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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10905 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2013-10-30 15:39:57 +00:00
parent 0f1efa0c79
commit a886c8450a
4 changed files with 1351 additions and 0 deletions
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260
tools/msi2lmp/test/reference/hap_crystal-class1.data Normal file
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LAMMPS data file from msi2lmp v3.8 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
2 40.079800
3 30.973800
4 1.007970
Pair Coeffs
1 0.2280000124 2.8597848722
2 0.1212351659 2.8129529338
3 0.1999976833 3.7417782334
4 0.0000000000 0.0000000000
Bond Coeffs
1 245.2000 1.6100
2 493.8480 0.9600
Angle Coeffs
1 110.0000 109.5000
Atoms
1 1 1 -0.586700 -1.624219154 8.097696078 1.776747746 0 0 0
2 1 1 -0.587700 1.502039588 5.454548283 5.208548215 0 0 0
3 1 1 -0.588000 -3.948264850 9.582203385 1.698707871 1 0 0
4 1 1 -0.569200 1.017177018 7.836457987 1.655336849 0 0 0
5 1 1 -0.567800 2.128465751 5.133975314 1.682995589 0 0 0
6 1 1 -0.568900 -3.906651937 8.881489521 5.078345256 0 0 0
7 1 1 -0.592600 -0.505405628 6.104981557 0.520103175 0 0 0
8 1 1 -0.597500 4.368060853 4.686240017 0.509230529 0 0 0
9 1 1 -0.592600 -3.159612633 6.680696169 3.970761259 0 0 0
10 1 1 -0.585000 -0.340215093 6.181566449 3.029805285 0 0 0
11 1 1 -0.576100 4.259096511 4.745758541 3.021092421 0 0 0
12 1 1 -0.586400 -3.202135223 6.888148742 6.479770697 0 0 0
13 1 2 1.254900 -2.382573017 9.453046931 0.006968682 0 0 0
14 1 2 1.254300 -2.325796023 9.576218139 3.428878127 0 0 0
15 1 2 1.217100 -0.076380180 4.079881499 1.745044087 0 0 0
16 1 2 1.216100 3.499833731 10.257604097 5.121788234 -1 0 0
17 1 2 1.216500 -1.211278300 6.053987274 5.191326594 0 0 0
18 1 3 0.479500 -0.385120417 7.101979887 1.743525377 0 0 0
19 1 3 0.481000 3.460425980 4.274945926 1.740130960 0 0 0
20 1 3 0.478800 -3.986908229 7.300465906 5.169344339 0 0 0
21 1 1 -0.865300 -2.357042876 4.080776384 2.022615052 1 0 0
22 1 4 0.265700 -2.359364921 4.085255630 2.987706372 1 0 0
23 1 1 -0.586700 -3.086480846 0.061475662 5.217447746 1 0 0
24 1 1 -0.587700 3.208660412 2.704623456 1.767848215 0 0 0
25 1 1 -0.588000 -0.762435150 14.895311833 5.139407871 -1 0 0
26 1 1 -0.569200 3.693522982 0.322713752 5.096036849 0 0 0
27 1 1 -0.567800 2.582234249 3.025196425 5.123695589 0 0 0
28 1 1 -0.568900 -0.804048063 -0.722317782 1.637645256 1 0 0
29 1 1 -0.592600 -4.205294372 2.054190182 3.960803175 1 0 0
30 1 1 -0.597500 0.342639147 3.472931722 3.949930529 0 0 0
31 1 1 -0.592600 -1.551087367 1.478475570 0.530061259 1 0 0
32 1 1 -0.585000 -4.370484907 1.977605290 6.470505285 1 0 0
33 1 1 -0.576100 0.451603489 3.413413198 6.461792421 0 0 0
34 1 1 -0.586400 -1.508564777 1.271022997 3.039070697 1 0 0
35 1 2 1.254900 -2.328126983 15.024468286 3.447668682 0 0 0
36 1 2 1.254300 -2.384903977 14.901297078 6.869578127 0 0 0
37 1 2 1.217100 -4.634319820 4.079290240 5.185744087 1 0 0
38 1 2 1.216100 1.210866269 14.219911120 1.681088234 0 0 0
39 1 2 1.216500 -3.499421700 2.105184465 1.750626594 1 0 0
40 1 3 0.479500 -4.325579583 1.057191852 5.184225377 1 0 0
41 1 3 0.481000 1.250274020 3.884225813 5.180830960 0 0 0
42 1 3 0.478800 -0.723791771 0.858705833 1.728644339 1 0 0
43 1 1 -0.865300 -2.353657124 4.078395355 5.463315052 0 0 0
44 1 4 0.265700 -2.351335079 4.073916109 6.428406372 0 0 0
45 1 1 -0.586700 1.624219154 8.220647401 5.104652254 0 0 0
46 1 1 -0.587700 -1.502039588 10.863795195 1.672851785 0 0 0
47 1 1 -0.588000 3.948264850 6.736140093 5.182692129 -1 0 0
48 1 1 -0.569200 -1.017177018 8.481885491 5.226063151 0 0 0
49 1 1 -0.567800 -2.128465751 11.184368164 5.198404411 0 0 0
50 1 1 -0.568900 3.906651937 7.436853957 1.803054744 0 0 0
51 1 1 -0.592600 0.505405628 10.213361921 6.361296825 0 0 0
52 1 1 -0.597500 -4.368060853 11.632103462 6.372169471 0 0 0
53 1 1 -0.592600 3.159612633 9.637647309 2.910638741 0 0 0
54 1 1 -0.585000 0.340215093 10.136777029 3.851594715 0 0 0
55 1 1 -0.576100 -4.259096511 11.572584937 3.860307579 0 0 0
56 1 1 -0.586400 3.202135223 9.430194736 0.401629303 0 0 0
57 1 2 1.254900 2.382573017 6.865296547 6.874431318 0 0 0
58 1 2 1.254300 2.325796023 6.742125339 3.452521873 0 0 0
59 1 2 1.217100 0.076380180 12.238461979 5.136355913 0 0 0
60 1 2 1.216100 -3.499833731 6.060739381 1.759611766 1 0 0
