer1 id 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340
60 atoms in group subset_Layer1
group subset_Layer1 id 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350
70 atoms in group subset_Layer1
group subset_Layer1 id 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360
80 atoms in group subset_Layer1
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90 atoms in group subset_Layer1
group subset_Layer1 id 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380
100 atoms in group subset_Layer1
group subset_Layer1 id 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390
110 atoms in group subset_Layer1
group subset_Layer1 id 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400
120 atoms in group subset_Layer1
group subset_Layer1 id 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410
130 atoms in group subset_Layer1
group subset_Layer1 id 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420
140 atoms in group subset_Layer1
group subset_Layer1 id 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430
150 atoms in group subset_Layer1
group subset_Layer1 id 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440
160 atoms in group subset_Layer1
group subset_Layer1 id 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450
170 atoms in group subset_Layer1
group subset_Layer1 id 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460
180 atoms in group subset_Layer1
group subset_Layer1 id 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470
190 atoms in group subset_Layer1
group subset_Layer1 id 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480
200 atoms in group subset_Layer1
group subset_Layer1 id 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490
210 atoms in group subset_Layer1
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220 atoms in group subset_Layer1
group subset_Layer1 id 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510
230 atoms in group subset_Layer1
group subset_Layer1 id 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520
240 atoms in group subset_Layer1
group subset_Layer1 id 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530
250 atoms in group subset_Layer1
group subset_Layer1 id 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540
260 atoms in group subset_Layer1
group subset_Layer1 id 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550
270 atoms in group subset_Layer1
group subset_Layer1 id 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560
280 atoms in group subset_Layer1
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290 atoms in group subset_Layer1
group subset_Layer1 id 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580
300 atoms in group subset_Layer1
group subset_Layer1 id 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590
310 atoms in group subset_Layer1
group subset_Layer1 id 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600
320 atoms in group subset_Layer1
group subset_Layer1 id 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610
330 atoms in group subset_Layer1
group subset_Layer1 id 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620
340 atoms in group subset_Layer1
group subset_Layer1 id 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630
350 atoms in group subset_Layer1
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360 atoms in group subset_Layer1
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370 atoms in group subset_Layer1
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380 atoms in group subset_Layer1
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390 atoms in group subset_Layer1
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400 atoms in group subset_Layer1
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410 atoms in group subset_Layer1
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420 atoms in group subset_Layer1
group subset_Layer1 id 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710
430 atoms in group subset_Layer1
group subset_Layer1 id 1711 1712 1713 1714 1715 1716 1717 1718 1719 1720
440 atoms in group subset_Layer1
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450 atoms in group subset_Layer1
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460 atoms in group subset_Layer1
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470 atoms in group subset_Layer1
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480 atoms in group subset_Layer1
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490 atoms in group subset_Layer1
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500 atoms in group subset_Layer1
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510 atoms in group subset_Layer1
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520 atoms in group subset_Layer1
group subset_Layer1 id 1801 1802 1803 1804 1805 1806 1807 1808 1809 1810
530 atoms in group subset_Layer1
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540 atoms in group subset_Layer1
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550 atoms in group subset_Layer1
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560 atoms in group subset_Layer1
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570 atoms in group subset_Layer1
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580 atoms in group subset_Layer1
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590 atoms in group subset_Layer1
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600 atoms in group subset_Layer1
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610 atoms in group subset_Layer1
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620 atoms in group subset_Layer1
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630 atoms in group subset_Layer1
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640 atoms in group subset_Layer1
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650 atoms in group subset_Layer1
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660 atoms in group subset_Layer1
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670 atoms in group subset_Layer1
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680 atoms in group subset_Layer1
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690 atoms in group subset_Layer1
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700 atoms in group subset_Layer1
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710 atoms in group subset_Layer1
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720 atoms in group subset_Layer1
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730 atoms in group subset_Layer1
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740 atoms in group subset_Layer1
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750 atoms in group subset_Layer1
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760 atoms in group subset_Layer1
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770 atoms in group subset_Layer1
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780 atoms in group subset_Layer1
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790 atoms in group subset_Layer1
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800 atoms in group subset_Layer1
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810 atoms in group subset_Layer1
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820 atoms in group subset_Layer1
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830 atoms in group subset_Layer1
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840 atoms in group subset_Layer1
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850 atoms in group subset_Layer1
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860 atoms in group subset_Layer1
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870 atoms in group subset_Layer1
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880 atoms in group subset_Layer1
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890 atoms in group subset_Layer1
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900 atoms in group subset_Layer1
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910 atoms in group subset_Layer1
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920 atoms in group subset_Layer1
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930 atoms in group subset_Layer1
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940 atoms in group subset_Layer1
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950 atoms in group subset_Layer1
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960 atoms in group subset_Layer1
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970 atoms in group subset_Layer1
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980 atoms in group subset_Layer1
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990 atoms in group subset_Layer1
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1000 atoms in group subset_Layer1
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1010 atoms in group subset_Layer1
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1020 atoms in group subset_Layer1
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1030 atoms in group subset_Layer1
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1040 atoms in group subset_Layer1
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1050 atoms in group subset_Layer1
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1060 atoms in group subset_Layer1
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1070 atoms in group subset_Layer1
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1080 atoms in group subset_Layer1
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1090 atoms in group subset_Layer1
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1100 atoms in group subset_Layer1
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1110 atoms in group subset_Layer1
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1120 atoms in group subset_Layer1
