224 lines
8.7 KiB
Plaintext
224 lines
8.7 KiB
Plaintext
LAMMPS data file via write_data, version 5 May 2020, timestep = 0
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29 atoms
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5 atom types
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24 bonds
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5 bond types
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30 angles
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4 angle types
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31 dihedrals
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5 dihedral types
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2 impropers
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2 improper types
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-6.024572 8.975428 xlo xhi
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-7.692866 7.307134 ylo yhi
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-8.086924 6.913076 zlo zhi
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Masses
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1 12.0107
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2 4.00794
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3 14.0067
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4 15.9994
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5 15.9994
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Pair Coeffs # zero
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1
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2
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3
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4
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5
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Bond Coeffs # zero
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1 1.5
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2 1.1
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3 1.3
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4 1.2
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5 1
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Angle Coeffs # zero
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1 110.1
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2 111
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3 120
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4 108.5
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Dihedral Coeffs # zero
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1
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2
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3
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4
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5
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Improper Coeffs # zero
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1
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2
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Atoms
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10 1 2.018528355553699 -1.4283966846517357 -0.9673352727113302 2 0.07 12.0107 0.238732414637843 0.598323762260729 0.6736604951785857 0.4338089588170229 0 0 0
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11 2 1.7929780509347666 -1.9871047540768743 -1.8840626643185674 2 0.09 4.00794 0.23873241463784303 -0.653673000810123 0.15744235821924107 -0.7402185568129547 0 0 0
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12 1 3.0030247876861225 -0.4892331996757275 -1.6188658531537248 2 -0.27 12.0107 0.238732414637843 0.1982898389827933 0.9017416598878113 0.3841134188998773 0 0 0
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13 2 4.044727378789593 -0.9013199854744625 -1.6384447268320836 2 0.09 4.00794 0.23873241463784303 -0.9032575128654979 -0.12328276882760088 -0.41100757214707784 0 0 0
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14 2 2.6033152817257075 -0.4078976150596358 -2.6554413538823063 2 0.09 4.00794 0.23873241463784303 -0.14851833750804266 -0.9888639887111963 -0.009503433802052257 0 0 0
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2 2 0.30197083955402204 2.951523906888861 -0.8568973557290757 1 0.31 4.00794 0.23873241463784303 -0.4719970197952735 0.8165391546945855 -0.3323892629960118 0 0 0
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3 1 -0.694353778805586 1.244047312713671 -0.6223380146889202 1 -0.02 12.0107 0.238732414637843 -0.14259106521630074 -0.5377173777883748 0.8309800296907711 0 0 0
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4 2 -1.5771614164685133 1.4915333140468066 -1.2487126845040522 1 0.09 4.00794 0.23873241463784303 -0.2743334356599845 0.41506321378034144 0.8674466523339196 0 0 0
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6 1 0.2941260793770601 0.2271928265665291 -1.284309406785787 1 0.51 12.0107 0.238732414637843 0.073323319042206 0.8852732211516792 -0.4592548473302867 0 0 0
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7 4 0.3401987106287961 -0.009127735007578656 -2.463311322430456 1 -0.51 15.9994 0.238732414637843 0.3495409341995758 0.29563535093417964 -0.8890561706646618 0 0 0
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19 2 1.5349125211132961 2.6315969880333707 -4.247285944022065 3 0.4236 4.00794 0.23873241463784303 -0.8094927833438124 -0.5602943912834794 -0.17547543648773933 0 0 0
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15 2 2.9756315249791303 0.5633426972296929 -1.2437650754599008 2 0.09 4.00794 0.23873241463784303 0.47699954585689774 -0.6681250097955895 0.5710345038068684 0 0 0
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18 4 2.1384791188033843 3.0177261773770208 -3.5160827596876225 3 -0.8472 15.9994 0.238732414637843 -0.34086589666653927 0.5056271863248302 0.7925601484675794 0 0 0
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20 2 2.7641167828863153 3.683341906400022 -3.9380850623312638 3 0.4236 4.00794 0.23873241463784303 -0.1758215108534723 -0.6443961898922309 0.7442045060153684 0 0 0
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8 3 1.1641187171852805 -0.48375305955385234 -0.6765982376736869 2 -0.47 14.0067 0.238732414637843 0.11555125429654613 0.39602168410504884 -0.9109416739556357 0 0 0
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9 2 1.3777459838125838 -0.25366338669523 0.26877644730326306 2 0.31 4.00794 0.23873241463784303 -0.9313621725731209 -0.08807883610885835 -0.3532798071353432 0 0 0
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16 1 2.6517554244980306 -2.395711042497844 0.03290833599917833 2 0.51 12.0107 0.238732414637843 -0.9292357748110288 0.368034479406453 0.032733725412307256 0 0 0
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17 4 2.230996479271064 -2.1022918943319384 1.1491948328949437 2 -0.51 15.9994 0.238732414637843 -0.031510953240420185 0.19452807867563532 0.9803906805109103 0 0 0
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1 3 -0.2799368366922683 2.472658806931284 -0.17200860244148433 1 -0.47 14.0067 0.238732414637843 0.23295119580382673 -0.8473527734924149 0.47720752050683307 0 0 0
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5 2 -0.8950176135935926 0.9356812874307134 0.40227731871484346 1 0.09 4.00794 0.23873241463784303 -0.36497959145640124 0.036001310109668457 -0.9303191944116309 0 0 0
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21 5 4.90644543902083 -4.07512052553832 -3.6215576073601046 4 -0.8472 15.9994 0.238732414637843 -0.1757814468079174 -0.7210010050074684 -0.670267434488903 0 0 0
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22 2 4.368745348862754 -4.2054270536772504 -4.4651491269372565 4 0.4236 4.00794 0.23873241463784303 -0.4212893184124181 -0.5560043452928596 0.7165015549229874 0 0 0
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23 2 5.7374928154769504 -3.5763355905184966 -3.882029719423073 4 0.4236 4.00794 0.23873241463784303 0.04872707802207754 -0.34043198728069224 -0.9390057155861986 0 0 0
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24 5 2.0684115301174013 3.1518221747664397 3.1554242678474576 5 -0.8472 15.9994 0.238732414637843 0.4714236511900419 0.858273197314799 -0.20279758349073562 0 0 0
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25 2 1.2998381073113014 3.2755513587518097 2.5092990173114837 5 0.4236 4.00794 0.23873241463784303 0.15292822161529598 -0.9462935793447818 0.2848533319524703 0 0 0
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26 2 2.5807438597688113 4.0120175892854135 3.21333983790591 5 0.4236 4.00794 0.23873241463784303 -0.523358899843679 -0.7155362540625704 -0.4627130115703671 0 0 0
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27 5 -1.961358187674436 -4.355630059608516 2.110146767353479 6 -0.8472 15.9994 0.238732414637843 -0.550381894651155 0.7130596234203497 -0.43431065320555295 0 0 0
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28 2 -2.7406520384725965 -4.0207251278130975 1.582868986167851 6 0.4236 4.00794 0.23873241463784303 0.33789250391653003 -0.004624272711539025 0.9411733484852335 0 0 0
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29 2 -1.3108232656499081 -3.599298632241076 2.2680459788743503 6 0.4236 4.00794 0.23873241463784303 0.3143354955993785 0.2985178479912606 0.9011549759264272 0 0 0