61 1 2 1.216500 1.211278300 10.264356204 1.690073406 0 0 0
62 1 3 0.479500 0.385120417 9.216363591 5.137874623 0 0 0
63 1 3 0.481000 -3.460425980 12.043397553 5.141269040 0 0 0
64 1 3 0.478800 3.986908229 9.017877573 1.712055661 0 0 0
65 1 1 -0.865300 2.357042876 12.237567095 4.858784948 -1 0 0
66 1 4 0.265700 2.359364921 12.233087848 3.893693628 -1 0 0
67 1 1 -0.586700 3.086480846 16.256867817 1.663952254 -1 0 0
68 1 1 -0.587700 -3.208660412 13.613720023 5.113551785 0 0 0
69 1 1 -0.588000 0.762435150 1.423031646 1.741992129 1 0 0
70 1 1 -0.569200 -3.693522982 15.995629726 1.785363151 0 0 0
71 1 1 -0.567800 -2.582234249 13.293147054 1.757704411 0 0 0
72 1 1 -0.568900 0.804048063 17.040661261 5.243754744 -1 0 0
73 1 1 -0.592600 4.205294372 14.264153297 2.920596825 -1 0 0
74 1 1 -0.597500 -0.342639147 12.845411756 2.931469471 0 0 0
75 1 1 -0.592600 1.551087367 14.839867909 6.351338741 -1 0 0
76 1 1 -0.585000 4.370484907 14.340738188 0.410894715 -1 0 0
77 1 1 -0.576100 -0.451603489 12.904930280 0.419607579 0 0 0
78 1 1 -0.586400 1.508564777 15.047320482 3.842329303 -1 0 0
79 1 2 1.254900 2.328126983 1.293875192 3.433731318 0 0 0
80 1 2 1.254300 2.384903977 1.417046400 0.011821873 0 0 0
81 1 2 1.217100 4.634319820 12.239053239 1.695655913 -1 0 0
82 1 2 1.216100 -1.210866269 2.098432358 5.200311766 0 0 0
83 1 2 1.216500 3.499421700 14.213159014 5.130773406 -1 0 0
84 1 3 0.479500 4.325579583 15.261151626 1.697174623 -1 0 0
85 1 3 0.481000 -1.250274020 12.434117665 1.700569040 0 0 0
86 1 3 0.478800 0.723791771 15.459637645 5.152755661 -1 0 0
87 1 1 -0.865300 2.353657124 12.239948123 1.418084948 0 0 0
88 1 4 0.265700 2.351335079 12.244427370 0.452993628 0 0 0
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

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LAMMPS data file via write_data, version 30 Sep 2013-ICMS, timestep = 16
88 atoms
4 atom types
52 bonds
2 bond types
72 angles
1 angle types
-4.7107000000000001e+00 4.7107000000000001e+00 xlo xhi
-1.2622282610000000e+00 1.7580571739000000e+01 ylo yhi
0.0000000000000000e+00 6.8814000000000002e+00 zlo zhi
Masses
1 15.9994
2 40.0798
3 30.9738
4 1.00797
Pair Coeffs
1 0.228 2.85978
2 0.121235 2.81295
3 0.199998 3.74178
4 0 0
Bond Coeffs
1 245.2 1.61
2 493.848 0.96
Angle Coeffs
1 110 109.5
Atoms
1 1 1 -5.8670000000000000e-01 -1.6619660254413171e+00 8.0613138523125372e+00 1.7873762141594283e+00 0 0 0
2 1 1 -5.8770000000000000e-01 1.4811815425853407e+00 5.4605666698673039e+00 5.2125223602134758e+00 0 0 0
4 1 1 -5.6920000000000004e-01 9.9112268535714076e-01 7.9021533324983775e+00 1.6651615350979496e+00 0 0 0
5 1 1 -5.6779999999999997e-01 2.0796894142398306e+00 5.0819966066370714e+00 1.6620820718904221e+00 0 0 0
7 1 1 -5.9260000000000002e-01 -4.2385027885154469e-01 6.1076654370788077e+00 4.8086884473381686e-01 0 0 0
8 1 1 -5.9750000000000003e-01 4.3333376722968495e+00 4.7091279402881367e+00 4.9353223242973410e-01 0 0 0
9 1 1 -5.9260000000000002e-01 -3.1256963763629915e+00 6.7214565199573428e+00 3.9338541334455721e+00 0 0 0
10 1 1 -5.8499999999999996e-01 -2.4513104692196072e-01 6.1698555806251045e+00 3.0611160084699893e+00 0 0 0
11 1 1 -5.7609999999999995e-01 4.2181949773641465e+00 4.7831658252765301e+00 3.0401454224660709e+00 0 0 0
12 1 1 -5.8640000000000003e-01 -3.1909017667620079e+00 6.9341164704350353e+00 6.4950259467696068e+00 0 0 0
15 1 2 1.2171000000000001e+00 -2.1701179861854349e-02 4.0565486563419686e+00 1.7510339178664873e+00 0 0 0
17 1 2 1.2164999999999999e+00 -1.1688495355514483e+00 6.0351681022835155e+00 5.1696528523931393e+00 0 0 0
18 1 3 4.7949999999999998e-01 -3.7212140253641623e-01 7.1081423915427209e+00 1.7459050101778215e+00 0 0 0
19 1 3 4.8099999999999998e-01 3.4219514786137899e+00 4.2172754360003841e+00 1.7421915059442101e+00 0 0 0
20 1 3 4.7880000000000000e-01 -4.0245477288393250e+00 7.3195399122757934e+00 5.1484654127312162e+00 0 0 0
21 1 1 -8.6529999999999996e-01 -2.3402963507380519e+00 3.9933291637734318e+00 2.0705809970404241e+00 1 0 0
22 1 4 2.6569999999999999e-01 -2.3681042192813839e+00 4.0533819258521566e+00 3.0508413308000546e+00 1 0 0
23 1 1 -5.8670000000000000e-01 -3.0856398058072032e+00 8.5002090628564522e-02 5.2421560025097493e+00 1 0 0
24 1 1 -5.8770000000000000e-01 3.2002441233343148e+00 2.5938298318548965e+00 1.7759156184908536e+00 0 0 0
26 1 1 -5.6920000000000004e-01 3.7450902603861840e+00 2.0622933943177679e-01 5.1323183915406352e+00 0 0 0