group subset_Layer1 id 2401 2402 2403 2404 2405 2406 2407 2408 2409 2410
1130 atoms in group subset_Layer1
group subset_Layer1 id 2411 2412 2413 2414 2415 2416 2417 2418 2419 2420
1140 atoms in group subset_Layer1
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1150 atoms in group subset_Layer1
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1160 atoms in group subset_Layer1
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1170 atoms in group subset_Layer1
group subset_Layer1 id 2451 2452 2453 2454 2455 2456 2457 2458 2459 2460
1180 atoms in group subset_Layer1
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1190 atoms in group subset_Layer1
group subset_Layer1 id 2471 2472 2473 2474 2475 2476 2477 2478 2479 2480
1200 atoms in group subset_Layer1
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1210 atoms in group subset_Layer1
group subset_Layer1 id 2491 2492 2493 2494 2495 2496 2497 2498 2499 2500
1220 atoms in group subset_Layer1
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1230 atoms in group subset_Layer1
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1240 atoms in group subset_Layer1
group subset_Layer1 id 2521 2522 2523 2524 2525 2526 2527 2528 2529 2530
1250 atoms in group subset_Layer1
group subset_Layer1 id 2531 2532 2533 2534 2535 2536 2537 2538 2539 2540
1260 atoms in group subset_Layer1
group subset_Layer1 id 2541 2542 2543 2544 2545 2546 2547 2548 2549 2550
1270 atoms in group subset_Layer1
group subset_Layer1 id 2551 2552 2553 2554 2555 2556 2557 2558 2559 2560
1280 atoms in group subset_Layer1
group subset_Layer1 id 2561 2562 2563 2564 2565 2566 2567 2568 2569 2570
1290 atoms in group subset_Layer1
group subset_Layer1 id 2571 2572 2573 2574 2575 2576 2577 2578 2579 2580
1300 atoms in group subset_Layer1
group subset_Layer1 id 2581 2582 2583 2584 2585 2586 2587 2588 2589 2590
1310 atoms in group subset_Layer1
group subset_Layer1 id 2591 2592 2593 2594 2595 2596 2597 2598 2599 2600
1320 atoms in group subset_Layer1
group subset_Layer1 id 2601 2602 2603 2604 2605 2606 2607 2608 2609 2610
1330 atoms in group subset_Layer1
group subset_Layer1 id 2611 2612 2613 2614 2615 2616 2617 2618 2619 2620
1340 atoms in group subset_Layer1
group subset_Layer1 id 2621 2622 2623 2624 2625 2626 2627 2628 2629 2630
1350 atoms in group subset_Layer1
group subset_Layer1 id 2631 2632 2633 2634 2635 2636 2637 2638 2639 2640
1360 atoms in group subset_Layer1
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1370 atoms in group subset_Layer1
group subset_Layer1 id 2651 2652 2653 2654 2655 2656 2657 2658 2659 2660
1380 atoms in group subset_Layer1
group subset_Layer1 id 2661 2662 2663 2664 2665 2666 2667 2668 2669 2670
1390 atoms in group subset_Layer1
group subset_Layer1 id 2671 2672 2673 2674 2675 2676 2677 2678 2679 2680
1400 atoms in group subset_Layer1
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1410 atoms in group subset_Layer1
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1420 atoms in group subset_Layer1
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1430 atoms in group subset_Layer1
group subset_Layer1 id 2711 2712 2713 2714 2715 2716 2717 2718 2719 2720
1440 atoms in group subset_Layer1
group subset_Layer1 id 2721 2722 2723 2724 2725 2726 2727 2728 2729 2730
1450 atoms in group subset_Layer1
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1460 atoms in group subset_Layer1
group subset_Layer1 id 2741 2742 2743 2744 2745 2746 2747 2748 2749 2750
1470 atoms in group subset_Layer1
group subset_Layer1 id 2751 2752 2753 2754 2755 2756 2757 2758 2759 2760
1480 atoms in group subset_Layer1
group subset_Layer1 id 2761 2762 2763 2764 2765 2766 2767 2768 2769 2770
1490 atoms in group subset_Layer1
group subset_Layer1 id 2771 2772 2773 2774 2775 2776 2777 2778 2779 2780
1500 atoms in group subset_Layer1
group subset_Layer1 id 2781 2782 2783 2784 2785 2786 2787 2788 2789 2790
1510 atoms in group subset_Layer1
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1520 atoms in group subset_Layer1
group subset_Layer1 id 2801 2802 2803 2804 2805 2806 2807 2808 2809 2810
1530 atoms in group subset_Layer1
group subset_Layer1 id 2811 2812 2813 2814 2815 2816 2817 2818 2819 2820
1540 atoms in group subset_Layer1
group subset_Layer1 id 2821 2822 2823 2824 2825 2826 2827 2828 2829 2830
1550 atoms in group subset_Layer1
group subset_Layer1 id 2831 2832 2833 2834 2835 2836 2837 2838 2839 2840
1560 atoms in group subset_Layer1
group subset_Layer1 id 2841 2842 2843 2844 2845 2846 2847 2848 2849 2850
1570 atoms in group subset_Layer1
group subset_Layer1 id 2851 2852 2853 2854 2855 2856 2857 2858 2859 2860
1580 atoms in group subset_Layer1
group subset_Layer1 id 2861 2862 2863 2864 2865 2866 2867 2868 2869 2870
1590 atoms in group subset_Layer1
group subset_Layer1 id 2871 2872 2873 2874 2875 2876 2877 2878 2879 2880
1600 atoms in group subset_Layer1
group subset_Layer1 id 2881 2882 2883 2884 2885 2886 2887 2888 2889 2890
1610 atoms in group subset_Layer1
group subset_Layer1 id 2891 2892 2893 2894 2895 2896 2897 2898 2899 2900
1620 atoms in group subset_Layer1
group subset_Layer1 id 2901 2902 2903 2904 2905 2906 2907 2908 2909 2910
1630 atoms in group subset_Layer1
group subset_Layer1 id 2911 2912 2913 2914 2915 2916 2917 2918 2919 2920
1640 atoms in group subset_Layer1
group subset_Layer1 id 2921 2922 2923 2924 2925 2926 2927 2928 2929 2930
1650 atoms in group subset_Layer1
group subset_Layer1 id 2931 2932 2933 2934 2935 2936 2937 2938 2939 2940
1660 atoms in group subset_Layer1
group subset_Layer1 id 2941 2942 2943 2944 2945 2946 2947 2948 2949 2950
1670 atoms in group subset_Layer1
group subset_Layer1 id 2951 2952 2953 2954 2955 2956 2957 2958 2959 2960
1680 atoms in group subset_Layer1
group subset_Layer1 id 2961 2962 2963 2964 2965 2966 2967 2968 2969 2970
1690 atoms in group subset_Layer1
group subset_Layer1 id 2971 2972 2973 2974 2975 2976 2977 2978 2979 2980
1700 atoms in group subset_Layer1
group subset_Layer1 id 2981 2982 2983 2984 2985 2986 2987 2988 2989 2990
1710 atoms in group subset_Layer1
group subset_Layer1 id 2991 2992 2993 2994 2995 2996 2997 2998 2999 3000
1720 atoms in group subset_Layer1
group subset_Layer1 id 3001 3002 3003 3004 3005 3006 3007 3008 3009 3010
1730 atoms in group subset_Layer1
group subset_Layer1 id 3011 3012 3013 3014 3015 3016 3017 3018 3019 3020
1740 atoms in group subset_Layer1
group subset_Layer1 id 3021 3022 3023 3024 3025 3026 3027 3028 3029 3030
1750 atoms in group subset_Layer1
group subset_Layer1 id 3031 3032 3033 3034 3035 3036 3037 3038 3039 3040
1760 atoms in group subset_Layer1
group subset_Layer1 id 3041 3042 3043 3044 3045 3046 3047 3048 3049 3050
1770 atoms in group subset_Layer1
group subset_Layer1 id 3051 3052 3053 3054 3055 3056 3057 3058 3059 3060
1780 atoms in group subset_Layer1
group subset_Layer1 id 3061 3062 3063 3064 3065 3066 3067 3068 3069 3070
1790 atoms in group subset_Layer1
group subset_Layer1 id 3071 3072 3073 3074 3075 3076 3077 3078 3079 3080
1800 atoms in group subset_Layer1
group subset_Layer1 id 3081 3082 3083 3084 3085 3086 3087 3088 3089 3090
1810 atoms in group subset_Layer1
group subset_Layer1 id 3091 3092 3093 3094 3095 3096 3097 3098 3099 3100
1820 atoms in group subset_Layer1
group subset_Layer1 id 3101 3102 3103 3104 3105 3106 3107 3108 3109 3110
1830 atoms in group subset_Layer1
group subset_Layer1 id 3111 3112 3113 3114 3115 3116 3117 3118 3119 3120
1840 atoms in group subset_Layer1
group subset_Layer1 id 3121 3122 3123 3124 3125 3126 3127 3128 3129 3130
1850 atoms in group subset_Layer1
group subset_Layer1 id 3131 3132 3133 3134 3135 3136 3137 3138 3139 3140
1860 atoms in group subset_Layer1
group subset_Layer1 id 3141 3142 3143 3144 3145 3146 3147 3148 3149 3150
1870 atoms in group subset_Layer1
group subset_Layer1 id 3151 3152 3153 3154 3155 3156 3157 3158 3159 3160
1880 atoms in group subset_Layer1
group subset_Layer1 id 3161 3162 3163 3164 3165 3166 3167 3168 3169 3170
1890 atoms in group subset_Layer1
group subset_Layer1 id 3171 3172 3173 3174 3175 3176 3177 3178 3179 3180
1900 atoms in group subset_Layer1
group subset_Layer1 id 3181 3182 3183 3184 3185 3186 3187 3188 3189 3190
1910 atoms in group subset_Layer1
group subset_Layer1 id 3191 3192 3193 3194 3195 3196 3197 3198 3199 3200
1920 atoms in group subset_Layer1
group subset_Layer1 id 3201 3202 3203 3204 3205 3206 3207 3208 3209 3210
1930 atoms in group subset_Layer1
group subset_Layer1 id 3211 3212 3213 3214 3215 3216 3217 3218 3219 3220
1940 atoms in group subset_Layer1
group subset_Layer1 id 3221 3222 3223 3224 3225 3226 3227 3228 3229 3230
1950 atoms in group subset_Layer1
group subset_Layer1 id 3231 3232 3233 3234 3235 3236 3237 3238 3239 3240
1960 atoms in group subset_Layer1
group subset_Layer1 id 3241 3242 3243 3244 3245 3246 3247 3248 3249 3250
1970 atoms in group subset_Layer1
group subset_Layer1 id 3251 3252 3253 3254 3255 3256 3257 3258 3259 3260
1980 atoms in group subset_Layer1
group subset_Layer1 id 3261 3262 3263 3264 3265 3266 3267 3268 3269 3270
1990 atoms in group subset_Layer1
group subset_Layer1 id 3271 3272 3273 3274 3275 3276 3277 3278 3279 3280
2000 atoms in group subset_Layer1
group subset_Layer1 id 3281 3282 3283 3284 3285 3286 3287 3288 3289 3290
2010 atoms in group subset_Layer1
group subset_Layer1 id 3291 3292 3293 3294 3295 3296 3297 3298 3299 3300
2020 atoms in group subset_Layer1
group subset_Layer1 id 3301 3302 3303 3304 3305 3306 3307 3308 3309 3310
2030 atoms in group subset_Layer1
group subset_Layer1 id 3311 3312 3313 3314 3315 3316 3317 3318 3319 3320
2040 atoms in group subset_Layer1
group subset_Layer1 id 3321 3322 3323 3324 3325 3326 3327 3328 3329 3330
2050 atoms in group subset_Layer1
group subset_Layer1 id 3331 3332 3333 3334 3335 3336 3337 3338 3339 3340
2060 atoms in group subset_Layer1
group subset_Layer1 id 3341 3342 3343 3344 3345 3346 3347 3348 3349 3350
2070 atoms in group subset_Layer1
