forked from lijiext/lammps
329 lines
15 KiB
Plaintext
329 lines
15 KiB
Plaintext
LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for hap_crystal-class2b
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88 atoms
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52 bonds
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72 angles
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0 dihedrals
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48 impropers
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4 atom types
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2 bond types
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1 angle types
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1 improper types
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-4.710700000 4.710700000 xlo xhi
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-1.262228261 17.580571739 ylo yhi
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0.000000000 6.881400000 zlo zhi
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Masses
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1 15.999400 # o
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2 40.080000 # ca+
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3 30.973800 # p
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4 1.007970 # ho
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Pair Coeffs # lj/class2/coul/long
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1 0.2400000000 3.5350000000 # o
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2 0.3015000000 3.9800000000 # ca+
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3 0.2150000000 4.2950000000 # p
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4 0.0130000000 1.0980000000 # ho
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Bond Coeffs # class2
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1 1.6100 245.2000 0.0000 0.0000 # o-p
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2 0.9650 532.5062 -1282.9050 2004.7658 # o-ho
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Angle Coeffs # class2
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1 109.0000 45.0000 0.0000 0.0000 # o-p-o
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Improper Coeffs # class2
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1 0.0000 0.0000
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BondBond Coeffs
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1 0.0000 1.6100 1.6100
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BondAngle Coeffs
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1 0.0000 0.0000 1.6100 1.6100
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AngleAngle Coeffs
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1 0.0000 0.0000 0.0000 109.0000 109.0000 109.0000
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Atoms # full
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1 1 1 -0.586700 -1.624219154 8.097696078 1.776747746 0 0 0 # o
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2 1 1 -0.587700 1.502039588 5.454548283 5.208548215 0 0 0 # o
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3 1 1 -0.588000 -3.948264850 9.582203385 1.698707871 1 0 0 # o
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4 1 1 -0.569200 1.017177018 7.836457987 1.655336849 0 0 0 # o
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5 1 1 -0.567800 2.128465751 5.133975314 1.682995589 0 0 0 # o
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6 1 1 -0.568900 -3.906651937 8.881489521 5.078345256 0 0 0 # o
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7 1 1 -0.592600 -0.505405628 6.104981557 0.520103175 0 0 0 # o
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8 1 1 -0.597500 4.368060853 4.686240017 0.509230529 0 0 0 # o
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9 1 1 -0.592600 -3.159612633 6.680696169 3.970761259 0 0 0 # o
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10 1 1 -0.585000 -0.340215093 6.181566449 3.029805285 0 0 0 # o
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11 1 1 -0.576100 4.259096511 4.745758541 3.021092421 0 0 0 # o
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12 1 1 -0.586400 -3.202135223 6.888148742 6.479770697 0 0 0 # o
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13 1 2 1.254900 -2.382573017 9.453046931 0.006968682 0 0 0 # ca+
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14 1 2 1.254300 -2.325796023 9.576218139 3.428878127 0 0 0 # ca+
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15 1 2 1.217100 -0.076380180 4.079881499 1.745044087 0 0 0 # ca+
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16 1 2 1.216100 3.499833731 10.257604097 5.121788234 -1 0 0 # ca+
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17 1 2 1.216500 -1.211278300 6.053987274 5.191326594 0 0 0 # ca+
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18 1 3 0.479500 -0.385120417 7.101979887 1.743525377 0 0 0 # p
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19 1 3 0.481000 3.460425980 4.274945926 1.740130960 0 0 0 # p
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20 1 3 0.478800 -3.986908229 7.300465906 5.169344339 0 0 0 # p
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21 1 1 -0.865300 -2.357042876 4.080776384 2.022615052 1 0 0 # o
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22 1 4 0.265700 -2.359364921 4.085255630 2.987706372 1 0 0 # ho
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23 1 1 -0.586700 -3.086480846 0.061475662 5.217447746 1 0 0 # o
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24 1 1 -0.587700 3.208660412 2.704623456 1.767848215 0 0 0 # o
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25 1 1 -0.588000 -0.762435150 14.895311833 5.139407871 -1 0 0 # o
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26 1 1 -0.569200 3.693522982 0.322713752 5.096036849 0 0 0 # o
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27 1 1 -0.567800 2.582234249 3.025196425 5.123695589 0 0 0 # o
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28 1 1 -0.568900 -0.804048063 -0.722317782 1.637645256 1 0 0 # o
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29 1 1 -0.592600 -4.205294372 2.054190182 3.960803175 1 0 0 # o
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30 1 1 -0.597500 0.342639147 3.472931722 3.949930529 0 0 0 # o
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31 1 1 -0.592600 -1.551087367 1.478475570 0.530061259 1 0 0 # o
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32 1 1 -0.585000 -4.370484907 1.977605290 6.470505285 1 0 0 # o
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33 1 1 -0.576100 0.451603489 3.413413198 6.461792421 0 0 0 # o
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34 1 1 -0.586400 -1.508564777 1.271022997 3.039070697 1 0 0 # o
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35 1 2 1.254900 -2.328126983 15.024468286 3.447668682 0 0 0 # ca+
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36 1 2 1.254300 -2.384903977 14.901297078 6.869578127 0 0 0 # ca+
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37 1 2 1.217100 -4.634319820 4.079290240 5.185744087 1 0 0 # ca+
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38 1 2 1.216100 1.210866269 14.219911120 1.681088234 0 0 0 # ca+
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39 1 2 1.216500 -3.499421700 2.105184465 1.750626594 1 0 0 # ca+
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40 1 3 0.479500 -4.325579583 1.057191852 5.184225377 1 0 0 # p
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41 1 3 0.481000 1.250274020 3.884225813 5.180830960 0 0 0 # p
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42 1 3 0.478800 -0.723791771 0.858705833 1.728644339 1 0 0 # p
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43 1 1 -0.865300 -2.353657124 4.078395355 5.463315052 0 0 0 # o
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44 1 4 0.265700 -2.351335079 4.073916109 6.428406372 0 0 0 # ho
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45 1 1 -0.586700 1.624219154 8.220647401 5.104652254 0 0 0 # o
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46 1 1 -0.587700 -1.502039588 10.863795195 1.672851785 0 0 0 # o
