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lammps/tools/msi2lmp/test/reference/hap_crystal-class2b.data2
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hap_crystal-class2b.data2
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LAMMPS data file via write_data, version 24 Oct 2015-ICMS, timestep = 43
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 # lj/class2/coul/cut
1 0.24 3.535
2 0.3015 3.98
3 0.215 4.295
4 0.013 1.098
Bond Coeffs # class2
1 1.61 245.2 0 0
2 0.965 532.506 -1282.9 2004.77
Angle Coeffs # class2
1 109 45 0 0
BondBond Coeffs
1 0 1.61 1.61
BondAngle Coeffs
1 0 0 1.61 1.61
Improper Coeffs # class2
1 0 0
AngleAngle Coeffs
1 0 0 0 109 109 109
Atoms # full
1 1 1 -5.8670000000000000e-01 -1.5388470191176966e+00 7.9905387732235500e+00 1.7652603980382076e+00 0 0 0
2 1 1 -5.8770000000000000e-01 1.4856276526385142e+00 5.2488998883217421e+00 5.2281933531291047e+00 0 0 0
4 1 1 -5.6920000000000004e-01 8.2071705526270888e-01 7.9701622190907671e+00 1.6968266209477112e+00 0 0 0
5 1 1 -5.6779999999999997e-01 2.1397574577881158e+00 4.8663440605793848e+00 1.6482476328615854e+00 0 0 0
7 1 1 -5.9260000000000002e-01 -3.6905022076111660e-01 6.1874605421300304e+00 5.8524898568656658e-01 0 0 0
8 1 1 -5.9750000000000003e-01 4.2329512457432701e+00 4.6636240745061732e+00 6.2783345744082009e-01 0 0 0
9 1 1 -5.9260000000000002e-01 -3.1983431274207827e+00 6.8186285520415746e+00 4.0290964250954211e+00 0 0 0
10 1 1 -5.8499999999999996e-01 -2.4152160468531558e-01 6.2128735184929997e+00 2.8792002210168985e+00 0 0 0
11 1 1 -5.7609999999999995e-01 4.1370284520461480e+00 4.7573263400453314e+00 2.8124732155647991e+00 0 0 0
12 1 1 -5.8640000000000003e-01 -3.1976213664945421e+00 6.9813798966532437e+00 6.2989222778122125e+00 0 0 0
15 1 2 1.2171000000000001e+00 -9.6023411533067038e-02 3.8277444471766722e+00 1.6960177068318925e+00 0 0 0
17 1 2 1.2164999999999999e+00 -1.0499096828258385e+00 5.8809251866994909e+00 5.1364123836358955e+00 0 0 0
18 1 3 4.7949999999999998e-01 -3.7419641534556902e-01 7.1243314019186936e+00 1.7299877274353352e+00 0 0 0
19 1 3 4.8099999999999998e-01 3.3963676720272207e+00 4.0858079179891860e+00 1.7170750704717515e+00 0 0 0
20 1 3 4.7880000000000000e-01 -4.0309133090114155e+00 7.3266485427249144e+00 5.1355890805792868e+00 0 0 0
21 1 1 -8.6529999999999996e-01 -2.4875043559355920e+00 3.8124098507054276e+00 2.2289229123045038e+00 1 0 0
22 1 4 2.6569999999999999e-01 -2.3853765128664293e+00 4.0425144593139510e+00 3.1578970303544702e+00 1 0 0
23 1 1 -5.8670000000000000e-01 -3.0331318506000211e+00 -2.4260186677818527e-01 5.2525095038284784e+00 1 0 0
24 1 1 -5.8770000000000000e-01 3.1924490515156632e+00 2.5724424377713579e+00 1.7943179860058025e+00 0 0 0
26 1 1 -5.6920000000000004e-01 3.9323464643962005e+00 -2.3963951713115997e-01 5.1506364970043821e+00 0 0 0
27 1 1 -5.6779999999999997e-01 2.5714569730171046e+00 2.9564726668703187e+00 5.0542781526552361e+00 0 0 0
28 1 1 -5.6889999999999996e-01 -7.1030591514658581e-01 -1.0971445375344295e+00 1.6018201289656382e+00 1 0 0
29 1 1 -5.9260000000000002e-01 -4.3584718734830439e+00 1.8008643592353764e+00 4.1155776734985494e+00 1 0 0
30 1 1 -5.9750000000000003e-01 4.0330291194159096e-01 3.3341714608936521e+00 4.0604184628081352e+00 0 0 0
31 1 1 -5.9260000000000002e-01 -1.3600550837637473e+00 1.3314326331809863e+00 6.8347501345349804e-01 1 0 0