group subset_Layer1 id 3351 3352 3353 3354 3355 3356 3357 3358 3359 3360
2080 atoms in group subset_Layer1
group subset_Layer1 id 3361 3362 3363 3364 3365 3366 3367 3368 3369 3370
2090 atoms in group subset_Layer1
group subset_Layer1 id 3371 3372 3373 3374 3375 3376 3377 3378 3379 3380
2100 atoms in group subset_Layer1
group subset_Layer1 id 3381 3382 3383 3384 3385 3386 3387 3388 3389 3390
2110 atoms in group subset_Layer1
group subset_Layer1 id 3391 3392 3393 3394 3395 3396 3397 3398 3399 3400
2120 atoms in group subset_Layer1
group subset_Layer1 id 3401 3402 3403 3404 3405 3406 3407 3408 3409 3410
2130 atoms in group subset_Layer1
group subset_Layer1 id 3411 3412 3413 3414 3415 3416 3417 3418 3419 3420
2140 atoms in group subset_Layer1
group subset_Layer1 id 3421 3422 3423 3424 3425 3426 3427 3428 3429 3430
2150 atoms in group subset_Layer1
group subset_Layer1 id 3431 3432 3433 3434 3435 3436 3437 3438 3439 3440
2160 atoms in group subset_Layer1
group subset_Layer1 id 3441 3442 3443 3444 3445 3446 3447 3448 3449 3450
2170 atoms in group subset_Layer1
group subset_Layer1 id 3451 3452 3453 3454 3455 3456 3457 3458 3459 3460
2180 atoms in group subset_Layer1
group subset_Layer1 id 3461 3462 3463 3464 3465 3466 3467 3468 3469 3470
2190 atoms in group subset_Layer1
group subset_Layer1 id 3471 3472 3473 3474 3475 3476 3477 3478 3479 3480
2200 atoms in group subset_Layer1
group subset_Layer1 id 3481 3482 3483 3484 3485 3486 3487 3488 3489 3490
2210 atoms in group subset_Layer1
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2220 atoms in group subset_Layer1
group subset_Layer1 id 3501 3502 3503 3504 3505 3506 3507 3508 3509 3510
2230 atoms in group subset_Layer1
group subset_Layer1 id 3511 3512 3513 3514 3515 3516 3517 3518 3519 3520
2240 atoms in group subset_Layer1
group subset_Layer1 id 3521 3522 3523 3524 3525 3526 3527 3528 3529 3530
2250 atoms in group subset_Layer1
group subset_Layer1 id 3531 3532 3533 3534 3535 3536 3537 3538 3539 3540
2260 atoms in group subset_Layer1
group subset_Layer1 id 3541 3542 3543 3544 3545 3546 3547 3548 3549 3550
2270 atoms in group subset_Layer1
group subset_Layer1 id 3551 3552 3553 3554 3555 3556 3557 3558 3559 3560
2280 atoms in group subset_Layer1
group subset_Layer1 id 3561 3562 3563 3564 3565 3566 3567 3568 3569 3570
2290 atoms in group subset_Layer1
group subset_Layer1 id 3571 3572 3573 3574 3575 3576 3577 3578 3579 3580
2300 atoms in group subset_Layer1
group subset_Layer1 id 3581 3582 3583 3584 3585 3586 3587 3588 3589 3590
2310 atoms in group subset_Layer1
group subset_Layer1 id 3591 3592 3593 3594 3595 3596 3597 3598 3599 3600
2320 atoms in group subset_Layer1
group subset_Layer1 id 3601 3602 3603 3604 3605 3606 3607 3608 3609 3610
2330 atoms in group subset_Layer1
group subset_Layer1 id 3611 3612 3613 3614 3615 3616 3617 3618 3619 3620
2340 atoms in group subset_Layer1
group subset_Layer1 id 3621 3622 3623 3624 3625 3626 3627 3628 3629 3630
2350 atoms in group subset_Layer1
group subset_Layer1 id 3631 3632 3633 3634 3635 3636 3637 3638 3639 3640
2360 atoms in group subset_Layer1
group subset_Layer1 id 3641 3642 3643 3644 3645 3646 3647 3648 3649 3650
2370 atoms in group subset_Layer1
group subset_Layer1 id 3651 3652 3653 3654 3655 3656 3657 3658 3659 3660
2380 atoms in group subset_Layer1
group subset_Layer1 id 3661 3662 3663 3664 3665 3666 3667 3668 3669 3670
2390 atoms in group subset_Layer1
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2400 atoms in group subset_Layer1
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2410 atoms in group subset_Layer1
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2420 atoms in group subset_Layer1
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2430 atoms in group subset_Layer1
group subset_Layer1 id 3711 3712 3713 3714 3715 3716 3717 3718 3719 3720
2440 atoms in group subset_Layer1
group subset_Layer1 id 3721 3722 3723 3724 3725 3726 3727 3728 3729 3730
2450 atoms in group subset_Layer1
group subset_Layer1 id 3731 3732 3733 3734 3735 3736 3737 3738 3739 3740
2460 atoms in group subset_Layer1
group subset_Layer1 id 3741 3742 3743 3744 3745 3746 3747 3748 3749 3750
2470 atoms in group subset_Layer1
group subset_Layer1 id 3751 3752 3753 3754 3755 3756 3757 3758 3759 3760
2480 atoms in group subset_Layer1
group subset_Layer1 id 3761 3762 3763 3764 3765 3766 3767 3768 3769 3770
2490 atoms in group subset_Layer1
group subset_Layer1 id 3771 3772 3773 3774 3775 3776 3777 3778 3779 3780
2500 atoms in group subset_Layer1
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2510 atoms in group subset_Layer1
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2520 atoms in group subset_Layer1
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2530 atoms in group subset_Layer1
group subset_Layer1 id 3811 3812 3813 3814 3815 3816 3817 3818 3819 3820
2540 atoms in group subset_Layer1
group subset_Layer1 id 3821 3822 3823 3824 3825 3826 3827 3828 3829 3830
2550 atoms in group subset_Layer1
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2560 atoms in group subset_Layer1
group subset_Layer1 id 3841 3842 3843 3844 3845 3846 3847 3848 3849 3850
2570 atoms in group subset_Layer1
group subset_Layer1 id 3851 3852 3853 3854 3855 3856 3857 3858 3859 3860
2580 atoms in group subset_Layer1
group subset_Layer1 id 3861 3862 3863 3864 3865 3866 3867 3868 3869 3870
2590 atoms in group subset_Layer1
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2600 atoms in group subset_Layer1
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2610 atoms in group subset_Layer1
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2620 atoms in group subset_Layer1
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2630 atoms in group subset_Layer1
group subset_Layer1 id 3911 3912 3913 3914 3915 3916 3917 3918 3919 3920
2640 atoms in group subset_Layer1
group subset_Layer1 id 3921 3922 3923 3924 3925 3926 3927 3928 3929 3930
2650 atoms in group subset_Layer1
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2660 atoms in group subset_Layer1
group subset_Layer1 id 3941 3942 3943 3944 3945 3946 3947 3948 3949 3950
2670 atoms in group subset_Layer1
group subset_Layer1 id 3951 3952 3953 3954 3955 3956 3957 3958 3959 3960
2680 atoms in group subset_Layer1
group subset_Layer1 id 3961 3962 3963 3964 3965 3966 3967 3968 3969 3970
2690 atoms in group subset_Layer1
group subset_Layer1 id 3971 3972 3973 3974 3975 3976 3977 3978 3979 3980
2700 atoms in group subset_Layer1
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2710 atoms in group subset_Layer1
group subset_Layer1 id 3991 3992 3993 3994 3995 3996 3997 3998 3999 4000
2720 atoms in group subset_Layer1
group subset_Layer1 id 4001 4002 4003 4004 4005 4006 4007 4008 4009 4010
2730 atoms in group subset_Layer1
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2740 atoms in group subset_Layer1
group subset_Layer1 id 4021 4022 4023 4024 4025 4026 4027 4028 4029 4030
2750 atoms in group subset_Layer1
group subset_Layer1 id 4031 4032 4033 4034 4035 4036 4037 4038 4039 4040
2760 atoms in group subset_Layer1
group subset_Layer1 id 4041 4042 4043 4044 4045 4046 4047 4048 4049 4050
2770 atoms in group subset_Layer1
group subset_Layer1 id 4051 4052 4053 4054 4055 4056 4057 4058 4059 4060
2780 atoms in group subset_Layer1
group subset_Layer1 id 4061 4062 4063 4064 4065 4066 4067 4068 4069 4070
2790 atoms in group subset_Layer1
group subset_Layer1 id 4071 4072 4073 4074 4075 4076 4077 4078 4079 4080
2800 atoms in group subset_Layer1
group subset_Layer1 id 4081 4082 4083 4084 4085 4086 4087 4088 4089 4090
2810 atoms in group subset_Layer1
group subset_Layer1 id 4091 4092 4093 4094 4095 4096 4097 4098 4099 4100
2820 atoms in group subset_Layer1
group subset_Layer1 id 4101 4102 4103 4104 4105 4106 4107 4108 4109 4110
2830 atoms in group subset_Layer1
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2840 atoms in group subset_Layer1
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2850 atoms in group subset_Layer1
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2860 atoms in group subset_Layer1
group subset_Layer1 id 4141 4142 4143 4144 4145 4146 4147 4148 4149 4150
2870 atoms in group subset_Layer1
group subset_Layer1 id 4151 4152 4153 4154 4155 4156 4157 4158 4159 4160
2880 atoms in group subset_Layer1
group subset_Layer1 id 4161 4162 4163 4164 4165 4166 4167 4168 4169 4170
2890 atoms in group subset_Layer1
group subset_Layer1 id 4171 4172 4173 4174 4175 4176 4177 4178 4179 4180
2900 atoms in group subset_Layer1
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2910 atoms in group subset_Layer1
group subset_Layer1 id 4191 4192 4193 4194 4195 4196 4197 4198 4199 4200
2920 atoms in group subset_Layer1
group subset_Layer1 id 4201 4202 4203 4204 4205 4206 4207 4208 4209 4210
2930 atoms in group subset_Layer1
group subset_Layer1 id 4211 4212 4213 4214 4215 4216 4217 4218 4219 4220
2940 atoms in group subset_Layer1
group subset_Layer1 id 4221 4222 4223 4224 4225 4226 4227 4228 4229 4230
2950 atoms in group subset_Layer1
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2960 atoms in group subset_Layer1
group subset_Layer1 id 4241 4242 4243 4244 4245 4246 4247 4248 4249 4250
2970 atoms in group subset_Layer1
group subset_Layer1 id 4251 4252 4253 4254 4255 4256 4257 4258 4259 4260
2980 atoms in group subset_Layer1
group subset_Layer1 id 4261 4262 4263 4264 4265 4266 4267 4268 4269 4270
2990 atoms in group subset_Layer1
group subset_Layer1 id 4271 4272 4273 4274 4275 4276 4277 4278 4279 4280
3000 atoms in group subset_Layer1
group subset_Layer1 id 4281 4282 4283 4284 4285 4286 4287 4288 4289 4290
3010 atoms in group subset_Layer1
group subset_Layer1 id 4291 4292 4293 4294 4295 4296 4297 4298 4299 4300
3020 atoms in group subset_Layer1
group subset_Layer1 id 4301 4302 4303 4304 4305 4306 4307 4308 4309 4310
3030 atoms in group subset_Layer1
group subset_Layer1 id 4311 4312 4313 4314 4315 4316 4317 4318 4319 4320
3040 atoms in group subset_Layer1