27 1 1 -5.6779999999999997e-01 2.6159613383074318e+00 2.9784359222060739e+00 5.0995432417592506e+00 0 0 0
28 1 1 -5.6889999999999996e-01 -7.2551156204397105e-01 -8.0525095360981791e-01 1.6212492438609345e+00 1 0 0
29 1 1 -5.9260000000000002e-01 -4.2823335881494620e+00 2.0187077919405922e+00 3.9381662649972249e+00 1 0 0
30 1 1 -5.9750000000000003e-01 3.1582651143972190e-01 3.3679946891560850e+00 3.9320111554279977e+00 0 0 0
31 1 1 -5.9260000000000002e-01 -1.4413564275314534e+00 1.4588440645067258e+00 5.3149704386675667e-01 1 0 0
32 1 1 -5.8499999999999996e-01 -4.4197894146349954e+00 1.9505741208421887e+00 6.4942123725734291e+00 1 0 0
33 1 1 -5.7609999999999995e-01 4.4690781404106777e-01 3.2774507573081566e+00 6.5024356450477478e+00 0 0 0
34 1 1 -5.8640000000000003e-01 -1.4349079766138693e+00 1.2824793179980019e+00 2.9808878203761076e+00 1 0 0
37 1 2 1.2171000000000001e+00 4.6904103211446140e+00 4.2572612327744928e+00 5.1892198070628002e+00 0 0 0
39 1 2 1.2164999999999999e+00 -3.4062473523227217e+00 1.9045377488569610e+00 1.7359820462231867e+00 1 0 0
40 1 3 4.7949999999999998e-01 -4.3466446789614119e+00 1.0432474485325323e+00 5.1984054653217404e+00 1 0 0
41 1 3 4.8099999999999998e-01 1.2460007956207433e+00 3.8338373459000881e+00 5.1868319526874647e+00 0 0 0
42 1 3 4.7880000000000000e-01 -6.0584933659414719e-01 8.2582440312957062e-01 1.7017420103625329e+00 1 0 0
43 1 1 -8.6529999999999996e-01 -2.3524426776825536e+00 3.9826137711691603e+00 5.5196977581843951e+00 0 0 0
44 1 4 2.6569999999999999e-01 -2.3524133667996954e+00 4.0427923833709443e+00 6.4987506301053655e+00 0 0 0
47 1 1 -5.8799999999999997e-01 3.9139377040367895e+00 6.7185533151664876e+00 5.1643775401774050e+00 -1 0 0
50 1 1 -5.6889999999999996e-01 3.9919999130356678e+00 7.4127392670891386e+00 1.8086236809033112e+00 0 0 0
57 1 2 1.2548999999999999e+00 2.4022585470262410e+00 6.8597379100829894e+00 8.7402693504072815e-03 0 0 1
58 1 2 1.2543000000000000e+00 2.3016844443555309e+00 6.7536548868201125e+00 3.4292285717146305e+00 0 0 0
60 1 2 1.2161000000000000e+00 -3.4066598586795305e+00 6.0914478034096922e+00 1.7529704216614415e+00 1 0 0
69 1 1 -5.8799999999999997e-01 8.2552457823054959e-01 1.3574844455191049e+00 1.7365463718219041e+00 1 0 0
79 1 2 1.2548999999999999e+00 2.2916383558663096e+00 1.1490682788940800e+00 3.4186135682369936e+00 0 0 0
80 1 2 1.2543000000000000e+00 2.3898608698918684e+00 1.2334742061760955e+00 6.8675826161229070e+00 0 0 -1
82 1 2 1.2161000000000000e+00 -1.4229977666431175e+00 1.8481027042587039e+00 5.1924168804782269e+00 0 0 0
3 1 1 -5.8799999999999997e-01 -3.9139377041101375e+00 9.5997901627180067e+00 1.7170224598332142e+00 1 0 0
6 1 1 -5.6889999999999996e-01 -3.9919999131983235e+00 8.9056042103535695e+00 5.0727763191973336e+00 0 0 0
13 1 2 1.2548999999999999e+00 -2.4022585469919990e+00 9.4586055681454297e+00 6.8726597307247559e+00 0 0 -1
14 1 2 1.2543000000000000e+00 -2.3016844443189486e+00 9.5646885914602162e+00 3.4521714282064684e+00 0 0 0
16 1 2 1.2161000000000000e+00 3.4066598588624539e+00 1.0226895674988416e+01 5.1284295784453526e+00 -1 0 0
25 1 1 -5.8799999999999997e-01 -8.2552457804593582e-01 1.4960859033457965e+01 5.1448536281885069e+00 -1 0 0
35 1 2 1.2548999999999999e+00 -2.2916383557267235e+00 1.5169275199505275e+01 3.4627864317700396e+00 0 0 0
36 1 2 1.2543000000000000e+00 -2.3898608697097874e+00 1.5084869272066374e+01 1.3817383690298612e-02 0 0 1
38 1 2 1.2161000000000000e+00 1.4229977667243519e+00 1.4470240773861237e+01 1.6889831195144644e+00 0 0 0
45 1 1 -5.8670000000000000e-01 1.6619660250161916e+00 8.2570296265881051e+00 5.0940237858964856e+00 0 0 0
46 1 1 -5.8770000000000000e-01 -1.4811815427796617e+00 1.0857776808165314e+01 1.6688776397984573e+00 0 0 0
48 1 1 -5.6920000000000004e-01 -9.9112268505205814e-01 8.4161901457594084e+00 5.2162384648622631e+00 0 0 0
49 1 1 -5.6779999999999997e-01 -2.0796894140638682e+00 1.1236346871297524e+01 5.2193179281610158e+00 0 0 0
51 1 1 -5.9260000000000002e-01 4.2385027882015908e-01 1.0210678040891061e+01 6.4005311551575703e+00 0 0 0
52 1 1 -5.9750000000000003e-01 -4.3333376725839319e+00 1.1609215538192046e+01 6.3878677677166484e+00 0 0 0
53 1 1 -5.9260000000000002e-01 3.1256963765018888e+00 9.5968869579963823e+00 2.9475458664773448e+00 0 0 0
54 1 1 -5.8499999999999996e-01 2.4513104691036161e-01 1.0148487897417727e+01 3.8202839916152103e+00 0 0 0
