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LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for hap_crystal-class1
88 atoms
52 bonds
72 angles
0 dihedrals
0 impropers
4 atom types
2 bond types
1 angle types
-4.710700000 4.710700000 xlo xhi
-1.262228261 17.580571739 ylo yhi
0.000000000 6.881400000 zlo zhi
Masses
1 15.999400 # o
2 40.079800 # ca+
3 30.973800 # p
4 1.007970 # ho
Pair Coeffs # lj/cut/coul/long
1 0.2280000124 2.8597848722 # o
2 0.1212351659 2.8129529338 # ca+
3 0.1999976833 3.7417782334 # p
4 0.0000000000 0.0000000000 # ho
Bond Coeffs # harmonic
1 245.2000 1.6100 # o-p
2 493.8480 0.9600 # o-ho
Angle Coeffs # harmonic
1 110.0000 109.5000 # o-p-o
Atoms # full
1 1 1 -0.586700 -1.624219154 8.097696078 1.776747746 0 0 0 # o
2 1 1 -0.587700 1.502039588 5.454548283 5.208548215 0 0 0 # o
3 1 1 -0.588000 -3.948264850 9.582203385 1.698707871 1 0 0 # o
4 1 1 -0.569200 1.017177018 7.836457987 1.655336849 0 0 0 # o
5 1 1 -0.567800 2.128465751 5.133975314 1.682995589 0 0 0 # o
6 1 1 -0.568900 -3.906651937 8.881489521 5.078345256 0 0 0 # o
7 1 1 -0.592600 -0.505405628 6.104981557 0.520103175 0 0 0 # o
8 1 1 -0.597500 4.368060853 4.686240017 0.509230529 0 0 0 # o
9 1 1 -0.592600 -3.159612633 6.680696169 3.970761259 0 0 0 # o
10 1 1 -0.585000 -0.340215093 6.181566449 3.029805285 0 0 0 # o
11 1 1 -0.576100 4.259096511 4.745758541 3.021092421 0 0 0 # o
12 1 1 -0.586400 -3.202135223 6.888148742 6.479770697 0 0 0 # o
13 1 2 1.254900 -2.382573017 9.453046931 0.006968682 0 0 0 # ca+
14 1 2 1.254300 -2.325796023 9.576218139 3.428878127 0 0 0 # ca+
15 1 2 1.217100 -0.076380180 4.079881499 1.745044087 0 0 0 # ca+
16 1 2 1.216100 3.499833731 10.257604097 5.121788234 -1 0 0 # ca+
17 1 2 1.216500 -1.211278300 6.053987274 5.191326594 0 0 0 # ca+
18 1 3 0.479500 -0.385120417 7.101979887 1.743525377 0 0 0 # p
19 1 3 0.481000 3.460425980 4.274945926 1.740130960 0 0 0 # p
20 1 3 0.478800 -3.986908229 7.300465906 5.169344339 0 0 0 # p
21 1 1 -0.865300 -2.357042876 4.080776384 2.022615052 1 0 0 # o
22 1 4 0.265700 -2.359364921 4.085255630 2.987706372 1 0 0 # ho
23 1 1 -0.586700 -3.086480846 0.061475662 5.217447746 1 0 0 # o
24 1 1 -0.587700 3.208660412 2.704623456 1.767848215 0 0 0 # o
25 1 1 -0.588000 -0.762435150 14.895311833 5.139407871 -1 0 0 # o
26 1 1 -0.569200 3.693522982 0.322713752 5.096036849 0 0 0 # o
27 1 1 -0.567800 2.582234249 3.025196425 5.123695589 0 0 0 # o
28 1 1 -0.568900 -0.804048063 -0.722317782 1.637645256 1 0 0 # o
29 1 1 -0.592600 -4.205294372 2.054190182 3.960803175 1 0 0 # o
30 1 1 -0.597500 0.342639147 3.472931722 3.949930529 0 0 0 # o