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Velocities
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1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 0.0 0.0 0.0
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 0.0 0.0 0.0
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3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 0.0 0.0 0.0
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4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 0.0 0.0 0.0
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5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 0.0 0.0 0.0
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6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 0.0 0.0 0.0
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7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 0.0 0.0 0.0
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8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 0.0 0.0 0.0
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9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 0.0 0.0 0.0
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10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 0.0 0.0 0.0
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11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 0.0 0.0 0.0
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12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 0.0 0.0 0.0
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13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 0.0 0.0 0.0
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14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 0.0 0.0 0.0
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15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 0.0 0.0 0.0
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16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 0.0 0.0 0.0
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17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 0.0 0.0 0.0
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18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 0.0 0.0 0.0
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 0.0 0.0 0.0
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20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 0.0 0.0 0.0
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21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 0.0 0.0 0.0
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22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 0.0 0.0 0.0
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23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 0.0 0.0 0.0
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24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 0.0 0.0 0.0
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25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 0.0 0.0 0.0
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26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 0.0 0.0 0.0
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 0.0 0.0 0.0
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 0.0 0.0 0.0
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 0.0 0.0 0.0
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Bonds
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1 5 1 2
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2 3 1 3
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3 2 3 4
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4 2 3 5
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5 1 3 6
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6 3 6 8
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7 4 6 7
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8 5 8 9
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9 3 8 10
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10 2 10 11
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11 1 10 12
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12 1 10 16
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13 2 12 13
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14 2 12 14
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15 2 12 15
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16 4 16 17
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17 5 18 19
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18 5 18 20
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19 5 21 22
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20 5 21 23
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21 5 24 25
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22 5 24 26
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23 5 27 28
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24 5 27 29
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Angles
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1 4 2 1 3
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2 4 1 3 5
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3 4 1 3 4
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4 4 1 3 6
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5 4 4 3 5
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6 2 5 3 6
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7 2 4 3 6
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8 3 3 6 7
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9 3 3 6 8
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10 3 7 6 8
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11 2 6 8 9
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12 2 9 8 10
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13 3 6 8 10
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14 2 8 10 11
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15 3 8 10 16
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16 2 11 10 12
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17 1 12 10 16
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18 1 8 10 12
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19 2 11 10 16
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20 2 10 12 15
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21 2 10 12 14
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22 2 10 12 13
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23 4 13 12 15
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24 4 13 12 14
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25 4 14 12 15
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26 4 10 16 17
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27 1 19 18 20
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28 1 22 21 23
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29 1 25 24 26
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30 1 28 27 29
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Dihedrals
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1 2 2 1 3 6
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2 2 2 1 3 4
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3 3 2 1 3 5
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4 1 1 3 6 8
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5 1 1 3 6 7
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6 5 4 3 6 8
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7 5 4 3 6 7
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8 5 5 3 6 8
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9 5 5 3 6 7
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10 4 3 6 8 9
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11 3 3 6 8 10
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12 3 7 6 8 9
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13 4 7 6 8 10
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14 2 6 8 10 12
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15 2 6 8 10 16
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16 2 6 8 10 11
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17 2 9 8 10 12
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18 4 9 8 10 16
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19 5 9 8 10 11
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20 5 8 10 12 13
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21 1 8 10 12 14
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22 5 8 10 12 15
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23 4 8 10 16 17
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24 5 11 10 12 13
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25 5 11 10 12 14
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26 5 11 10 12 15
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27 2 11 10 16 17
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28 2 12 10 16 17
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29 5 16 10 12 13
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30 5 16 10 12 14
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31 5 16 10 12 15
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Impropers
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1 1 6 3 8 7
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2 2 8 6 10 9
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