32 1 1 -5.8499999999999996e-01 -4.5001989076811224e+00 1.7797239482178557e+00 6.2680642776052302e+00 1 0 0
33 1 1 -5.7609999999999995e-01 5.8806002246335509e-01 3.1767623924625292e+00 6.3086739729923984e+00 0 0 0
34 1 1 -5.8640000000000003e-01 -1.4202622393755637e+00 1.0402543062022664e+00 2.8194526082012348e+00 1 0 0
37 1 2 1.2171000000000001e+00 -4.6883092247090721e+00 4.2942202234867919e+00 5.1367377601292192e+00 1 0 0
39 1 2 1.2164999999999999e+00 -3.6978203712327882e+00 1.6258372400836281e+00 1.7242553984667908e+00 1 0 0
40 1 3 4.7949999999999998e-01 -4.2736332419603977e+00 7.1490726180144104e-01 5.1912784170544759e+00 1 0 0
41 1 3 4.8099999999999998e-01 1.3199972180702395e+00 3.7667832487697437e+00 5.1551904217951092e+00 0 0 0
42 1 3 4.7880000000000000e-01 -6.7463630355142523e-01 4.7581124472912661e-01 1.6845208921235812e+00 1 0 0
43 1 1 -8.6529999999999996e-01 -2.3213006557850631e+00 3.8634982225526993e+00 5.6771565718840380e+00 0 0 0
44 1 4 2.6569999999999999e-01 -2.3669709000742780e+00 4.0241709531901986e+00 6.6094938564921035e+00 0 0 0
47 1 1 -5.8799999999999997e-01 4.0462212976782324e+00 6.7757333457099351e+00 5.1470594589030583e+00 -1 0 0
50 1 1 -5.6889999999999996e-01 4.1449843045155008e+00 7.5326877160342631e+00 1.8013212055725774e+00 0 0 0
57 1 2 1.2548999999999999e+00 2.3794428096922151e+00 6.8162136956296955e+00 9.4254007820516961e-02 0 0 1
58 1 2 1.2543000000000000e+00 2.3246459794269843e+00 6.7415882653629051e+00 3.3535291894973263e+00 0 0 0
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69 1 1 -5.8799999999999997e-01 6.0985296571577563e-01 1.2439509671880473e+00 1.7280678937539262e+00 1 0 0
79 1 2 1.2548999999999999e+00 2.2484852193259512e+00 8.0581466600978502e-01 3.5537150339625678e+00 0 0 0
80 1 2 1.2543000000000000e+00 2.2963432503037109e+00 8.9350028950377391e-01 6.7898149760838935e+00 0 0 -1
82 1 2 1.2161000000000000e+00 -1.2928212632338780e+00 1.6620498751343813e+00 5.1518917703485760e+00 0 0 0
3 1 1 -5.8799999999999997e-01 -4.0462212976596330e+00 9.5426101325592132e+00 1.7343405410914754e+00 1 0 0
6 1 1 -5.6889999999999996e-01 -4.1449843047573598e+00 8.7856557623621061e+00 5.0800787944462646e+00 0 0 0
13 1 2 1.2548999999999999e+00 -2.3794428097547167e+00 9.5021297826214397e+00 6.7871459920574333e+00 0 0 -1
14 1 2 1.2543000000000000e+00 -2.3246459794537402e+00 9.5767552128673366e+00 3.5278708106312009e+00 0 0 0
16 1 2 1.2161000000000000e+00 3.2546108271873431e+00 1.0257960608753852e+01 5.2065598032287550e+00 -1 0 0
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35 1 2 1.2548999999999999e+00 -2.2484852191361733e+00 1.5512528812462715e+01 3.3276849659580008e+00 0 0 0
36 1 2 1.2543000000000000e+00 -2.2963432502515366e+00 1.5424843188686866e+01 9.1585023884232619e-02 0 0 1
38 1 2 1.2161000000000000e+00 1.2928212635797116e+00 1.4656293602694522e+01 1.7295082297553193e+00 0 0 0
45 1 1 -5.8670000000000000e-01 1.5388470193664214e+00 8.3278047052426079e+00 5.1161396019322609e+00 0 0 0
46 1 1 -5.8770000000000000e-01 -1.4856276527228403e+00 1.1069443589857197e+01 1.6532066468766282e+00 0 0 0
48 1 1 -5.6920000000000004e-01 -8.2071705521340321e-01 8.3481812588996114e+00 5.1845733790651263e+00 0 0 0
49 1 1 -5.6779999999999997e-01 -2.1397574578124940e+00 1.1451999417848134e+01 5.2331523672319777e+00 0 0 0
51 1 1 -5.9260000000000002e-01 3.6905022063760495e-01 1.0130882936090371e+01 6.2961510142108637e+00 0 0 0
52 1 1 -5.9750000000000003e-01 -4.2329512458503498e+00 1.1654719404222059e+01 6.2535665425843003e+00 0 0 0