55 1 1 -5.7609999999999995e-01 -4.2181949775034235e+00 1.1535177652752722e+01 3.8412545773668687e+00 0 0 0
56 1 1 -5.8640000000000003e-01 3.1909017668183259e+00 9.3842270074825578e+00 3.8637405326406138e-01 0 0 0
59 1 2 1.2171000000000001e+00 2.1701179952454339e-02 1.2261794821865701e+01 5.1303660820985240e+00 0 0 0
61 1 2 1.2164999999999999e+00 1.1688495356099855e+00 1.0283175375774409e+01 1.7117471475727739e+00 0 0 0
62 1 3 4.7949999999999998e-01 3.7212140273483368e-01 9.2102010860818737e+00 5.1354949897961157e+00 0 0 0
63 1 3 4.8099999999999998e-01 -3.4219514788624363e+00 1.2101068043061483e+01 5.1392084941967111e+00 0 0 0
64 1 3 4.7880000000000000e-01 4.0245477287365876e+00 8.9988035676225095e+00 1.7329345872893140e+00 0 0 0
65 1 1 -8.6529999999999996e-01 2.3402963506551409e+00 1.2325014314949922e+01 4.8108190029697138e+00 -1 0 0
66 1 4 2.6569999999999999e-01 2.3681042193531927e+00 1.2264961552245151e+01 3.8305586692554128e+00 -1 0 0
67 1 1 -5.8670000000000000e-01 3.0856398056960770e+00 1.6233341388271281e+01 1.6392439973546116e+00 -1 0 0
68 1 1 -5.8770000000000000e-01 -3.2002441231894005e+00 1.3724513646761944e+01 5.1054843813473747e+00 0 0 0
70 1 1 -5.6920000000000004e-01 -3.7450902601708007e+00 1.6112114139064523e+01 1.7490816083322638e+00 0 0 0
71 1 1 -5.6779999999999997e-01 -2.6159613385566849e+00 1.3339907556530671e+01 1.7818567582599956e+00 0 0 0
72 1 1 -5.6889999999999996e-01 7.2551156200425593e-01 1.7123594432992487e+01 5.2601507561605612e+00 -1 0 0
73 1 1 -5.9260000000000002e-01 4.2823335880026505e+00 1.4299635686932691e+01 2.9432337347590294e+00 -1 0 0
74 1 1 -5.9750000000000003e-01 -3.1582651127794975e-01 1.2950348789025306e+01 2.9493888446997594e+00 0 0 0
75 1 1 -5.9260000000000002e-01 1.4413564274009454e+00 1.4859499414556936e+01 6.3499029559551827e+00 -1 0 0
76 1 1 -5.8499999999999996e-01 4.4197894144161882e+00 1.4367769357591614e+01 3.8718762742538909e-01 -1 0 0
77 1 1 -5.7609999999999995e-01 -4.4690781391582368e-01 1.3040892720924699e+01 3.7896435483630836e-01 0 0 0
78 1 1 -5.8640000000000003e-01 1.4349079765227561e+00 1.5035864161037326e+01 3.9005121797947178e+00 -1 0 0
81 1 2 1.2171000000000001e+00 -4.6904103211689092e+00 1.2061082245638802e+01 1.6921801928358426e+00 0 0 0
83 1 2 1.2164999999999999e+00 3.4062473521654608e+00 1.4413805729933257e+01 5.1454179538670548e+00 -1 0 0
84 1 3 4.7949999999999998e-01 4.3466446790104305e+00 1.5275096029081777e+01 1.6829945350099693e+00 -1 0 0
85 1 3 4.8099999999999998e-01 -1.2460007952877497e+00 1.2484506131867143e+01 1.6945680473010614e+00 0 0 0
86 1 3 4.7880000000000000e-01 6.0584933653353157e-01 1.5492519074137352e+01 5.1796579897248307e+00 -1 0 0
87 1 1 -8.6529999999999996e-01 2.3524426776530132e+00 1.2335729707015494e+01 1.3617022418752929e+00 0 0 0
88 1 4 2.6569999999999999e-01 2.3524133668516174e+00 1.2275551095476734e+01 3.8264936990102633e-01 0 0 0
Velocities
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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Bonds
1 1 1 18
2 1 2 41
3 1 4 18
4 1 5 19
5 1 7 18
6 1 8 19
7 1 9 20
8 1 10 18
9 1 11 19
10 1 12 20
11 2 21 22
12 1 23 40
13 1 24 19
14 1 26 40
15 1 27 41
16 1 28 42
17 1 29 40
18 1 30 41
19 1 31 42
20 1 32 40
21 1 33 41
22 1 34 42
23 2 43 44
24 1 47 20
25 1 50 64
26 1 69 42
27 1 3 64
28 1 6 20
29 1 25 86
30 1 45 62
31 1 46 85
32 1 48 62
33 1 49 63
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 2 65 66
41 1 67 84
42 1 68 63
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

328
tools/msi2lmp/test/reference/hap_crystal-class2b.data Normal file
View File

@ -0,0 +1,328 @@
LAMMPS data file from msi2lmp v3.8 for hap_crystal-class2b
88 atoms
52 bonds
72 angles
0 dihedrals
48 impropers
4 atom types
2 bond types
1 angle types
1 improper types
-4.710700000 4.710700000 xlo xhi
-1.262228261 17.580571739 ylo yhi
0.000000000 6.881400000 zlo zhi
Masses
1 15.999400
2 40.080000
3 30.973800
4 1.007970
Pair Coeffs
1 0.2400000000 3.5350000000
2 0.3015000000 3.9800000000
3 0.2150000000 4.2950000000
4 0.0130000000 1.0980000000
Bond Coeffs
1 1.6100 245.2000 0.0000 0.0000
2 0.9650 532.5062 -1282.9050 2004.7658
Angle Coeffs
1 109.0000 45.0000 0.0000 0.0000
Improper Coeffs
1 0.0000 0.0000
BondBond Coeffs
1 0.0000 1.6100 1.6100
BondAngle Coeffs
1 0.0000 0.0000 1.6100 1.6100
AngleAngle Coeffs
1 0.0000 0.0000 0.0000 109.0000 109.0000 109.0000
