forked from lijiext/lammps
193 lines
4.2 KiB
Plaintext
193 lines
4.2 KiB
Plaintext
LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 13
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12 atoms
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2 atom types
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12 bonds
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2 bond types
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18 angles
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2 angle types
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24 dihedrals
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3 dihedral types
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6 impropers
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1 improper types
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-1.4180000000000000e-02 9.9858200000000004e+00 xlo xhi
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-0.0000000000000000e+00 1.0000000000000000e+01 ylo yhi
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-1.0000000000000000e+01 0.0000000000000000e+00 zlo zhi
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Masses
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1 1.00797
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2 12.0112
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Pair Coeffs
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1 0.02 2.995
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2 0.064 4.01
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Bond Coeffs
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1 1.0982 372.825 -803.453 894.317
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2 1.417 470.836 -627.618 1327.63
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Angle Coeffs
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1 117.94 35.1558 -12.4682 0
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2 118.9 61.0226 -34.9931 0
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BondBond Coeffs
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1 1.0795 1.0982 1.417
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2 68.2856 1.417 1.417
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BondAngle Coeffs
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1 24.2183 20.0033 1.0982 1.417
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2 28.8708 28.8708 1.417 1.417
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Dihedral Coeffs
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1 0 0 3.9661 0 0 0
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2 0 0 1.8769 0 0 0
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3 8.3667 0 1.1932 0 0 0
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AngleAngleTorsion Coeffs
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1 -4.8141 117.94 118.9
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2 0.3598 117.94 117.94
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3 0 118.9 118.9
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EndBondTorsion Coeffs
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1 0 -0.4669 0 0 -6.8958 0 1.0982 1.417
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2 0 -0.689 0 0 -0.689 0 1.0982 1.0982
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3 -0.1185 6.3204 0 -0.1185 6.3204 0 1.417 1.417
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MiddleBondTorsion Coeffs
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1 0 -1.1521 0 1.417
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2 0 4.8228 0 1.417
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3 27.5989 -2.312 0 1.417
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BondBond13 Coeffs
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1 -6.2741 1.0982 1.417
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2 -1.7077 1.0982 1.0982
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3 53 1.417 1.417
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AngleTorsion Coeffs
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1 0 2.7147 0 0 2.5014 0 117.94 118.9
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2 0 2.4501 0 0 2.4501 0 117.94 117.94
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3 1.9767 1.0239 0 1.9767 1.0239 0 118.9 118.9
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Improper Coeffs
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1 4.8912 0
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AngleAngle Coeffs
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1 0 0 0 117.94 118.9 117.94
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Atoms
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1 1 1 1.0199999999999999e-01 2.4934740594722666e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
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2 1 2 -1.0199999999999999e-01 3.5923803339560756e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0
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3 1 2 -1.0199999999999999e-01 4.2890818316483230e+00 6.2068241003441083e+00 -5.0000000000000000e+00 0 0 0
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4 1 2 -1.0199999999999999e-01 5.6825581683516759e+00 6.2068241003441074e+00 -5.0000000000000000e+00 0 0 0
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5 1 2 -1.0199999999999999e-01 6.3792596660439251e+00 4.9999999999999982e+00 -5.0000000000000000e+00 0 0 0
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6 1 2 -1.0199999999999999e-01 5.6825581683516804e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0
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7 1 2 -1.0199999999999999e-01 4.2890818316483195e+00 3.7931758996558931e+00 -5.0000000000000000e+00 0 0 0
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8 1 1 1.0199999999999999e-01 7.4781659405277336e+00 5.0000000000000000e+00 -5.0000000000000000e+00 0 0 0
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9 1 1 1.0199999999999999e-01 3.7395991894266301e+00 7.1585464568095123e+00 -5.0000000000000000e+00 0 0 0
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10 1 1 1.0199999999999999e-01 6.2320408105733698e+00 7.1585464568095132e+00 -5.0000000000000000e+00 0 0 0
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11 1 1 1.0199999999999999e-01 6.2320408105733698e+00 2.8414535431904864e+00 -5.0000000000000000e+00 0 0 0
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12 1 1 1.0199999999999999e-01 3.7395991894266305e+00 2.8414535431904868e+00 -5.0000000000000000e+00 0 0 0
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Velocities
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1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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Bonds
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1 1 1 2
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2 2 2 3
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3 2 2 7
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4 2 3 4
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5 2 4 5
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6 2 5 6
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7 2 6 7
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8 1 8 5
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9 1 9 3
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10 1 10 4
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11 1 11 6
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12 1 12 7
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Angles
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1 1 1 2 3
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2 1 1 2 7
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3 2 3 2 7
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4 2 2 3 4
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5 1 9 3 2
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6 1 9 3 4
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7 2 3 4 5
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8 1 10 4 3
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9 1 10 4 5
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10 1 8 5 4
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11 2 4 5 6
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12 1 8 5 6
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13 2 5 6 7
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14 1 11 6 5
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15 1 11 6 7
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16 2 2 7 6
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17 1 12 7 2
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18 1 12 7 6
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Dihedrals
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1 1 1 2 3 4
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2 2 1 2 3 9
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3 3 7 2 3 4
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4 1 1 2 7 6
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5 2 1 2 7 12
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6 3 3 2 7 6
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7 1 9 3 2 7
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8 3 2 3 4 5
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9 1 9 3 4 5
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10 2 9 3 4 10
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11 1 10 4 3 2
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12 3 3 4 5 6
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13 2 10 4 5 8
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14 1 10 4 5 6
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15 1 8 5 4 3
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16 3 4 5 6 7
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17 1 8 5 6 7
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18 2 8 5 6 11
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19 1 11 6 5 4
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20 3 5 6 7 2
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21 1 11 6 7 2
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22 2 11 6 7 12
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23 1 12 7 2 3
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24 1 12 7 6 5
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Impropers
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1 1 1 2 3 7
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2 1 9 3 4 2
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3 1 10 4 5 3
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4 1 8 5 4 6
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5 1 11 6 7 5
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6 1 12 7 6 2
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