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47 1 1 -0.588000 3.948264850 6.736140093 5.182692129 -1 0 0 # o
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48 1 1 -0.569200 -1.017177018 8.481885491 5.226063151 0 0 0 # o
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49 1 1 -0.567800 -2.128465751 11.184368164 5.198404411 0 0 0 # o
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50 1 1 -0.568900 3.906651937 7.436853957 1.803054744 0 0 0 # o
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51 1 1 -0.592600 0.505405628 10.213361921 6.361296825 0 0 0 # o
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52 1 1 -0.597500 -4.368060853 11.632103462 6.372169471 0 0 0 # o
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53 1 1 -0.592600 3.159612633 9.637647309 2.910638741 0 0 0 # o
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54 1 1 -0.585000 0.340215093 10.136777029 3.851594715 0 0 0 # o
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55 1 1 -0.576100 -4.259096511 11.572584937 3.860307579 0 0 0 # o
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56 1 1 -0.586400 3.202135223 9.430194736 0.401629303 0 0 0 # o
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57 1 2 1.254900 2.382573017 6.865296547 6.874431318 0 0 0 # ca+
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58 1 2 1.254300 2.325796023 6.742125339 3.452521873 0 0 0 # ca+
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59 1 2 1.217100 0.076380180 12.238461979 5.136355913 0 0 0 # ca+
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60 1 2 1.216100 -3.499833731 6.060739381 1.759611766 1 0 0 # ca+
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61 1 2 1.216500 1.211278300 10.264356204 1.690073406 0 0 0 # ca+
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62 1 3 0.479500 0.385120417 9.216363591 5.137874623 0 0 0 # p
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63 1 3 0.481000 -3.460425980 12.043397553 5.141269040 0 0 0 # p
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64 1 3 0.478800 3.986908229 9.017877573 1.712055661 0 0 0 # p
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65 1 1 -0.865300 2.357042876 12.237567095 4.858784948 -1 0 0 # o
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66 1 4 0.265700 2.359364921 12.233087848 3.893693628 -1 0 0 # ho
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67 1 1 -0.586700 3.086480846 16.256867817 1.663952254 -1 0 0 # o
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68 1 1 -0.587700 -3.208660412 13.613720023 5.113551785 0 0 0 # o
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69 1 1 -0.588000 0.762435150 1.423031646 1.741992129 1 0 0 # o
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70 1 1 -0.569200 -3.693522982 15.995629726 1.785363151 0 0 0 # o
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71 1 1 -0.567800 -2.582234249 13.293147054 1.757704411 0 0 0 # o
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72 1 1 -0.568900 0.804048063 17.040661261 5.243754744 -1 0 0 # o
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73 1 1 -0.592600 4.205294372 14.264153297 2.920596825 -1 0 0 # o
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74 1 1 -0.597500 -0.342639147 12.845411756 2.931469471 0 0 0 # o
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75 1 1 -0.592600 1.551087367 14.839867909 6.351338741 -1 0 0 # o
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76 1 1 -0.585000 4.370484907 14.340738188 0.410894715 -1 0 0 # o
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77 1 1 -0.576100 -0.451603489 12.904930280 0.419607579 0 0 0 # o
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78 1 1 -0.586400 1.508564777 15.047320482 3.842329303 -1 0 0 # o
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79 1 2 1.254900 2.328126983 1.293875192 3.433731318 0 0 0 # ca+
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80 1 2 1.254300 2.384903977 1.417046400 0.011821873 0 0 0 # ca+
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81 1 2 1.217100 4.634319820 12.239053239 1.695655913 -1 0 0 # ca+
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82 1 2 1.216100 -1.210866269 2.098432358 5.200311766 0 0 0 # ca+
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83 1 2 1.216500 3.499421700 14.213159014 5.130773406 -1 0 0 # ca+
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84 1 3 0.479500 4.325579583 15.261151626 1.697174623 -1 0 0 # p
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85 1 3 0.481000 -1.250274020 12.434117665 1.700569040 0 0 0 # p
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86 1 3 0.478800 0.723791771 15.459637645 5.152755661 -1 0 0 # p
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87 1 1 -0.865300 2.353657124 12.239948123 1.418084948 0 0 0 # o
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88 1 4 0.265700 2.351335079 12.244427370 0.452993628 0 0 0 # ho
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Bonds
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1 1 1 18
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2 1 2 41
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3 1 3 64
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4 1 4 18
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5 1 5 19
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6 1 6 20
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7 1 7 18
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8 1 8 19
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9 1 9 20
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10 1 10 18
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11 1 11 19
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12 1 12 20
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13 1 24 19
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14 1 47 20
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15 2 21 22
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16 1 23 40
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17 1 25 86
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18 1 26 40
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19 1 27 41
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20 1 28 42
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21 1 29 40
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22 1 30 41
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23 1 31 42
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24 1 32 40
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25 1 33 41
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26 1 34 42
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27 1 69 42
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28 2 43 44
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29 1 45 62
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30 1 46 85
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31 1 48 62
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32 1 49 63
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33 1 50 64
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34 1 51 62
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35 1 52 63
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36 1 53 64
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37 1 54 62
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38 1 55 63
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39 1 56 64
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40 1 68 63
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41 2 65 66
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42 1 67 84
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43 1 70 84
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44 1 71 85
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45 1 72 86
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46 1 73 84
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47 1 74 85
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48 1 75 86
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49 1 76 84
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50 1 77 85
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51 1 78 86
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52 2 87 88
