File: h2o-co2.data

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lammps 20220106.git7586adbb6a%2Bds1-2
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LAMMPS data file via write_data, version 22 Oct 2020, timestep = 0

384 atoms
4 atom types
2 bond types
2 angle types

-10.0 10.0 xlo xhi
-10.0 10.0 ylo yhi
-10.0 10.0 zlo zhi

Masses

1 15.9994
2 1
3 12.0107
4 15.9994

PairIJ Coeffs # lj/cut/coul/cut

1 1 0.15535 3.166 14
1 2 0 0 14
1 3 0.0912928 2.983 14
1 4 0.156159 3.108 14
2 2 0 0 14
2 3 0 1.4 14
2 4 0 1.525 14
3 3 0.053649 2.8 14
3 4 0.0917684 2.925 14
4 4 0.156973 3.05 14

Bond Coeffs # harmonic

1 1000 1
2 1000 1.16

Angle Coeffs # harmonic

1 100 109.47
2 100 180

Atoms # hybrid

1 1 -9.915603425183674 9.642074614047225 9.886373806057632 1 1 1 -0.8472 0 -1 -1
2 2 -9.955077256991814 9.952071397945474 -9.163725932085827 1 1 2 0.4236 0 -1 0
3 2 9.870680682175488 -9.594146011992699 9.277352126028195 1 1 3 0.4236 -1 0 -1
4 1 -5.377413308169694 -9.975845367284359 9.928445655374531 2 1 1 -0.8472 0 0 -1
5 2 -4.868089392205772 9.173804835517629 -9.939414010387674 2 1 2 0.4236 0 -1 0
6 2 -4.754497299624534 -9.19795946823327 -9.989031644986857 2 1 3 0.4236 0 0 0
7 1 0.2862645369165933 -9.834750023705109 9.802796207089045 3 1 1 -0.8472 0 0 -1
8 2 -0.20506315473823142 -9.416615546409432 -9.433183272761259 3 1 2 0.4236 0 0 0
9 2 -0.08120138217836187 9.25136557011454 9.630387065672213 3 1 3 0.4236 0 -1 -1
10 1 4.954244542709665 9.733846444128554 9.725750116636055 4 1 1 -0.8472 0 -1 -1
11 2 5.314186858355006 9.562011307112279 -9.357254293410282 4 1 2 0.4236 0 -1 0
12 2 4.731568598935329 -9.295857751240833 9.631504176774227 4 1 3 0.4236 0 0 -1
13 1 -9.885042196263848 -5.366646729833796 -9.977658232783796 5 1 1 -0.8472 0 0 0
14 2 -9.499988310087788 -4.607821917003056 -9.452410572081622 5 1 2 0.4236 0 0 0
15 2 9.385030506351637 -5.025531353163147 9.430068804865417 5 1 3 0.4236 -1 0 -1
16 1 -5.3381930384891545 -4.817187821023332 -9.98130637447481 6 1 1 -0.8472 0 0 0
17 2 -4.814226078866727 -5.143876565241305 -9.194731656774504 6 1 2 0.4236 0 0 0
18 2 -4.8475808826441185 -5.038935613735363 9.176038031249314 6 1 3 0.4236 0 0 -1
19 1 -0.17437585816420464 -5.00267209015634 -9.656881659301497 7 1 1 -0.8472 0 0 0
20 2 0.5142734508723548 -5.661488493390246 -9.959684850984493 7 1 2 0.4236 0 0 0
21 2 -0.3398975927081498 -4.335839416453415 9.61656651028599 7 1 3 0.4236 0 0 -1
22 1 5.027007160081784 -5.376778433628809 -9.926156239555816 8 1 1 -0.8472 0 0 0
23 2 5.040872603784614 -4.651165711374701 -9.238216835484566 8 1 2 0.4236 0 0 0
24 2 4.932120236133603 -4.97205585499649 9.164373075040384 8 1 3 0.4236 0 0 -1
25 1 -9.774983021942727 -0.11627625671956153 9.710187185567547 9 1 1 -0.8472 0 0 -1
26 2 -9.547719336441409 -0.18624762678535645 -9.31851372479864 9 1 2 0.4236 0 0 0
27 2 9.322702358384136 0.30252388350491777 9.608326539231093 9 1 3 0.4236 -1 0 -1
28 1 -4.839301125374413 -0.3224292196811998 9.864502598955395 10 1 1 -0.8472 0 0 -1
29 2 -4.437095111731628 0.2761002399087885 -9.442706303026958 10 1 2 0.4236 0 0 0
30 2 -5.723603762893959 0.04632897977241136 9.578203704071562 10 1 3 0.4236 0 0 -1