group subset_Layer1 id 4321 4322 4323 4324 4325 4326 4327 4328 4329 4330
3050 atoms in group subset_Layer1
group subset_Layer1 id 4331 4332 4333 4334 4335 4336 4337 4338 4339 4340
3060 atoms in group subset_Layer1
group subset_Layer1 id 4341 4342 4343 4344 4345 4346 4347 4348 4349 4350
3070 atoms in group subset_Layer1
group subset_Layer1 id 4351 4352 4353 4354 4355 4356 4357 4358 4359 4360
3080 atoms in group subset_Layer1
group subset_Layer1 id 4361 4362 4363 4364 4365 4366 4367 4368 4369 4370
3090 atoms in group subset_Layer1
group subset_Layer1 id 4371 4372 4373 4374 4375 4376 4377 4378 4379 4380
3100 atoms in group subset_Layer1
group subset_Layer1 id 4381 4382 4383 4384 4385 4386 4387 4388 4389 4390
3110 atoms in group subset_Layer1
group subset_Layer1 id 4391 4392 4393 4394 4395 4396 4397 4398 4399 4400
3120 atoms in group subset_Layer1
group subset_Layer1 id 4401 4402 4403 4404 4405 4406 4407 4408 4409 4410
3130 atoms in group subset_Layer1
group subset_Layer1 id 4411 4412 4413 4414 4415 4416 4417 4418 4419 4420
3140 atoms in group subset_Layer1
group subset_Layer1 id 4421 4422 4423 4424 4425 4426 4427 4428 4429 4430
3150 atoms in group subset_Layer1
group subset_Layer1 id 4431 4432 4433 4434 4435 4436 4437 4438 4439 4440
3160 atoms in group subset_Layer1
group subset_Layer1 id 4441 4442 4443 4444 4445 4446 4447 4448 4449 4450
3170 atoms in group subset_Layer1
group subset_Layer1 id 4451 4452 4453 4454 4455 4456 4457 4458 4459 4460
3180 atoms in group subset_Layer1
group subset_Layer1 id 4461 4462 4463 4464 4465 4466 4467 4468 4469 4470
3190 atoms in group subset_Layer1
group subset_Layer1 id 4471 4472 4473 4474 4475 4476 4477 4478 4479 4480
3200 atoms in group subset_Layer1
group subset_Layer1 id 4481 4482 4483 4484 4485 4486 4487 4488 4489 4490
3210 atoms in group subset_Layer1
group subset_Layer1 id 4491 4492 4493 4494 4495 4496 4497 4498 4499 4500
3220 atoms in group subset_Layer1
group subset_Layer1 id 4501 4502 4503 4504 4505 4506 4507 4508 4509 4510
3230 atoms in group subset_Layer1
group subset_Layer1 id 4511 4512 4513 4514 4515 4516 4517 4518 4519 4520
3240 atoms in group subset_Layer1
group subset_Layer1 id 4521 4522 4523 4524 4525 4526 4527 4528 4529 4530
3250 atoms in group subset_Layer1
group subset_Layer1 id 4531 4532 4533 4534 4535 4536 4537 4538 4539 4540
3260 atoms in group subset_Layer1
group subset_Layer1 id 4541 4542 4543 4544 4545 4546 4547 4548 4549 4550
3270 atoms in group subset_Layer1
group subset_Layer1 id 4551 4552 4553 4554 4555 4556 4557 4558 4559 4560
3280 atoms in group subset_Layer1
group subset_Layer1 id 4561 4562 4563 4564 4565 4566 4567 4568 4569 4570
3290 atoms in group subset_Layer1
group subset_Layer1 id 4571 4572 4573 4574 4575 4576 4577 4578 4579 4580
3300 atoms in group subset_Layer1
group subset_Layer1 id 4581 4582 4583 4584 4585 4586 4587 4588 4589 4590
3310 atoms in group subset_Layer1
group subset_Layer1 id 4591 4592 4593 4594 4595 4596 4597 4598 4599 4600
3320 atoms in group subset_Layer1
group subset_Layer1 id 4601 4602 4603 4604 4605 4606 4607 4608 4609 4610
3330 atoms in group subset_Layer1
group subset_Layer1 id 4611 4612 4613 4614 4615 4616 4617 4618 4619 4620
3340 atoms in group subset_Layer1
group subset_Layer1 id 4621 4622 4623 4624 4625 4626 4627 4628 4629 4630
3350 atoms in group subset_Layer1
group subset_Layer1 id 4631 4632 4633 4634 4635 4636 4637 4638 4639 4640
3360 atoms in group subset_Layer1
group subset_Layer1 id 4641 4642 4643 4644 4645 4646 4647 4648 4649 4650
3370 atoms in group subset_Layer1
group subset_Layer1 id 4651 4652 4653 4654 4655 4656 4657 4658 4659 4660
3380 atoms in group subset_Layer1
group subset_Layer1 id 4661 4662 4663 4664 4665 4666 4667 4668 4669 4670
3390 atoms in group subset_Layer1
group subset_Layer1 id 4671 4672 4673 4674 4675 4676 4677 4678 4679 4680
3400 atoms in group subset_Layer1
group subset_Layer1 id 4681 4682 4683 4684 4685 4686 4687 4688 4689 4690
3410 atoms in group subset_Layer1
group subset_Layer1 id 4691 4692 4693 4694 4695 4696 4697 4698 4699 4700
3420 atoms in group subset_Layer1
group subset_Layer1 id 4701 4702 4703 4704 4705 4706 4707 4708 4709 4710
3430 atoms in group subset_Layer1
group subset_Layer1 id 4711 4712 4713 4714 4715 4716 4717 4718 4719 4720
3440 atoms in group subset_Layer1
group subset_Layer1 id 4721 4722 4723 4724 4725 4726 4727 4728 4729 4730
3450 atoms in group subset_Layer1
group subset_Layer1 id 4731 4732 4733 4734 4735 4736 4737 4738 4739 4740
3460 atoms in group subset_Layer1
group subset_Layer1 id 4741 4742 4743 4744 4745 4746 4747 4748 4749 4750
3470 atoms in group subset_Layer1
group subset_Layer1 id 4751 4752 4753 4754 4755 4756 4757 4758 4759 4760
3480 atoms in group subset_Layer1
group subset_Layer1 id 4761 4762 4763 4764 4765 4766 4767 4768 4769 4770
3490 atoms in group subset_Layer1
group subset_Layer1 id 4771 4772 4773 4774 4775 4776 4777 4778 4779 4780
3500 atoms in group subset_Layer1
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3510 atoms in group subset_Layer1
group subset_Layer1 id 4791 4792 4793 4794 4795 4796 4797 4798 4799 4800
3520 atoms in group subset_Layer1
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3530 atoms in group subset_Layer1
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3540 atoms in group subset_Layer1
group subset_Layer1 id 4821 4822 4823 4824 4825 4826 4827 4828 4829 4830
3550 atoms in group subset_Layer1
group subset_Layer1 id 4831 4832 4833 4834 4835 4836 4837 4838 4839 4840
3560 atoms in group subset_Layer1
group subset_Layer1 id 4841 4842 4843 4844 4845 4846 4847 4848 4849 4850
3570 atoms in group subset_Layer1
group subset_Layer1 id 4851 4852 4853 4854 4855 4856 4857 4858 4859 4860
3580 atoms in group subset_Layer1
group subset_Layer1 id 4861 4862 4863 4864 4865 4866 4867 4868 4869 4870
3590 atoms in group subset_Layer1
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3600 atoms in group subset_Layer1
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3610 atoms in group subset_Layer1
group subset_Layer1 id 4891 4892 4893 4894 4895 4896 4897 4898 4899 4900
3620 atoms in group subset_Layer1
group subset_Layer1 id 4901 4902 4903 4904 4905 4906 4907 4908 4909 4910
3630 atoms in group subset_Layer1
group subset_Layer1 id 4911 4912 4913 4914 4915 4916 4917 4918 4919 4920
3640 atoms in group subset_Layer1
group subset_Layer1 id 4921 4922 4923 4924 4925 4926 4927 4928 4929 4930
3650 atoms in group subset_Layer1
group subset_Layer1 id 4931 4932 4933 4934 4935 4936 4937 4938 4939 4940
3660 atoms in group subset_Layer1
group subset_Layer1 id 4941 4942 4943 4944 4945 4946 4947 4948 4949 4950
3670 atoms in group subset_Layer1
group subset_Layer1 id 4951 4952 4953 4954 4955 4956 4957 4958 4959 4960
3680 atoms in group subset_Layer1
group subset_Layer1 id 4961 4962 4963 4964 4965 4966 4967 4968 4969 4970
3690 atoms in group subset_Layer1
group subset_Layer1 id 4971 4972 4973 4974 4975 4976 4977 4978 4979 4980
3700 atoms in group subset_Layer1
group subset_Layer1 id 4981 4982 4983 4984 4985 4986 4987 4988 4989 4990
3710 atoms in group subset_Layer1
group subset_Layer1 id 4991 4992 4993 4994 4995 4996 4997 4998 4999 5000
3720 atoms in group subset_Layer1
group subset_Layer1 id 5001 5002 5003 5004 5005 5006 5007 5008 5009 5010
3730 atoms in group subset_Layer1
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3740 atoms in group subset_Layer1
group subset_Layer1 id 5021 5022 5023 5024 5025 5026 5027 5028 5029 5030
3750 atoms in group subset_Layer1
group subset_Layer1 id 5031 5032 5033 5034 5035 5036 5037 5038 5039 5040
3760 atoms in group subset_Layer1
group subset_Layer1 id 5041 5042 5043 5044 5045 5046 5047 5048 5049 5050
3770 atoms in group subset_Layer1
group subset_Layer1 id 5051 5052 5053 5054 5055 5056 5057 5058 5059 5060
3780 atoms in group subset_Layer1
group subset_Layer1 id 5061 5062 5063 5064 5065 5066 5067 5068 5069 5070
3790 atoms in group subset_Layer1
group subset_Layer1 id 5071 5072 5073 5074 5075 5076 5077 5078 5079 5080
3800 atoms in group subset_Layer1
group subset_Layer1 id 5081 5082 5083 5084 5085 5086 5087 5088 5089 5090
3810 atoms in group subset_Layer1
group subset_Layer1 id 5091 5092 5093 5094 5095 5096 5097 5098 5099 5100
3820 atoms in group subset_Layer1
group subset_Layer1 id 5101 5102 5103 5104 5105 5106 5107 5108 5109 5110
3830 atoms in group subset_Layer1
group subset_Layer1 id 5111 5112 5113 5114 5115 5116 5117 5118 5119 5120
3840 atoms in group subset_Layer1
group subset_Layer1 id 5121 5122 5123 5124 5125 5126 5127 5128 5129 5130
3850 atoms in group subset_Layer1
group subset_Layer1 id 5131 5132 5133 5134 5135 5136 5137 5138 5139 5140
3860 atoms in group subset_Layer1
group subset_Layer1 id 5141 5142 5143 5144 5145 5146 5147 5148 5149 5150
3870 atoms in group subset_Layer1
group subset_Layer1 id 5151 5152 5153 5154 5155 5156 5157 5158 5159 5160
3880 atoms in group subset_Layer1
group subset_Layer1 id 5161 5162 5163 5164 5165 5166 5167 5168 5169 5170
3890 atoms in group subset_Layer1
group subset_Layer1 id 5171 5172 5173 5174 5175 5176 5177 5178 5179 5180
3900 atoms in group subset_Layer1
group subset_Layer1 id 5181 5182 5183 5184 5185 5186 5187 5188 5189 5190
3910 atoms in group subset_Layer1
group subset_Layer1 id 5191 5192 5193 5194 5195 5196 5197 5198 5199 5200
3920 atoms in group subset_Layer1
group subset_Layer1 id 5201 5202 5203 5204 5205 5206 5207 5208 5209 5210
3930 atoms in group subset_Layer1
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3940 atoms in group subset_Layer1
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3950 atoms in group subset_Layer1
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3960 atoms in group subset_Layer1
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3970 atoms in group subset_Layer1
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3980 atoms in group subset_Layer1
group subset_Layer1 id 5261 5262 5263 5264 5265 5266 5267 5268 5269 5270
3990 atoms in group subset_Layer1