Atoms
1 1 1 -0.586700 -1.624219154 8.097696078 1.776747746 0 0 0
2 1 1 -0.587700 1.502039588 5.454548283 5.208548215 0 0 0
3 1 1 -0.588000 -3.948264850 9.582203385 1.698707871 1 0 0
4 1 1 -0.569200 1.017177018 7.836457987 1.655336849 0 0 0
5 1 1 -0.567800 2.128465751 5.133975314 1.682995589 0 0 0
6 1 1 -0.568900 -3.906651937 8.881489521 5.078345256 0 0 0
7 1 1 -0.592600 -0.505405628 6.104981557 0.520103175 0 0 0
8 1 1 -0.597500 4.368060853 4.686240017 0.509230529 0 0 0
9 1 1 -0.592600 -3.159612633 6.680696169 3.970761259 0 0 0
10 1 1 -0.585000 -0.340215093 6.181566449 3.029805285 0 0 0
11 1 1 -0.576100 4.259096511 4.745758541 3.021092421 0 0 0
12 1 1 -0.586400 -3.202135223 6.888148742 6.479770697 0 0 0
13 1 2 1.254900 -2.382573017 9.453046931 0.006968682 0 0 0
14 1 2 1.254300 -2.325796023 9.576218139 3.428878127 0 0 0
15 1 2 1.217100 -0.076380180 4.079881499 1.745044087 0 0 0
16 1 2 1.216100 3.499833731 10.257604097 5.121788234 -1 0 0
17 1 2 1.216500 -1.211278300 6.053987274 5.191326594 0 0 0
18 1 3 0.479500 -0.385120417 7.101979887 1.743525377 0 0 0
19 1 3 0.481000 3.460425980 4.274945926 1.740130960 0 0 0
20 1 3 0.478800 -3.986908229 7.300465906 5.169344339 0 0 0
21 1 1 -0.865300 -2.357042876 4.080776384 2.022615052 1 0 0
22 1 4 0.265700 -2.359364921 4.085255630 2.987706372 1 0 0
23 1 1 -0.586700 -3.086480846 0.061475662 5.217447746 1 0 0
24 1 1 -0.587700 3.208660412 2.704623456 1.767848215 0 0 0
25 1 1 -0.588000 -0.762435150 14.895311833 5.139407871 -1 0 0
26 1 1 -0.569200 3.693522982 0.322713752 5.096036849 0 0 0
27 1 1 -0.567800 2.582234249 3.025196425 5.123695589 0 0 0
28 1 1 -0.568900 -0.804048063 -0.722317782 1.637645256 1 0 0
29 1 1 -0.592600 -4.205294372 2.054190182 3.960803175 1 0 0
30 1 1 -0.597500 0.342639147 3.472931722 3.949930529 0 0 0
31 1 1 -0.592600 -1.551087367 1.478475570 0.530061259 1 0 0
32 1 1 -0.585000 -4.370484907 1.977605290 6.470505285 1 0 0
33 1 1 -0.576100 0.451603489 3.413413198 6.461792421 0 0 0
34 1 1 -0.586400 -1.508564777 1.271022997 3.039070697 1 0 0
35 1 2 1.254900 -2.328126983 15.024468286 3.447668682 0 0 0
36 1 2 1.254300 -2.384903977 14.901297078 6.869578127 0 0 0
37 1 2 1.217100 -4.634319820 4.079290240 5.185744087 1 0 0
38 1 2 1.216100 1.210866269 14.219911120 1.681088234 0 0 0
39 1 2 1.216500 -3.499421700 2.105184465 1.750626594 1 0 0
40 1 3 0.479500 -4.325579583 1.057191852 5.184225377 1 0 0
41 1 3 0.481000 1.250274020 3.884225813 5.180830960 0 0 0
42 1 3 0.478800 -0.723791771 0.858705833 1.728644339 1 0 0
43 1 1 -0.865300 -2.353657124 4.078395355 5.463315052 0 0 0
44 1 4 0.265700 -2.351335079 4.073916109 6.428406372 0 0 0
45 1 1 -0.586700 1.624219154 8.220647401 5.104652254 0 0 0
46 1 1 -0.587700 -1.502039588 10.863795195 1.672851785 0 0 0
47 1 1 -0.588000 3.948264850 6.736140093 5.182692129 -1 0 0
48 1 1 -0.569200 -1.017177018 8.481885491 5.226063151 0 0 0
49 1 1 -0.567800 -2.128465751 11.184368164 5.198404411 0 0 0
50 1 1 -0.568900 3.906651937 7.436853957 1.803054744 0 0 0
51 1 1 -0.592600 0.505405628 10.213361921 6.361296825 0 0 0
52 1 1 -0.597500 -4.368060853 11.632103462 6.372169471 0 0 0
53 1 1 -0.592600 3.159612633 9.637647309 2.910638741 0 0 0
54 1 1 -0.585000 0.340215093 10.136777029 3.851594715 0 0 0
55 1 1 -0.576100 -4.259096511 11.572584937 3.860307579 0 0 0
56 1 1 -0.586400 3.202135223 9.430194736 0.401629303 0 0 0
57 1 2 1.254900 2.382573017 6.865296547 6.874431318 0 0 0
58 1 2 1.254300 2.325796023 6.742125339 3.452521873 0 0 0
59 1 2 1.217100 0.076380180 12.238461979 5.136355913 0 0 0
60 1 2 1.216100 -3.499833731 6.060739381 1.759611766 1 0 0
61 1 2 1.216500 1.211278300 10.264356204 1.690073406 0 0 0
62 1 3 0.479500 0.385120417 9.216363591 5.137874623 0 0 0
63 1 3 0.481000 -3.460425980 12.043397553 5.141269040 0 0 0
64 1 3 0.478800 3.986908229 9.017877573 1.712055661 0 0 0
65 1 1 -0.865300 2.357042876 12.237567095 4.858784948 -1 0 0
66 1 4 0.265700 2.359364921 12.233087848 3.893693628 -1 0 0
67 1 1 -0.586700 3.086480846 16.256867817 1.663952254 -1 0 0
68 1 1 -0.587700 -3.208660412 13.613720023 5.113551785 0 0 0
69 1 1 -0.588000 0.762435150 1.423031646 1.741992129 1 0 0
70 1 1 -0.569200 -3.693522982 15.995629726 1.785363151 0 0 0
71 1 1 -0.567800 -2.582234249 13.293147054 1.757704411 0 0 0
72 1 1 -0.568900 0.804048063 17.040661261 5.243754744 -1 0 0
73 1 1 -0.592600 4.205294372 14.264153297 2.920596825 -1 0 0
