The total charge in the system is Reading mdf file: supercell.

mdf Building internal coordinate lists WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects WARNING inconsistent # of connects

0.064.

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atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom

7 type o 12 type o 14 type o 23 type o 28 type o 30 type o 39 type o 44 type o 46 type o 55 type o 60 type o 62 type o 71 type o 76 type o 78 type o 87 type o 92 type o 94 type o 103 type o 108 type o 110 type o 119 type o 124 type o 126 type o 171 type o 176 type o 178 type o 187 type o 192 type o 194 type o 203 type o 208 type o 210 type o 219 type o 224 type o 226 type o 235 type o 240 type o 242 type o 251 type o 256 type o 258 type o 267 type o 272 type o 274 type o 283 type o 288 type o 290 type o 335 type o 340 type o 342 type o 351 type o 356 type o 358 type o 367 type o

WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING

inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent

# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #

of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of

connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects

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atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom

372 374 383 388 390 399 404 406 415 420 422 431 436 438 447 452 454 499 504 506 515 520 522 531 536 538 547 552 554 563 568 570 579 584 586 595 600 602 611 616 618 663 668 670 679 684 686 695 700 702 711 716 718 727 732 734 743 748 750 759

type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type type

o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o o

WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING

inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent

# # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # # #

of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of of

connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects

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atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom

764 type o 766 type o 775 type o 780 type o 782 type o 827 type o 832 type o 834 type o 843 type o 848 type o 850 type o 859 type o 864 type o 866 type o 875 type o 880 type o 882 type o 891 type o 896 type o 898 type o 907 type o 912 type o 914 type o 923 type o 928 type o 930 type o 939 type o 944 type o 946 type o 991 type o 996 type o 998 type o 1007 type o 1012 type o 1014 type o 1023 type o 1028 type o 1030 type o 1039 type o 1044 type o 1046 type o 1055 type o 1060 type o 1062 type o 1071 type o 1076 type o 1078 type o 1087 type o 1092 type o 1094 type o 1103 type o 1108 type o 1110 type o 1155 type o 1160 type o 1162 type o 1171 type o 1176 type o 1178 type o 1187 type o

WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING WARNING Number Number Number Number

inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent inconsistent of of of of

# # # # # # # # # # # # # # # # #

of of of of of of of of of of of of of of of of of

connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects connects

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atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom atom

1192 1194 1203 1208 1210 1219 1224 1226 1235 1240 1242 1251 1256 1258 1267 1272 1274

type type type type type type type type type type type type type type type type type

o o o o o o o o o o o o o o o o o

bonds, types = 1792 7 angles, types = 4768 11 dihedrals, types = 13184 11 out-of-planes, types = 64

Reading forcefield file Using higher version of parameters for #atom_types lp version 1.10 Using higher version of parameters for #atom_types ci version 2.00 Using higher version of parameters for #atom_types Na version 2.10 Item Item Item Item Item Item Item #atom_types has 130 entries #equivalence has 129 entries #nonbond has 45 entries #quadratic_bond has 144 entries #quadratic_angle has 234 entries #torsion_1 has 82 entries #out_of_plane has 36 entries

Get parameters for this molecular system Try Atom Equivalences if needed Unable to find angle data for o sz oz Unable to find angle data for sz o mg Unable to find angle data for mg o mg Unable to find angle data for ho oh mg Unable to find angle data for mg oh mg Unable to find angle data for o mg o Unable to find angle data for o mg oh Unable to find angle data for oh mg oh Unable to find torsion data for oz sz o mg Unable to find torsion data for sz o mg o Unable to find torsion data for sz o mg oh Unable to find torsion data for mg o mg o Unable to find torsion data for mg o mg oh Unable to find torsion data for ho oh mg o Unable to find torsion data for ho oh mg oh Unable to find torsion data for mg oh mg o Unable to find torsion data for mg oh mg oh Unable to find oop data for sz o mg mg Check parameters for internal consistency

Writing LAMMPS 2005 data file Writing LAMMPS 2005 data file: supercell.lammps05 Normal program termination