group subset_Layer1 id 5271 5272 5273 5274 5275 5276 5277 5278 5279 5280
4000 atoms in group subset_Layer1
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4010 atoms in group subset_Layer1
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4020 atoms in group subset_Layer1
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4030 atoms in group subset_Layer1
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4040 atoms in group subset_Layer1
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4050 atoms in group subset_Layer1
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4060 atoms in group subset_Layer1
group subset_Layer1 id 5341 5342 5343 5344 5345 5346 5347 5348 5349 5350
4070 atoms in group subset_Layer1
group subset_Layer1 id 5351 5352 5353 5354 5355 5356 5357 5358 5359 5360
4080 atoms in group subset_Layer1
group subset_Layer1 id 5361 5362 5363 5364 5365 5366 5367 5368 5369 5370
4090 atoms in group subset_Layer1
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4100 atoms in group subset_Layer1
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4110 atoms in group subset_Layer1
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4120 atoms in group subset_Layer1
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4130 atoms in group subset_Layer1
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4140 atoms in group subset_Layer1
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4150 atoms in group subset_Layer1
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4160 atoms in group subset_Layer1
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4170 atoms in group subset_Layer1
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4180 atoms in group subset_Layer1
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4190 atoms in group subset_Layer1
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4200 atoms in group subset_Layer1
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4210 atoms in group subset_Layer1
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4220 atoms in group subset_Layer1
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4230 atoms in group subset_Layer1
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4240 atoms in group subset_Layer1
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4250 atoms in group subset_Layer1
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4260 atoms in group subset_Layer1
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4270 atoms in group subset_Layer1
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4280 atoms in group subset_Layer1
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4290 atoms in group subset_Layer1
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4300 atoms in group subset_Layer1
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4310 atoms in group subset_Layer1
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4320 atoms in group subset_Layer1
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4330 atoms in group subset_Layer1
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4340 atoms in group subset_Layer1
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4350 atoms in group subset_Layer1
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4360 atoms in group subset_Layer1
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4370 atoms in group subset_Layer1
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4380 atoms in group subset_Layer1
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4390 atoms in group subset_Layer1
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4400 atoms in group subset_Layer1
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4410 atoms in group subset_Layer1
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4420 atoms in group subset_Layer1
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4430 atoms in group subset_Layer1
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4440 atoms in group subset_Layer1
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4450 atoms in group subset_Layer1
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4460 atoms in group subset_Layer1
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4470 atoms in group subset_Layer1
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4480 atoms in group subset_Layer1
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4490 atoms in group subset_Layer1
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4500 atoms in group subset_Layer1
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4510 atoms in group subset_Layer1
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4520 atoms in group subset_Layer1
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4530 atoms in group subset_Layer1
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4540 atoms in group subset_Layer1
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4550 atoms in group subset_Layer1
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4560 atoms in group subset_Layer1
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4570 atoms in group subset_Layer1
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4580 atoms in group subset_Layer1
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4590 atoms in group subset_Layer1
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4600 atoms in group subset_Layer1
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4610 atoms in group subset_Layer1
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4620 atoms in group subset_Layer1
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4630 atoms in group subset_Layer1
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4640 atoms in group subset_Layer1
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4650 atoms in group subset_Layer1
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4660 atoms in group subset_Layer1
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4670 atoms in group subset_Layer1
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4680 atoms in group subset_Layer1
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4690 atoms in group subset_Layer1
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4700 atoms in group subset_Layer1
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4710 atoms in group subset_Layer1
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4720 atoms in group subset_Layer1
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4730 atoms in group subset_Layer1
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4740 atoms in group subset_Layer1
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4750 atoms in group subset_Layer1
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4760 atoms in group subset_Layer1
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4770 atoms in group subset_Layer1
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4780 atoms in group subset_Layer1
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4790 atoms in group subset_Layer1
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4800 atoms in group subset_Layer1
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4810 atoms in group subset_Layer1
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4820 atoms in group subset_Layer1
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4830 atoms in group subset_Layer1
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4840 atoms in group subset_Layer1
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4850 atoms in group subset_Layer1
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4860 atoms in group subset_Layer1
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4870 atoms in group subset_Layer1
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4880 atoms in group subset_Layer1
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4890 atoms in group subset_Layer1
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4900 atoms in group subset_Layer1
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4910 atoms in group subset_Layer1
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4920 atoms in group subset_Layer1
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4930 atoms in group subset_Layer1
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4940 atoms in group subset_Layer1
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4950 atoms in group subset_Layer1
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4960 atoms in group subset_Layer1
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4970 atoms in group subset_Layer1
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4980 atoms in group subset_Layer1
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4990 atoms in group subset_Layer1
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5000 atoms in group subset_Layer1
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5010 atoms in group subset_Layer1
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5020 atoms in group subset_Layer1
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5030 atoms in group subset_Layer1
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5040 atoms in group subset_Layer1
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5050 atoms in group subset_Layer1
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5060 atoms in group subset_Layer1
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5070 atoms in group subset_Layer1
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5080 atoms in group subset_Layer1
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5090 atoms in group subset_Layer1
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5100 atoms in group subset_Layer1
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5110 atoms in group subset_Layer1
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5120 atoms in group subset_Layer1
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5130 atoms in group subset_Layer1