53 1 1 -5.9260000000000002e-01 3.1983431273996104e+00 9.4997149262406939e+00 2.8523035750732002e+00 0 0 0
54 1 1 -5.8499999999999996e-01 2.4152160465058820e-01 1.0105469959761310e+01 4.0021997790458270e+00 0 0 0
55 1 1 -5.7609999999999995e-01 -4.1370284519157954e+00 1.1561017138140137e+01 4.0689267844863748e+00 0 0 0
56 1 1 -5.8640000000000003e-01 3.1976213665230349e+00 9.3369635815148246e+00 5.8247772210019699e-01 0 0 0
59 1 2 1.2171000000000001e+00 9.6023411602185013e-02 1.2490599031093563e+01 5.1853822931499245e+00 0 0 0
61 1 2 1.2164999999999999e+00 1.0499096827071042e+00 1.0437418291216934e+01 1.7449876163100526e+00 0 0 0
62 1 3 4.7949999999999998e-01 3.7419641530641468e-01 9.1940120762366924e+00 5.1514122725361959e+00 0 0 0
63 1 3 4.8099999999999998e-01 -3.3963676720429157e+00 1.2232535560520619e+01 5.1643249295108751e+00 0 0 0
64 1 3 4.7880000000000000e-01 4.0309133089504829e+00 8.9916949356702744e+00 1.7458109194701588e+00 0 0 0
65 1 1 -8.6529999999999996e-01 2.4875043560427246e+00 1.2505933628175343e+01 4.6524770876947361e+00 -1 0 0
66 1 4 2.6569999999999999e-01 2.3853765129093807e+00 1.2275829018706542e+01 3.7235029698197173e+00 -1 0 0
67 1 1 -5.8670000000000000e-01 3.0331318505291311e+00 1.6560945345134353e+01 1.6288904960865596e+00 -1 0 0
68 1 1 -5.8770000000000000e-01 -3.1924490516492035e+00 1.3745901040724792e+01 5.0870820137609849e+00 0 0 0
70 1 1 -5.6920000000000004e-01 -3.9323464643568560e+00 1.6557982995353221e+01 1.7307635029030075e+00 0 0 0
71 1 1 -5.6779999999999997e-01 -2.5714569729012084e+00 1.3361870811484353e+01 1.8271218473885176e+00 0 0 0
72 1 1 -5.6889999999999996e-01 7.1030591495834550e-01 1.7415488016224351e+01 5.2795798710356001e+00 -1 0 0
73 1 1 -5.9260000000000002e-01 4.3584718733988987e+00 1.4517479119165285e+01 2.7658223264531219e+00 -1 0 0
74 1 1 -5.9750000000000003e-01 -4.0330291184291145e-01 1.2984172017166076e+01 2.8209815371564400e+00 0 0 0
75 1 1 -5.9260000000000002e-01 1.3600550837228063e+00 1.4986910845671792e+01 6.1979249867273811e+00 -1 0 0
76 1 1 -5.8499999999999996e-01 4.5001989074924902e+00 1.4538619529997179e+01 6.1333572238015888e-01 -1 0 0
77 1 1 -5.7609999999999995e-01 -5.8806002232072307e-01 1.3141581085667820e+01 5.7272602702685693e-01 0 0 0
78 1 1 -5.8640000000000003e-01 1.4202622392784250e+00 1.5278089172768921e+01 4.0619473916548952e+00 -1 0 0
81 1 2 1.2171000000000001e+00 4.6883092248178215e+00 1.2024123254871792e+01 1.7446622400034508e+00 -1 0 0
83 1 2 1.2164999999999999e+00 3.6978203711899846e+00 1.4692506239042329e+01 5.1571446014677118e+00 -1 0 0
84 1 3 4.7949999999999998e-01 4.2736332419122602e+00 1.5603436216558578e+01 1.6901215828485210e+00 -1 0 0
85 1 3 4.8099999999999998e-01 -1.3199972180492396e+00 1.2551560229392686e+01 1.7262095781878002e+00 0 0 0
86 1 3 4.7880000000000000e-01 6.7463630350333204e-01 1.5842532233936387e+01 5.1968791079081464e+00 -1 0 0
87 1 1 -8.6529999999999996e-01 2.3213006558206768e+00 1.2454845255311843e+01 1.2042434282866836e+00 0 0 0
88 1 4 2.6569999999999999e-01 2.3669709001354704e+00 1.2294172525733726e+01 2.7190614334602331e-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
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48 1 75 86
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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
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