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Angles
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1 1 4 18 7
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2 1 4 18 1
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3 1 4 18 10
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4 1 7 18 1
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5 1 7 18 10
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6 1 1 18 10
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7 1 8 19 24
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8 1 8 19 5
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9 1 8 19 11
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10 1 24 19 5
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11 1 24 19 11
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12 1 5 19 11
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13 1 12 20 47
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14 1 12 20 6
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15 1 12 20 9
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16 1 47 20 6
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17 1 47 20 9
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18 1 6 20 9
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19 1 26 40 29
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20 1 26 40 23
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21 1 26 40 32
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22 1 29 40 23
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23 1 29 40 32
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24 1 23 40 32
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25 1 30 41 2
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26 1 30 41 27
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27 1 30 41 33
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28 1 2 41 27
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29 1 2 41 33
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30 1 27 41 33
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31 1 34 42 69
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32 1 34 42 28
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33 1 34 42 31
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34 1 69 42 28
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35 1 69 42 31
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36 1 28 42 31
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37 1 48 62 51
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38 1 48 62 45
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39 1 48 62 54
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40 1 51 62 45
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41 1 51 62 54
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42 1 45 62 54
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43 1 52 63 68
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44 1 52 63 49
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45 1 52 63 55
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46 1 68 63 49
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47 1 68 63 55
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48 1 49 63 55
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49 1 56 64 3
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50 1 56 64 50
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51 1 56 64 53
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52 1 3 64 50
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53 1 3 64 53
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54 1 50 64 53
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55 1 70 84 73
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56 1 70 84 67
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57 1 70 84 76
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58 1 73 84 67
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59 1 73 84 76
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60 1 67 84 76
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61 1 74 85 46
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62 1 74 85 71
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63 1 74 85 77
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64 1 46 85 71
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65 1 46 85 77
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66 1 71 85 77
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67 1 78 86 25
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68 1 78 86 72
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69 1 78 86 75
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70 1 25 86 72
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71 1 25 86 75
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72 1 72 86 75
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Impropers
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1 1 4 18 7 1
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2 1 4 18 7 10
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3 1 4 18 1 10
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4 1 7 18 1 10
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5 1 8 19 24 5
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6 1 8 19 24 11
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7 1 8 19 5 11
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8 1 24 19 5 11
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9 1 12 20 47 6
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10 1 12 20 47 9
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11 1 12 20 6 9
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12 1 47 20 6 9
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13 1 26 40 29 23
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14 1 26 40 29 32
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15 1 26 40 23 32
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16 1 29 40 23 32
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17 1 30 41 2 27
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18 1 30 41 2 33
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19 1 30 41 27 33
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20 1 2 41 27 33
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21 1 34 42 69 28
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22 1 34 42 69 31
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23 1 34 42 28 31
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24 1 69 42 28 31
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25 1 48 62 51 45
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26 1 48 62 51 54
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27 1 48 62 45 54
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28 1 51 62 45 54
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29 1 52 63 68 49
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30 1 52 63 68 55
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31 1 52 63 49 55
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32 1 68 63 49 55
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33 1 56 64 3 50
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34 1 56 64 3 53
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35 1 56 64 50 53
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36 1 3 64 50 53
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37 1 70 84 73 67
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38 1 70 84 73 76
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39 1 70 84 67 76
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40 1 73 84 67 76
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41 1 74 85 46 71
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42 1 74 85 46 77
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43 1 74 85 71 77
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44 1 46 85 71 77
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45 1 78 86 25 72
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46 1 78 86 25 75
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47 1 78 86 72 75
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48 1 25 86 72 75
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