74 1 1 -0.597500 -0.342639147 12.845411756 2.931469471 0 0 0
75 1 1 -0.592600 1.551087367 14.839867909 6.351338741 -1 0 0
76 1 1 -0.585000 4.370484907 14.340738188 0.410894715 -1 0 0
77 1 1 -0.576100 -0.451603489 12.904930280 0.419607579 0 0 0
78 1 1 -0.586400 1.508564777 15.047320482 3.842329303 -1 0 0
79 1 2 1.254900 2.328126983 1.293875192 3.433731318 0 0 0
80 1 2 1.254300 2.384903977 1.417046400 0.011821873 0 0 0
81 1 2 1.217100 4.634319820 12.239053239 1.695655913 -1 0 0
82 1 2 1.216100 -1.210866269 2.098432358 5.200311766 0 0 0
83 1 2 1.216500 3.499421700 14.213159014 5.130773406 -1 0 0
84 1 3 0.479500 4.325579583 15.261151626 1.697174623 -1 0 0
85 1 3 0.481000 -1.250274020 12.434117665 1.700569040 0 0 0
86 1 3 0.478800 0.723791771 15.459637645 5.152755661 -1 0 0
87 1 1 -0.865300 2.353657124 12.239948123 1.418084948 0 0 0
88 1 4 0.265700 2.351335079 12.244427370 0.452993628 0 0 0
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
Impropers
1 1 4 18 7 1
2 1 4 18 7 10
3 1 4 18 1 10
4 1 7 18 1 10
5 1 8 19 24 5
6 1 8 19 24 11
7 1 8 19 5 11
8 1 24 19 5 11
9 1 12 20 47 6
10 1 12 20 47 9
11 1 12 20 6 9
12 1 47 20 6 9
13 1 26 40 29 23
14 1 26 40 29 32
15 1 26 40 23 32
16 1 29 40 23 32
17 1 30 41 2 27
18 1 30 41 2 33
19 1 30 41 27 33
20 1 2 41 27 33
21 1 34 42 69 28
22 1 34 42 69 31
23 1 34 42 28 31
24 1 69 42 28 31
25 1 48 62 51 45
26 1 48 62 51 54
27 1 48 62 45 54
28 1 51 62 45 54
29 1 52 63 68 49
30 1 52 63 68 55
31 1 52 63 49 55
32 1 68 63 49 55
33 1 56 64 3 50
34 1 56 64 3 53
35 1 56 64 50 53
36 1 3 64 50 53
37 1 70 84 73 67
38 1 70 84 73 76
39 1 70 84 67 76
40 1 73 84 67 76
41 1 74 85 46 71
42 1 74 85 46 77
43 1 74 85 71 77
44 1 46 85 71 77
45 1 78 86 25 72
46 1 78 86 25 75
47 1 78 86 72 75
48 1 25 86 72 75

416
tools/msi2lmp/test/reference/hap_crystal-class2b.data2 Normal file
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LAMMPS data file via write_data, version 30 Sep 2013-ICMS, timestep = 21
88 atoms
4 atom types
52 bonds
2 bond types
72 angles
1 angle types
48 impropers
1 improper types
-4.7107000000000001e+00 4.7107000000000001e+00 xlo xhi
-1.2622282610000000e+00 1.7580571739000000e+01 ylo yhi
0.0000000000000000e+00 6.8814000000000002e+00 zlo zhi
Masses
1 15.9994
2 40.08
3 30.9738
4 1.00797
Pair Coeffs
1 0.24 3.535
2 0.3015 3.98
3 0.215 4.295
4 0.013 1.098
Bond Coeffs
1 1.61 245.2 0 0
2 0.965 532.506 -1282.9 2004.77
Angle Coeffs
1 109 45 0 0
BondBond Coeffs
1 0 1.61 1.61
BondAngle Coeffs
1 0 0 1.61 1.61
Improper Coeffs
1 0 0
AngleAngle Coeffs
1 0 0 0 109 109 109
Atoms
1 1 1 -5.8670000000000000e-01 -1.5431772727090642e+00 7.9954215801832644e+00 1.7661235005492282e+00 0 0 0
2 1 1 -5.8770000000000000e-01 1.4832449339760667e+00 5.2631590529022647e+00 5.2290755895386249e+00 0 0 0
4 1 1 -5.6920000000000004e-01 8.1763390667121683e-01 7.9623601507921817e+00 1.6968940423750500e+00 0 0 0
5 1 1 -5.6779999999999997e-01 2.1471734962710456e+00 4.8719343883166619e+00 1.6471726640312396e+00 0 0 0
7 1 1 -5.9260000000000002e-01 -3.7319227745752043e-01 6.1897787445387138e+00 5.8994471093203460e-01 0 0 0
8 1 1 -5.9750000000000003e-01 4.2334665795679571e+00 4.6674597540766642e+00 6.3099628483033954e-01 0 0 0
9 1 1 -5.9260000000000002e-01 -3.1989979188378399e+00 6.8148232606114991e+00 4.0343425665317003e+00 0 0 0
10 1 1 -5.8499999999999996e-01 -2.4218866282789436e-01 6.2173488568070239e+00 2.8823496653314620e+00 0 0 0
11 1 1 -5.7609999999999995e-01 4.1380588292405491e+00 4.7588943118144336e+00 2.8151647443334329e+00 0 0 0
12 1 1 -5.8640000000000003e-01 -3.1997164983610560e+00 6.9820474129622117e+00 6.3005205817294376e+00 0 0 0
15 1 2 1.2171000000000001e+00 -8.9471428077801465e-02 3.8376781620802527e+00 1.6998908318647776e+00 0 0 0
17 1 2 1.2164999999999999e+00 -1.0526144881880080e+00 5.8898804415702521e+00 5.1390850539796480e+00 0 0 0
18 1 3 4.7949999999999998e-01 -3.6568430167876798e-01 7.1175453697593261e+00 1.7302333680831499e+00 0 0 0
19 1 3 4.8099999999999998e-01 3.3997090660821483e+00 4.1015293314382459e+00 1.7171584163033042e+00 0 0 0
20 1 3 4.7880000000000000e-01 -4.0226937237866016e+00 7.3306180421787621e+00 5.1369480249649753e+00 0 0 0
21 1 1 -8.6529999999999996e-01 -2.4817361793889838e+00 3.8240667963947477e+00 2.2154993785985759e+00 1 0 0
22 1 4 2.6569999999999999e-01 -2.3829934833854614e+00 4.0466729080996942e+00 3.1560521266593828e+00 1 0 0