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5140 atoms in group subset_Layer1
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5150 atoms in group subset_Layer1
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5160 atoms in group subset_Layer1
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5170 atoms in group subset_Layer1
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5180 atoms in group subset_Layer1
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5190 atoms in group subset_Layer1
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5200 atoms in group subset_Layer1
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5210 atoms in group subset_Layer1
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5220 atoms in group subset_Layer1
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5230 atoms in group subset_Layer1
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5240 atoms in group subset_Layer1
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5250 atoms in group subset_Layer1
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5260 atoms in group subset_Layer1
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5280 atoms in group subset_Layer1
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5300 atoms in group subset_Layer1
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5310 atoms in group subset_Layer1
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5320 atoms in group subset_Layer1
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5330 atoms in group subset_Layer1
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5340 atoms in group subset_Layer1
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5350 atoms in group subset_Layer1
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5360 atoms in group subset_Layer1
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5380 atoms in group subset_Layer1
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5400 atoms in group subset_Layer1
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5410 atoms in group subset_Layer1
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5420 atoms in group subset_Layer1
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5440 atoms in group subset_Layer1
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5450 atoms in group subset_Layer1
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5460 atoms in group subset_Layer1
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5470 atoms in group subset_Layer1
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5480 atoms in group subset_Layer1
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5490 atoms in group subset_Layer1
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5500 atoms in group subset_Layer1
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5510 atoms in group subset_Layer1
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5520 atoms in group subset_Layer1
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5530 atoms in group subset_Layer1
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5540 atoms in group subset_Layer1
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5550 atoms in group subset_Layer1
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5560 atoms in group subset_Layer1
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5570 atoms in group subset_Layer1
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5580 atoms in group subset_Layer1
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5590 atoms in group subset_Layer1
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5610 atoms in group subset_Layer1
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5620 atoms in group subset_Layer1
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5630 atoms in group subset_Layer1
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5640 atoms in group subset_Layer1
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5650 atoms in group subset_Layer1
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5660 atoms in group subset_Layer1
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5760 atoms in group subset_Layer1
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5980 atoms in group subset_Layer1
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6000 atoms in group subset_Layer1
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6360 atoms in group subset_Layer1
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6380 atoms in group subset_Layer1
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6460 atoms in group subset_Layer1
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6550 atoms in group subset_Layer1
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6560 atoms in group subset_Layer1
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6580 atoms in group subset_Layer1
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6660 atoms in group subset_Layer1
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6670 atoms in group subset_Layer1
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6680 atoms in group subset_Layer1
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6710 atoms in group subset_Layer1
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6750 atoms in group subset_Layer1
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6760 atoms in group subset_Layer1
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6770 atoms in group subset_Layer1
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6780 atoms in group subset_Layer1
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6800 atoms in group subset_Layer1
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6810 atoms in group subset_Layer1
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6820 atoms in group subset_Layer1
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6830 atoms in group subset_Layer1
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6840 atoms in group subset_Layer1
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6850 atoms in group subset_Layer1
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6860 atoms in group subset_Layer1
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6870 atoms in group subset_Layer1
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6880 atoms in group subset_Layer1
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6960 atoms in group subset_Layer1
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6980 atoms in group subset_Layer1
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7000 atoms in group subset_Layer1
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7060 atoms in group subset_Layer1
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group subset_Layer1 id 9371 9372 9373 9374 9375 9376 9377 9378 9379 9380
8100 atoms in group subset_Layer1
group subset_Layer1 id 9381 9382 9383 9384 9385 9386 9387 9388 9389 9390
8110 atoms in group subset_Layer1
group subset_Layer1 id 9391 9392 9393 9394 9395 9396 9397 9398 9399 9400
8120 atoms in group subset_Layer1
group subset_Layer1 id 9401 9402 9403 9404 9405 9406 9407 9408 9409 9410
8130 atoms in group subset_Layer1
group subset_Layer1 id 9411 9412 9413 9414 9415 9416 9417 9418 9419 9420
8140 atoms in group subset_Layer1
group subset_Layer1 id 9421 9422 9423 9424 9425 9426 9427 9428 9429 9430
8150 atoms in group subset_Layer1
group subset_Layer1 id 9431 9432 9433 9434 9435 9436 9437 9438 9439 9440
8160 atoms in group subset_Layer1
group subset_Layer1 id 9441 9442 9443 9444 9445 9446 9447 9448 9449 9450
8170 atoms in group subset_Layer1
group subset_Layer1 id 9451 9452 9453 9454 9455 9456 9457 9458 9459 9460
8180 atoms in group subset_Layer1
group subset_Layer1 id 9461 9462 9463 9464 9465 9466 9467 9468 9469 9470
8190 atoms in group subset_Layer1
group subset_Layer1 id 9471 9472 9473 9474 9475 9476 9477 9478 9479 9480
8200 atoms in group subset_Layer1
group subset_Layer1 id 9481 9482 9483 9484 9485 9486 9487 9488 9489 9490
8210 atoms in group subset_Layer1
group subset_Layer1 id 9491 9492 9493 9494 9495 9496 9497 9498 9499 9500
8220 atoms in group subset_Layer1
group subset_Layer1 id 9501 9502 9503 9504 9505 9506 9507 9508 9509 9510
8230 atoms in group subset_Layer1
group subset_Layer1 id 9511 9512 9513 9514 9515 9516 9517 9518 9519 9520
8240 atoms in group subset_Layer1
group subset_Layer1 id 9521 9522 9523 9524 9525 9526 9527 9528 9529 9530
8250 atoms in group subset_Layer1
group subset_Layer1 id 9531 9532 9533 9534 9535 9536 9537 9538 9539 9540
8260 atoms in group subset_Layer1
group subset_Layer1 id 9541 9542 9543 9544 9545 9546 9547 9548 9549 9550
8270 atoms in group subset_Layer1
group subset_Layer1 id 9551 9552 9553 9554 9555 9556 9557 9558 9559 9560
8280 atoms in group subset_Layer1
group subset_Layer1 id 9561 9562 9563 9564 9565 9566 9567 9568 9569 9570
8290 atoms in group subset_Layer1
group subset_Layer1 id 9571 9572 9573 9574 9575 9576 9577 9578 9579 9580
8300 atoms in group subset_Layer1
group subset_Layer1 id 9581 9582 9583 9584 9585 9586 9587 9588 9589 9590
8310 atoms in group subset_Layer1
group subset_Layer1 id 9591 9592 9593 9594 9595 9596 9597 9598 9599 9600
8320 atoms in group subset_Layer1
group subset_Layer1 id 9601 9602 9603 9604 9605 9606 9607 9608 9609 9610
8330 atoms in group subset_Layer1
group subset_Layer1 id 9611 9612 9613 9614 9615 9616 9617 9618 9619 9620
8340 atoms in group subset_Layer1
group subset_Layer1 id 9621 9622 9623 9624 9625 9626 9627 9628 9629 9630
8350 atoms in group subset_Layer1
group subset_Layer1 id 9631 9632 9633 9634 9635 9636 9637 9638 9639 9640
8360 atoms in group subset_Layer1
group subset_Layer1 id 9641 9642 9643 9644 9645 9646 9647 9648 9649 9650
8370 atoms in group subset_Layer1
group subset_Layer1 id 9651 9652 9653 9654 9655 9656 9657 9658 9659 9660
8380 atoms in group subset_Layer1
group subset_Layer1 id 9661 9662 9663 9664 9665 9666 9667 9668 9669 9670
