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lammps/tools/msi2lmp/test/reference/hap_crystal-class1.data2
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hap_crystal-class1.data2
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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
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61 1 2 1.2164999999999999e+00 1.1688495356099855e+00 1.0283175375774409e+01 1.7117471475727739e+00 0 0 0
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65 1 1 -8.6529999999999996e-01 2.3402963506551409e+00 1.2325014314949922e+01 4.8108190029697138e+00 -1 0 0
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67 1 1 -5.8670000000000000e-01 3.0856398056960770e+00 1.6233341388271281e+01 1.6392439973546116e+00 -1 0 0
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73 1 1 -5.9260000000000002e-01 4.2823335880026505e+00 1.4299635686932691e+01 2.9432337347590294e+00 -1 0 0
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88 1 4 2.6569999999999999e-01 2.3524133668516174e+00 1.2275551095476734e+01 3.8264936990102633e-01 0 0 0
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Bonds
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2 1 2 41
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11 2 21 22
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23 2 43 44
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25 1 50 64
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27 1 3 64
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Angles
1 1 4 18 7
2 1 4 18 1
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18 1 6 20 9
19 1 26 40 29
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26 1 30 41 27
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31 1 34 42 69
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34 1 69 42 28
35 1 69 42 31
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38 1 48 62 45
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42 1 45 62 54
43 1 52 63 68
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47 1 68 63 55
48 1 49 63 55
49 1 56 64 3
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52 1 3 64 50
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55 1 70 84 73
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59 1 73 84 76
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61 1 74 85 46
62 1 74 85 71
63 1 74 85 77
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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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