31 1 1 -0.592600 -1.551087367 1.478475570 0.530061259 1 0 0 # o
32 1 1 -0.585000 -4.370484907 1.977605290 6.470505285 1 0 0 # o
33 1 1 -0.576100 0.451603489 3.413413198 6.461792421 0 0 0 # o
34 1 1 -0.586400 -1.508564777 1.271022997 3.039070697 1 0 0 # o
35 1 2 1.254900 -2.328126983 15.024468286 3.447668682 0 0 0 # ca+
36 1 2 1.254300 -2.384903977 14.901297078 6.869578127 0 0 0 # ca+
37 1 2 1.217100 -4.634319820 4.079290240 5.185744087 1 0 0 # ca+
38 1 2 1.216100 1.210866269 14.219911120 1.681088234 0 0 0 # ca+
39 1 2 1.216500 -3.499421700 2.105184465 1.750626594 1 0 0 # ca+
40 1 3 0.479500 -4.325579583 1.057191852 5.184225377 1 0 0 # p
41 1 3 0.481000 1.250274020 3.884225813 5.180830960 0 0 0 # p
42 1 3 0.478800 -0.723791771 0.858705833 1.728644339 1 0 0 # p
43 1 1 -0.865300 -2.353657124 4.078395355 5.463315052 0 0 0 # o
44 1 4 0.265700 -2.351335079 4.073916109 6.428406372 0 0 0 # ho
45 1 1 -0.586700 1.624219154 8.220647401 5.104652254 0 0 0 # o
46 1 1 -0.587700 -1.502039588 10.863795195 1.672851785 0 0 0 # o
47 1 1 -0.588000 3.948264850 6.736140093 5.182692129 -1 0 0 # o
48 1 1 -0.569200 -1.017177018 8.481885491 5.226063151 0 0 0 # o
49 1 1 -0.567800 -2.128465751 11.184368164 5.198404411 0 0 0 # o
50 1 1 -0.568900 3.906651937 7.436853957 1.803054744 0 0 0 # o
51 1 1 -0.592600 0.505405628 10.213361921 6.361296825 0 0 0 # o
52 1 1 -0.597500 -4.368060853 11.632103462 6.372169471 0 0 0 # o
53 1 1 -0.592600 3.159612633 9.637647309 2.910638741 0 0 0 # o
54 1 1 -0.585000 0.340215093 10.136777029 3.851594715 0 0 0 # o
55 1 1 -0.576100 -4.259096511 11.572584937 3.860307579 0 0 0 # o
56 1 1 -0.586400 3.202135223 9.430194736 0.401629303 0 0 0 # o
57 1 2 1.254900 2.382573017 6.865296547 6.874431318 0 0 0 # ca+
58 1 2 1.254300 2.325796023 6.742125339 3.452521873 0 0 0 # ca+
59 1 2 1.217100 0.076380180 12.238461979 5.136355913 0 0 0 # ca+
60 1 2 1.216100 -3.499833731 6.060739381 1.759611766 1 0 0 # ca+
61 1 2 1.216500 1.211278300 10.264356204 1.690073406 0 0 0 # ca+
62 1 3 0.479500 0.385120417 9.216363591 5.137874623 0 0 0 # p
63 1 3 0.481000 -3.460425980 12.043397553 5.141269040 0 0 0 # p
64 1 3 0.478800 3.986908229 9.017877573 1.712055661 0 0 0 # p
65 1 1 -0.865300 2.357042876 12.237567095 4.858784948 -1 0 0 # o
66 1 4 0.265700 2.359364921 12.233087848 3.893693628 -1 0 0 # ho
67 1 1 -0.586700 3.086480846 16.256867817 1.663952254 -1 0 0 # o
68 1 1 -0.587700 -3.208660412 13.613720023 5.113551785 0 0 0 # o
69 1 1 -0.588000 0.762435150 1.423031646 1.741992129 1 0 0 # o
70 1 1 -0.569200 -3.693522982 15.995629726 1.785363151 0 0 0 # o
71 1 1 -0.567800 -2.582234249 13.293147054 1.757704411 0 0 0 # o