23 1 1 -5.8670000000000000e-01 -3.0339685580538664e+00 -2.3178280113784480e-01 5.2508727513972184e+00 1 0 0
24 1 1 -5.8770000000000000e-01 3.1955717666438361e+00 2.5784183248799555e+00 1.7948931446976384e+00 0 0 0
26 1 1 -5.6920000000000004e-01 3.9301810808274658e+00 -2.1787901643549254e-01 5.1496441710130743e+00 0 0 0
27 1 1 -5.6779999999999997e-01 2.5681795307853221e+00 2.9679336793441999e+00 5.0571317815095416e+00 0 0 0
28 1 1 -5.6889999999999996e-01 -7.1130899554472238e-01 -1.0813631841227715e+00 1.6045178573085277e+00 1 0 0
29 1 1 -5.9260000000000002e-01 -4.3554311749150125e+00 1.8135010137973564e+00 4.1158903577270092e+00 1 0 0
30 1 1 -5.9750000000000003e-01 4.0505802933371654e-01 3.3416405382156702e+00 4.0655423549526626e+00 0 0 0
31 1 1 -5.9260000000000002e-01 -1.3614410076820864e+00 1.3400891514526136e+00 6.8488848563881999e-01 1 0 0
32 1 1 -5.8499999999999996e-01 -4.4982803131563962e+00 1.7909202715227697e+00 6.2701511118165296e+00 1 0 0
33 1 1 -5.7609999999999995e-01 5.8450059928537046e-01 3.1901077002744307e+00 6.3080574606743420e+00 0 0 0
34 1 1 -5.8640000000000003e-01 -1.4200243672756210e+00 1.0570707886852779e+00 2.8197829768934124e+00 1 0 0
37 1 2 1.2171000000000001e+00 -4.6866183422942314e+00 4.2932406044508360e+00 5.1374796230457056e+00 1 0 0
39 1 2 1.2164999999999999e+00 -3.6942018645129537e+00 1.6436643844203485e+00 1.7242089884665655e+00 1 0 0
40 1 3 4.7949999999999998e-01 -4.2743475764414747e+00 7.2874764270013281e-01 5.1898123525618196e+00 1 0 0
41 1 3 4.8099999999999998e-01 1.3183583964022150e+00 3.7672215731180354e+00 5.1567249591307105e+00 0 0 0
42 1 3 4.7880000000000000e-01 -6.7938307368325190e-01 4.8326076757099107e-01 1.6862845617594864e+00 1 0 0
43 1 1 -8.6529999999999996e-01 -2.3175524469132633e+00 3.8668509937913598e+00 5.6556269129167376e+00 0 0 0
44 1 4 2.6569999999999999e-01 -2.3653910945069265e+00 4.0296168869423017e+00 6.6128055708020907e+00 0 0 0
47 1 1 -5.8799999999999997e-01 4.0394260441472083e+00 6.7750470827641696e+00 5.1467638848928194e+00 -1 0 0
50 1 1 -5.6889999999999996e-01 4.1397057746294283e+00 7.5386566236403088e+00 1.8019436513916747e+00 0 0 0
57 1 2 1.2548999999999999e+00 2.3798560572238987e+00 6.8208067544558135e+00 8.7540553792858411e-02 0 0 1
58 1 2 1.2543000000000000e+00 2.3237649308672559e+00 6.7445124911904095e+00 3.3548185524062175e+00 0 0 0
60 1 2 1.2161000000000000e+00 -3.2573225669332579e+00 6.0685938573568743e+00 1.6781688965438646e+00 1 0 0
69 1 1 -5.8799999999999997e-01 6.1157664649814603e-01 1.2581609043574906e+00 1.7263556381369849e+00 1 0 0
79 1 2 1.2548999999999999e+00 2.2470524335102833e+00 8.2053386430848041e-01 3.5532853911845783e+00 0 0 0
80 1 2 1.2543000000000000e+00 2.2952688120345641e+00 9.0485576007998825e-01 6.7929729246333626e+00 0 0 -1
82 1 2 1.2161000000000000e+00 -1.2888192650065635e+00 1.6709231158939952e+00 5.1540868759168026e+00 0 0 0
3 1 1 -5.8799999999999997e-01 -4.0394260441170493e+00 9.5432963955154726e+00 1.7346361150968821e+00 1 0 0
6 1 1 -5.6889999999999996e-01 -4.1397057748656794e+00 8.7796868547607030e+00 5.0794563486246611e+00 0 0 0
13 1 2 1.2548999999999999e+00 -2.3798560572876841e+00 9.4975367237861654e+00 6.7938594460913100e+00 0 0 -1
14 1 2 1.2543000000000000e+00 -2.3237649308961723e+00 9.5738309870346541e+00 3.5265814477213770e+00 0 0 0
16 1 2 1.2161000000000000e+00 3.2573225668052666e+00 1.0249749621382069e+01 5.2032311035606726e+00 -1 0 0
25 1 1 -5.8799999999999997e-01 -6.1157664637989562e-01 1.5060182573990161e+01 5.1550443618569464e+00 -1 0 0
35 1 2 1.2548999999999999e+00 -2.2470524333228603e+00 1.5497809614158291e+01 3.3281146087407971e+00 0 0 0
36 1 2 1.2543000000000000e+00 -2.2952688119777722e+00 1.5413487718117608e+01 8.8427075335252958e-02 0 0 1
38 1 2 1.2161000000000000e+00 1.2888192653362085e+00 1.4647420361954554e+01 1.7273131241833399e+00 0 0 0
45 1 1 -5.8670000000000000e-01 1.5431772729210544e+00 8.3229218983096764e+00 5.1152764994192568e+00 0 0 0
46 1 1 -5.8770000000000000e-01 -1.4832449340591070e+00 1.1055184425254938e+01 1.6523244104650785e+00 0 0 0
48 1 1 -5.6920000000000004e-01 -8.1763390663719249e-01 8.3559833271952400e+00 5.1845059576379136e+00 0 0 0
49 1 1 -5.6779999999999997e-01 -2.1471734963105309e+00 1.1446409090125021e+01 5.2342273360592051e+00 0 0 0
51 1 1 -5.9260000000000002e-01 3.7319227733560711e-01 1.0128564733695855e+01 6.2914552889866551e+00 0 0 0