8390 atoms in group subset_Layer1
group subset_Layer1 id 9671 9672 9673 9674 9675 9676 9677 9678 9679 9680
8400 atoms in group subset_Layer1
group subset_Layer1 id 9681 9682 9683 9684 9685 9686 9687 9688 9689 9690
8410 atoms in group subset_Layer1
group subset_Layer1 id 9691 9692 9693 9694 9695 9696 9697 9698 9699 9700
8420 atoms in group subset_Layer1
group subset_Layer1 id 9701 9702 9703 9704 9705 9706 9707 9708 9709 9710
8430 atoms in group subset_Layer1
group subset_Layer1 id 9711 9712 9713 9714 9715 9716 9717 9718 9719 9720
8440 atoms in group subset_Layer1
group subset_Layer1 id 9721 9722 9723 9724 9725 9726 9727 9728 9729 9730
8450 atoms in group subset_Layer1
group subset_Layer1 id 9731 9732 9733 9734 9735 9736 9737 9738 9739 9740
8460 atoms in group subset_Layer1
group subset_Layer1 id 9741 9742 9743 9744 9745 9746 9747 9748 9749 9750
8470 atoms in group subset_Layer1
group subset_Layer1 id 9751 9752 9753 9754 9755 9756 9757 9758 9759 9760
8480 atoms in group subset_Layer1
group subset_Layer1 id 9761 9762 9763 9764 9765 9766 9767 9768 9769 9770
8490 atoms in group subset_Layer1
group subset_Layer1 id 9771 9772 9773 9774 9775 9776 9777 9778 9779 9780
8500 atoms in group subset_Layer1
group subset_Layer1 id 9781 9782 9783 9784 9785 9786 9787 9788 9789 9790
8510 atoms in group subset_Layer1
group subset_Layer1 id 9791 9792 9793 9794 9795 9796 9797 9798 9799 9800
8520 atoms in group subset_Layer1
group subset_Layer1 id 9801 9802 9803 9804 9805 9806 9807 9808 9809 9810
8530 atoms in group subset_Layer1
group subset_Layer1 id 9811 9812 9813 9814 9815 9816 9817 9818 9819 9820
8540 atoms in group subset_Layer1
group subset_Layer1 id 9821 9822 9823 9824 9825 9826 9827 9828 9829 9830
8550 atoms in group subset_Layer1
group subset_Layer1 id 9831 9832 9833 9834 9835 9836 9837 9838 9839 9840
8560 atoms in group subset_Layer1
group subset_Layer1 id 9841 9842 9843 9844 9845 9846 9847 9848 9849 9850
8570 atoms in group subset_Layer1
group subset_Layer1 id 9851 9852 9853 9854 9855 9856 9857 9858 9859 9860
8580 atoms in group subset_Layer1
group subset_Layer1 id 9861 9862 9863 9864 9865 9866 9867 9868 9869 9870
8590 atoms in group subset_Layer1
group subset_Layer1 id 9871 9872 9873 9874 9875 9876 9877 9878 9879 9880
8600 atoms in group subset_Layer1
group subset_Layer1 id 9881 9882 9883 9884 9885 9886 9887 9888 9889 9890
8610 atoms in group subset_Layer1
group subset_Layer1 id 9891 9892 9893 9894 9895 9896 9897 9898 9899 9900
8620 atoms in group subset_Layer1
group subset_Layer1 id 9901 9902 9903 9904 9905 9906 9907 9908 9909 9910
8630 atoms in group subset_Layer1
group subset_Layer1 id 9911 9912 9913 9914 9915 9916 9917 9918 9919 9920
8640 atoms in group subset_Layer1
group subset_Layer1 id 9921 9922 9923 9924 9925 9926 9927 9928 9929 9930
8650 atoms in group subset_Layer1
group subset_Layer1 id 9931 9932 9933 9934 9935 9936 9937 9938 9939 9940
8660 atoms in group subset_Layer1
group subset_Layer1 id 9941 9942 9943 9944 9945 9946 9947 9948 9949 9950
8670 atoms in group subset_Layer1
group subset_Layer1 id 9951 9952 9953 9954 9955 9956 9957 9958 9959 9960
8680 atoms in group subset_Layer1
group subset_Layer1 id 9961 9962 9963 9964 9965 9966 9967 9968 9969 9970
8690 atoms in group subset_Layer1
group subset_Layer1 id 9971 9972 9973 9974 9975 9976 9977 9978 9979 9980
8700 atoms in group subset_Layer1
group subset_Layer1 id 9981 9982 9983 9984 9985 9986 9987 9988 9989 9990
8710 atoms in group subset_Layer1
group subset_Layer1 id 9991 9992 9993 9994 9995 9996 9997 9998 9999 10000
8720 atoms in group subset_Layer1
group subset_Layer1 id 10001 10002 10003 10004 10005 10006 10007 10008 10009 10010
8730 atoms in group subset_Layer1
group subset_Layer1 id 10011 10012 10013 10014 10015 10016 10017 10018 10019 10020
8740 atoms in group subset_Layer1
group subset_Layer1 id 10021 10022 10023 10024 10025 10026 10027 10028 10029 10030
8750 atoms in group subset_Layer1
group subset_Layer1 id 10031 10032 10033 10034 10035 10036 10037 10038 10039 10040
8760 atoms in group subset_Layer1
group subset_Layer1 id 10041 10042 10043 10044 10045 10046 10047 10048 10049 10050
8770 atoms in group subset_Layer1
group subset_Layer1 id 10051 10052 10053 10054 10055 10056 10057 10058 10059 10060
8780 atoms in group subset_Layer1
group subset_Layer1 id 10061 10062 10063 10064 10065 10066 10067 10068 10069 10070
8790 atoms in group subset_Layer1
group subset_Layer1 id 10071 10072 10073 10074 10075 10076 10077 10078 10079 10080
8800 atoms in group subset_Layer1
group subset_Layer1 id 10081 10082 10083 10084 10085 10086 10087 10088 10089 10090
8810 atoms in group subset_Layer1
group subset_Layer1 id 10091 10092 10093 10094 10095 10096 10097 10098 10099 10100
8820 atoms in group subset_Layer1
group subset_Layer1 id 10101 10102 10103 10104 10105 10106 10107 10108 10109 10110
8830 atoms in group subset_Layer1
group subset_Layer1 id 10111 10112 10113 10114 10115 10116 10117 10118 10119 10120
8840 atoms in group subset_Layer1
group subset_Layer1 id 10121 10122 10123 10124 10125 10126 10127 10128 10129 10130
8850 atoms in group subset_Layer1
group subset_Layer1 id 10131 10132 10133 10134 10135 10136 10137 10138 10139 10140
8860 atoms in group subset_Layer1
group subset_Layer1 id 10141 10142 10143 10144 10145 10146 10147 10148 10149 10150
8870 atoms in group subset_Layer1
group subset_Layer1 id 10151 10152 10153 10154 10155 10156 10157 10158 10159 10160
8880 atoms in group subset_Layer1
group subset_Layer1 id 10161 10162 10163 10164 10165 10166 10167 10168 10169 10170
8890 atoms in group subset_Layer1
group subset_Layer1 id 10171 10172 10173 10174 10175 10176 10177 10178 10179 10180
8900 atoms in group subset_Layer1
group subset_Layer1 id 10181 10182 10183 10184 10185 10186 10187 10188 10189 10190
8910 atoms in group subset_Layer1
group subset_Layer1 id 10191 10192 10193 10194 10195 10196 10197 10198 10199 10200
8920 atoms in group subset_Layer1
group subset_Layer1 id 10201 10202 10203 10204 10205 10206 10207 10208 10209 10210
8930 atoms in group subset_Layer1
group subset_Layer1 id 10211 10212 10213 10214 10215 10216 10217 10218 10219 10220
8940 atoms in group subset_Layer1
group subset_Layer1 id 10221 10222 10223 10224 10225 10226 10227 10228 10229 10230
8950 atoms in group subset_Layer1
group subset_Layer1 id 10231 10232 10233 10234 10235 10236 10237 10238 10239 10240
8960 atoms in group subset_Layer1
group subset_Layer1 id 10241 10242 10243 10244 10245 10246 10247 10248 10249 10250
8970 atoms in group subset_Layer1
group subset_Layer1 id 10251 10252 10253 10254 10255 10256 10257 10258 10259 10260
8980 atoms in group subset_Layer1
group subset_Layer1 id 10261 10262 10263 10264 10265 10266 10267 10268 10269 10270
8990 atoms in group subset_Layer1
group subset_Layer1 id 10271 10272 10273 10274 10275 10276 10277 10278 10279 10280
9000 atoms in group subset_Layer1
group subset_Layer1 id 10281 10282 10283 10284 10285 10286 10287 10288 10289 10290
9010 atoms in group subset_Layer1
group subset_Layer1 id 10291 10292 10293 10294 10295 10296 10297 10298 10299 10300
9020 atoms in group subset_Layer1
group subset_Layer1 id 10301 10302 10303 10304 10305 10306 10307 10308 10309 10310
9030 atoms in group subset_Layer1
group subset_Layer1 id 10311 10312 10313 10314 10315 10316 10317 10318 10319 10320
9040 atoms in group subset_Layer1
group subset_Layer1 id 10321 10322 10323 10324 10325 10326 10327 10328 10329 10330
9050 atoms in group subset_Layer1
group subset_Layer1 id 10331 10332 10333 10334 10335 10336 10337 10338 10339 10340
9060 atoms in group subset_Layer1
group subset_Layer1 id 10341 10342 10343 10344 10345 10346 10347 10348 10349 10350
9070 atoms in group subset_Layer1
group subset_Layer1 id 10351 10352 10353 10354 10355 10356 10357 10358 10359 10360
9080 atoms in group subset_Layer1
group subset_Layer1 id 10361 10362 10363 10364 10365 10366 10367 10368 10369 10370
9090 atoms in group subset_Layer1
group subset_Layer1 id 10371 10372 10373 10374 10375 10376 10377 10378 10379 10380
9100 atoms in group subset_Layer1
group subset_Layer1 id 10381 10382 10383 10384 10385 10386 10387 10388 10389 10390
9110 atoms in group subset_Layer1
group subset_Layer1 id 10391 10392 10393 10394 10395 10396 10397 10398 10399 10400
9120 atoms in group subset_Layer1
group subset_Layer1 id 10401 10402 10403 10404 10405 10406 10407 10408 10409 10410
9130 atoms in group subset_Layer1
group subset_Layer1 id 10411 10412 10413 10414 10415 10416 10417 10418 10419 10420
9140 atoms in group subset_Layer1
group subset_Layer1 id 10421 10422 10423 10424 10425 10426 10427 10428 10429 10430
9150 atoms in group subset_Layer1
group subset_Layer1 id 10431 10432 10433 10434 10435 10436 10437 10438 10439 10440
9160 atoms in group subset_Layer1
group subset_Layer1 id 10441 10442 10443 10444 10445 10446 10447 10448 10449 10450
9170 atoms in group subset_Layer1
group subset_Layer1 id 10451 10452 10453 10454 10455 10456 10457 10458 10459 10460
9180 atoms in group subset_Layer1
group subset_Layer1 id 10461 10462 10463 10464 10465 10466 10467 10468
9188 atoms in group subset_Layer1
log 2.2_Minimization.out
#-------------------------------------------------------------------------------
# Stage 2.2: Minimization
#-------------------------------------------------------------------------------
min_style cg
min_modify dmax 0.05 line fast
reset_timestep 0
thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888)
dump sci all custom 1000 2.2.xyz id mol type q xs ys zs
thermo 100
minimize 0.0 1.0 1000 10000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25491693
grid = 27 27 72
stencil order = 5
estimated absolute RMS force accuracy = 0.0035377437
estimated relative force accuracy = 1.065381e-05
using double precision KISS FFT
3d grid and FFT values/proc = 6400 2187
generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7, bins = 5 5 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton
stencil: half/bin/3d
bin: standard
Setting up cg style minimization ...