72 1 1 -0.568900 0.804048063 17.040661261 5.243754744 -1 0 0 # o
73 1 1 -0.592600 4.205294372 14.264153297 2.920596825 -1 0 0 # o
74 1 1 -0.597500 -0.342639147 12.845411756 2.931469471 0 0 0 # o
75 1 1 -0.592600 1.551087367 14.839867909 6.351338741 -1 0 0 # o
76 1 1 -0.585000 4.370484907 14.340738188 0.410894715 -1 0 0 # o
77 1 1 -0.576100 -0.451603489 12.904930280 0.419607579 0 0 0 # o
78 1 1 -0.586400 1.508564777 15.047320482 3.842329303 -1 0 0 # o
79 1 2 1.254900 2.328126983 1.293875192 3.433731318 0 0 0 # ca+
80 1 2 1.254300 2.384903977 1.417046400 0.011821873 0 0 0 # ca+
81 1 2 1.217100 4.634319820 12.239053239 1.695655913 -1 0 0 # ca+
82 1 2 1.216100 -1.210866269 2.098432358 5.200311766 0 0 0 # ca+
83 1 2 1.216500 3.499421700 14.213159014 5.130773406 -1 0 0 # ca+
84 1 3 0.479500 4.325579583 15.261151626 1.697174623 -1 0 0 # p
85 1 3 0.481000 -1.250274020 12.434117665 1.700569040 0 0 0 # p
86 1 3 0.478800 0.723791771 15.459637645 5.152755661 -1 0 0 # p
87 1 1 -0.865300 2.353657124 12.239948123 1.418084948 0 0 0 # o
88 1 4 0.265700 2.351335079 12.244427370 0.452993628 0 0 0 # ho
Bonds
1 1 1 18
2 1 2 41
3 1 3 64
4 1 4 18
5 1 5 19
6 1 6 20
7 1 7 18
8 1 8 19
9 1 9 20
10 1 10 18
11 1 11 19
12 1 12 20
13 1 24 19
14 1 47 20
15 2 21 22
16 1 23 40
17 1 25 86
18 1 26 40
19 1 27 41
20 1 28 42
21 1 29 40
22 1 30 41
23 1 31 42
24 1 32 40
25 1 33 41
26 1 34 42
27 1 69 42
28 2 43 44
29 1 45 62
30 1 46 85
31 1 48 62
32 1 49 63
33 1 50 64
34 1 51 62
35 1 52 63
36 1 53 64
37 1 54 62
38 1 55 63
39 1 56 64
40 1 68 63
41 2 65 66
42 1 67 84
43 1 70 84
44 1 71 85
45 1 72 86
46 1 73 84
47 1 74 85
48 1 75 86
49 1 76 84
50 1 77 85
51 1 78 86
52 2 87 88
Angles
1 1 4 18 7
2 1 4 18 1
3 1 4 18 10
4 1 7 18 1
5 1 7 18 10
6 1 1 18 10
7 1 8 19 24
8 1 8 19 5
9 1 8 19 11
10 1 24 19 5
11 1 24 19 11
12 1 5 19 11
13 1 12 20 47
14 1 12 20 6
15 1 12 20 9
16 1 47 20 6
17 1 47 20 9
18 1 6 20 9
19 1 26 40 29
20 1 26 40 23
21 1 26 40 32
22 1 29 40 23
23 1 29 40 32
24 1 23 40 32
25 1 30 41 2
26 1 30 41 27
27 1 30 41 33
28 1 2 41 27
29 1 2 41 33
30 1 27 41 33
31 1 34 42 69
32 1 34 42 28
33 1 34 42 31
34 1 69 42 28
35 1 69 42 31
36 1 28 42 31
37 1 48 62 51
38 1 48 62 45
39 1 48 62 54
40 1 51 62 45
41 1 51 62 54
42 1 45 62 54
43 1 52 63 68
44 1 52 63 49
45 1 52 63 55
46 1 68 63 49
47 1 68 63 55
48 1 49 63 55
49 1 56 64 3
50 1 56 64 50
51 1 56 64 53
52 1 3 64 50
53 1 3 64 53
54 1 50 64 53
55 1 70 84 73
56 1 70 84 67
57 1 70 84 76
58 1 73 84 67
59 1 73 84 76
60 1 67 84 76
61 1 74 85 46
62 1 74 85 71
63 1 74 85 77
64 1 46 85 71
65 1 46 85 77
66 1 71 85 77
67 1 78 86 25
68 1 78 86 72
69 1 78 86 75
70 1 25 86 72
71 1 25 86 75
72 1 72 86 75