52 1 1 -5.9750000000000003e-01 -4.2334665796821787e+00 1.1650883724659790e+01 6.2504037152014140e+00 0 0 0
53 1 1 -5.9260000000000002e-01 3.1989979188202273e+00 9.5035202176572344e+00 2.8470574336306393e+00 0 0 0
54 1 1 -5.8499999999999996e-01 2.4218866279049603e-01 1.0100994621460233e+01 3.9990503347085591e+00 0 0 0
55 1 1 -5.7609999999999995e-01 -4.1380588290973765e+00 1.1559449166382150e+01 4.0662352557349317e+00 0 0 0
56 1 1 -5.8640000000000003e-01 3.1997164983891913e+00 9.3362960652033120e+00 5.8087941818320188e-01 0 0 0
59 1 2 1.2171000000000001e+00 8.9471428144886581e-02 1.2480665316182678e+01 5.1815091681150731e+00 0 0 0
61 1 2 1.2164999999999999e+00 1.0526144880739747e+00 1.0428463036349299e+01 1.7423149459665928e+00 0 0 0
62 1 3 4.7949999999999998e-01 3.6568430170289806e-01 9.2007981083382493e+00 5.1511666318910638e+00 0 0 0
63 1 3 4.8099999999999998e-01 -3.3997090660931466e+00 1.2216814147024747e+01 5.1642415836602797e+00 0 0 0
64 1 3 4.7880000000000000e-01 4.0226937237106402e+00 8.9877254362004173e+00 1.7444519750888958e+00 0 0 0
65 1 1 -8.6529999999999996e-01 2.4817361794912265e+00 1.2494276682481445e+01 4.6659006213847665e+00 -1 0 0
66 1 4 2.6569999999999999e-01 2.3829934834276210e+00 1.2271670569917760e+01 3.7253478735280221e+00 -1 0 0
67 1 1 -5.8670000000000000e-01 3.0339685579789362e+00 1.6550126279505754e+01 1.6305272485178370e+00 -1 0 0
68 1 1 -5.8770000000000000e-01 -3.1955717667751471e+00 1.3739925153643014e+01 5.0865068550728667e+00 0 0 0
70 1 1 -5.6920000000000004e-01 -3.9301810807896391e+00 1.6536222494657402e+01 1.7317558288968187e+00 0 0 0
71 1 1 -5.6779999999999997e-01 -2.5681795306637385e+00 1.3350409799002707e+01 1.8242682185310848e+00 0 0 0
72 1 1 -5.6889999999999996e-01 7.1130899537055470e-01 1.7399706662803226e+01 5.2768821426898418e+00 -1 0 0
73 1 1 -5.9260000000000002e-01 4.3554311748323862e+00 1.4504842464614416e+01 2.7655096422244014e+00 -1 0 0
74 1 1 -5.9750000000000003e-01 -4.0505802923914952e-01 1.2976702939842077e+01 2.8158576450080570e+00 0 0 0
75 1 1 -5.9260000000000002e-01 1.3614410076404522e+00 1.4978254327401240e+01 6.1965115145394192e+00 -1 0 0
76 1 1 -5.8499999999999996e-01 4.4982803129698334e+00 1.4527423206694957e+01 6.1124888817142120e-01 -1 0 0
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78 1 1 -5.8640000000000003e-01 1.4200243671809984e+00 1.5261272690279284e+01 4.0616170229657866e+00 -1 0 0
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83 1 2 1.2164999999999999e+00 3.6942018644680208e+00 1.4674679094698805e+01 5.1571910114679502e+00 -1 0 0
84 1 3 4.7949999999999998e-01 4.2743475763953009e+00 1.5589595835662184e+01 1.6915876473454352e+00 -1 0 0
85 1 3 4.8099999999999998e-01 -1.3183583963813355e+00 1.2551121905073643e+01 1.7246750408512153e+00 0 0 0
86 1 3 4.7880000000000000e-01 6.7938307364769734e-01 1.5835082711116039e+01 5.1951154382698563e+00 -1 0 0
87 1 1 -8.6529999999999996e-01 2.3175524469579600e+00 1.2451492484036367e+01 1.2257730871391408e+00 0 0 0
88 1 4 2.6569999999999999e-01 2.3653910945591585e+00 1.2288726592019561e+01 2.6859442915719550e-01 0 0 0
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Bonds
1 1 1 18
2 1 2 41
3 1 4 18
4 1 5 19
5 1 7 18
6 1 8 19
7 1 9 20
8 1 10 18
9 1 11 19
10 1 12 20
11 2 21 22
12 1 23 40
13 1 24 19
14 1 26 40
15 1 27 41
16 1 28 42
17 1 29 40
18 1 30 41
19 1 31 42
20 1 32 40
21 1 33 41
22 1 34 42
23 2 43 44
24 1 47 20
25 1 50 64
26 1 69 42
27 1 3 64
28 1 6 20
29 1 25 86
30 1 45 62
31 1 46 85
32 1 48 62
33 1 49 63
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 2 65 66
41 1 67 84
42 1 68 63
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
Impropers
1 1 4 18 7 1
2 1 4 18 7 10
3 1 4 18 1 10
4 1 7 18 1 10
5 1 8 19 24 5
6 1 8 19 24 11
7 1 8 19 5 11
8 1 24 19 5 11
9 1 12 20 47 6
10 1 12 20 47 9
11 1 12 20 6 9
12 1 47 20 6 9
13 1 26 40 29 23
14 1 26 40 29 32
15 1 26 40 23 32
16 1 29 40 23 32
17 1 30 41 2 27
18 1 30 41 2 33
19 1 30 41 27 33
20 1 2 41 27 33
21 1 34 42 69 28
22 1 34 42 69 31
23 1 34 42 28 31
24 1 69 42 28 31
25 1 48 62 51 45
26 1 48 62 51 54
27 1 48 62 45 54
28 1 51 62 45 54
29 1 52 63 68 49
30 1 52 63 68 55
31 1 52 63 49 55
32 1 68 63 49 55
33 1 56 64 3 50
34 1 56 64 3 53
35 1 56 64 50 53
36 1 3 64 50 53
37 1 70 84 73 67
38 1 70 84 73 76
39 1 70 84 67 76
40 1 73 84 67 76
41 1 74 85 46 71
42 1 74 85 46 77
43 1 74 85 71 77
44 1 46 85 71 77
45 1 78 86 25 72
46 1 78 86 25 75
47 1 78 86 72 75
48 1 25 86 72 75