31 1 0.3575211513985558 0.13924369294039318 -9.96943701619651 11 1 1 -0.8472 0 0 0
32 2 -0.15738037709944985 -0.29662855771206287 -9.231291709389254 11 1 2 0.4236 0 0 0
33 2 -0.20014077429910587 0.1573848647716694 9.200728725585764 11 1 3 0.4236 0 0 -1
34 1 4.945607877161568 0.17822976107332558 -9.663221252242849 12 1 1 -0.8472 0 0 0
35 2 5.686261102802035 -0.4628832126235319 -9.864153208899683 12 1 2 0.4236 0 0 0
36 2 4.368131020036397 0.284653451550206 9.527374461142534 12 1 3 0.4236 0 0 -1
37 1 9.834131265901467 5.002816508870191 -9.652690475186276 13 1 1 -0.8472 -1 0 0
38 2 -9.523525531039581 4.309893511844079 -9.980134556788492 13 1 2 0.4236 0 0 0
39 2 9.689394265138116 5.68728997928573 9.63282503197477 13 1 3 0.4236 -1 0 -1
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43 1 0.08644475731548724 4.625177647828908 -9.986591646424854 15 1 1 -0.8472 0 0 0
44 2 0.483199632298402 5.33056133050579 -9.399236450405876 15 1 2 0.4236 0 0 0
45 2 -0.5696443896138887 5.044261021665302 9.38582809683073 15 1 3 0.4236 0 0 -1
46 1 5.279904505775219 4.8738580855036995 9.767866502301072 16 1 1 -0.8472 0 0 -1
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49 1 9.908445669769623 9.636632008310487 -4.912103567014368 17 1 1 -0.8472 -1 -1 0
50 2 -9.305514433129819 -9.862297561377305 -4.550114063115585 17 1 2 0.4236 0 0 0
51 2 9.397068763360195 -9.774334446933182 -5.537782369870047 17 1 3 0.4236 -1 0 0
52 1 -5.201907594124834 -9.68877920222961 -5.102563220356437 18 1 1 -0.8472 0 0 0
53 2 -4.940302726022812 9.565133612451614 -5.714840528272083 18 1 2 0.4236 0 -1 0
54 2 -4.857789679852353 -9.876354410222005 -4.182596251371481 18 1 3 0.4236 0 0 0
55 1 0.37327634941779875 -9.91440084751388 -4.961505484040201 19 1 1 -0.8472 0 0 0
56 2 -0.024482580199505652 9.563262486125167 -5.715772636834634 19 1 2 0.4236 0 -1 0
57 2 -0.34879376921829297 -9.648861638611287 -4.322721879125167 19 1 3 0.4236 0 0 0
58 1 5.099017423466195 9.70150361815792 -4.778099717040957 20 1 1 -0.8472 0 -1 0
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61 1 9.67209962879851 -5.197853819118096 -5.0384641199861475 21 1 1 -0.8472 -1 0 0
62 2 9.738936599885 -4.205377815142725 -4.936039036490629 21 1 2 0.4236 -1 0 0
63 2 -9.41103622868351 -5.5967683657391785 -5.025496843523223 21 1 3 0.4236 0 0 0
64 1 -4.689795490189235 -5.165487837213749 -4.843375565356555 22 1 1 -0.8472 0 0 0
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68 2 -0.6036354578743581 -5.514703146142694 -5.272716750031286 23 1 2 0.4236 0 0 0
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72 2 5.522502460015175 -4.410843220517918 -5.28904387862121 24 1 3 0.4236 0 0 0
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74 2 -9.500257580872022 0.5235593797386398 -4.5759568290706625 25 1 2 0.4236 0 0 0
75 2 9.334767974305263 -0.18029470620355853 -5.478143353195513 25 1 3 0.4236 -1 0 0
76 1 -5.307686388170551 -0.09393136703842697 -4.788693917454198 26 1 1 -0.8472 0 0 0
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81 2 -0.6721579504645518 -0.17907891239614798 -5.46882334419513 27 1 3 0.4236 0 0 0
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