Unit style : real
Current step : 0
Per MPI rank memory allocation (min/avg/max) = 12.64 | 13.38 | 13.96 Mbytes
Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz
0 129.42072 3126.2056 18642.359 131377.34 1.3874487 -18432.428 -18165.938 -19328.712 -343.99542 92.952345 0.17068616 -256038.73 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 7.1054274e-13 -1.4210855e-13 -1.4424018e-12
100 44.319977 95.26108 -7394.1071 131377.34 1.3874487 7555.5683 7311.6241 7315.1288 -181.87083 -169.27233 99.621189 -267012.89 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -1.3642421e-12 9.094947e-13 7.6916251e-13
200 9.5788416 49.078458 -7330.1731 131377.34 1.3874487 7557.6476 7279.0034 7153.8682 -209.11096 -60.841228 20.36325 -267321.34 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 1.2061463e-12 -4.6984638e-13 3.9439563e-12
300 5.0049565 36.817472 -7263.994 131377.34 1.3874487 7490.616 7169.259 7132.107 -235.44907 7.8869137 -15.484099 -267461.69 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 3.1701308e-12 7.9536377e-13 -1.5205615e-12
400 4.546457 25.886672 -7119.6261 131377.34 1.3874487 7285.9841 7090.8233 6982.071 -249.757 -6.3808878 28.55499 -267550.29 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 2.0703439e-12 6.790124e-13 4.9560356e-13
500 6.0697484 21.888164 -7089.4072 131377.34 1.3874487 7186.2781 7066.7724 7015.1711 -181.80912 46.662134 41.152353 -267611.28 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -1.9424462e-12 -2.1249669e-12 4.544809e-12
600 1.7138515 11.859681 -7070.3828 131377.34 1.3874487 7167.4894 7038.0715 7005.5876 -179.25298 111.65717 43.608153 -267643.8 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -3.1241676e-12 -3.2063241e-13 1.0818013e-12
700 2.5988526 13.666733 -6993.1273 131377.34 1.3874487 7104.321 6949.4982 6925.5628 -187.57994 121.36178 29.931385 -267655.43 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 1.0280665e-13 2.5770497e-12 6.6080474e-13
800 2.84397 12.600787 -6946.5831 131377.34 1.3874487 7050.3499 6918.4329 6870.9666 -188.94112 123.81951 -6.9223953 -267670.28 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 -2.7400304e-13 -2.1646018e-12 1.8245405e-12
900 1.5856886 9.1643854 -6933.1359 131377.34 1.3874487 7057.8077 6908.6144 6832.9857 -189.26585 127.411 20.709438 -267681.76 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 5.4989346e-13 -1.4821477e-12 -3.0232483e-12
1000 1.2664518 7.9760153 -6899.2736 131377.34 1.3874487 7026.678 6888.407 6782.7358 -176.40571 133.36556 26.187807 -267684.04 32.7352 32.7352 122.6 1.5707963 1.5707963 1.5707963 1.1368684e-13 -2.5512925e-12 -2.6663116e-12
Loop time of 14.7299 on 32 procs for 1000 steps with 10468 atoms
99.0% CPU use with 32 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = max iterations
Energy initial, next-to-last, final =
-256038.734475668 -267683.984843348 -267684.041313183
Force two-norm initial, final = 3126.2056 7.9760153
Force max component initial, final = 129.42072 1.2664518
Final line search alpha, max atom move = 0.0020025297 0.0025361073
Iterations, force evaluations = 1000 1763
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 2.1316 | 7.6771 | 10.891 | 114.9 | 52.12
Bond | 0.0020381 | 0.026882 | 0.039191 | 8.1 | 0.18
Kspace | 2.7125 | 5.957 | 11.568 | 132.0 | 40.44
Neigh | 0.17688 | 0.17766 | 0.17919 | 0.2 | 1.21
Comm | 0.54215 | 0.74057 | 0.80844 | 10.8 | 5.03
Output | 0.0055318 | 0.005542 | 0.0057052 | 0.0 | 0.04
Modify | 0 | 0 | 0 | 0.0 | 0.00
Other | | 0.1452 | | | 0.99
Nlocal: 327.125 ave 406 max 159 min
Histogram: 4 4 0 0 0 0 4 0 6 14
Nghost: 6477.69 ave 7675 max 4397 min
Histogram: 4 4 0 0 4 4 0 0 0 16
Neighs: 160353 ave 228782 max 40796 min
Histogram: 7 1 0 0 4 0 0 0 9 11
Total # of neighbors = 5131282
Ave neighs/atom = 490.18743
Ave special neighs/atom = 1.6709973
Neighbor list builds = 27
Dangerous builds = 0
undump sci
log 2.3_Velocities.out
#-------------------------------------------------------------------------------
# Stage 2.3: Set the initial velocities for $T
#-------------------------------------------------------------------------------
velocity all create 298.2 72489 dist gaussian mom yes rot no
log 2.4_NPT.out
#-------------------------------------------------------------------------------
# Stage 2.4: NPT integration for 2 ns with a timestep of 1 fs
# Temperature 298.2 K
# Pressure 1 atm
#-------------------------------------------------------------------------------
# Fix shake is needed for water in pcff+
fix shaken all shake .0001 20 50000 a 2 b 2
Finding SHAKE clusters ...
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
2812 = # of frozen angles
find clusters CPU = 0.001 seconds
change_box all triclinic
Changing box ...
triclinic box = (0 0 0) to (32.7352 32.7352 122.6) with tilt (0 0 0)
kspace_style pppm 0.00001
reset_timestep 0
thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke
thermo ${Nthermo}
thermo 0
change_box all triclinic
Changing box ...
triclinic box = (0 0 0) to (32.7352 32.7352 122.6) with tilt (0 0 0)
fix 1 movable npt temp 298.2 298.2 100 x 1 1 100 y 1 1 100 z 1 1 100 drag 0 mtk yes nreset 40000
fix 2 movable ave/time 1 199999 200000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1
fix 3 movable ave/time 200 1 200 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt
restart 2000000 2.4.restart
dump sci all custom 200000 2.4.xyz id mol type q xs ys zs
timestep 1
run 2000000
PPPM initialization ...
WARNING: System is not charge neutral, net charge = 0.0151 (../kspace.cpp:325)
using 12-bit tables for long-range coulomb (../kspace.cpp:340)
G vector (1/distance) = 0.25773468
grid = 30 30 72
stencil order = 5
estimated absolute RMS force accuracy = 0.0028701851
estimated relative force accuracy = 8.6434772e-06
using double precision KISS FFT
3d grid and FFT values/proc = 7744 2700
generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 14
ghost atom cutoff = 14
binsize = 7, bins = 5 5 18
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/class2/coul/long, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/tri
bin: standard
Setting up Verlet run ...
Unit style : real
Current step : 0
Time step : 1
SHAKE stats (type/ave/delta/count) on step 0
2 0.999835 0.0768151 8436
2 97.9127 10.4714 2812
Per MPI rank memory allocation (min/avg/max) = 12.53 | 13.29 | 13.78 Mbytes
Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng
0 1e-06 -3679.7441 131377.34 1.3874487 407.74127 6.8704329 28.44581 0 0 31231.189 -32459.496 -292.5633 -270436.1 -271629.09 9303.8814
SHAKE stats (type/ave/delta/count) on step 50000
2 0.970108 0.000208676 8436
2 103.7 0.0237752 2812
SHAKE stats (type/ave/delta/count) on step 100000
2 0.970139 8.8405e-05 8436
2 103.7 0.0100349 2812
SHAKE stats (type/ave/delta/count) on step 150000
2 0.97002 0.000167899 8436
2 103.7 0.0190137 2812
SHAKE stats (type/ave/delta/count) on step 200000
2 0.970065 2.91797e-05 8436
2 103.7 0.00329119 2812
SHAKE stats (type/ave/delta/count) on step 250000
2 0.969996 1.8541e-05 8436
2 103.7 0.0020573 2812
SHAKE stats (type/ave/delta/count) on step 300000
2 0.970033 0.000174073 8436
2 103.7 0.0196874 2812