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improved.md.dat
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403 lines (403 loc) · 60.5 KB
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# Thermodynamic data from improved.md.lmp
# Step Temp PotEng KinEng TotEng Press v_n1_in v_n2_in c_sumcoor12
0 1 -1.2548995 1.4986162 0.24371669 0.016746383 0 120 0.037344398
1000 1 -0.36139777 1.4977205 1.1363227 0.017691284 11 116 0.010373444
2000 0.99173484 -0.30068041 1.4862299 1.1855495 0.017353865 19 114 0.0093360996
3000 0.96725811 -0.25259611 1.4495487 1.1969526 0.015862704 30 113 0.013485477
4000 1.0113508 -0.21883507 1.5156267 1.2967916 0.017216483 31 110 0.011410788
5000 0.97284325 -0.23693988 1.4579187 1.2209788 0.015814662 42 108 0.011410788
6000 0.97284325 -0.23777936 1.4545635 1.2167841 0.016064547 46 109 0.014522822
7000 0.97060439 -0.22134319 1.5392662 1.3179231 0.017251371 52 109 0.014522822
8000 1.027125 -0.20531364 1.4565314 1.2512178 0.016949137 49 108 0.011410788
9000 0.97496748 -0.22302348 1.4611021 1.2380786 0.01643556 56 107 0.017634855
10000 1.0020919 -0.21246156 1.5017512 1.2892896 0.016417804 58 107 0.01659751
11000 0.9689374 -0.19703603 1.4520653 1.2550293 0.015689391 63 105 0.012448133
12000 0.97692026 -0.2104534 1.4640286 1.2535752 0.015643918 57 105 0.012448133
13000 0.97692026 -0.19439528 1.5108172 1.3164219 0.016426308 65 105 0.014522822
14000 1.013557 -0.19640854 1.518933 1.3225245 0.017034092 66 106 0.01659751
15000 1.0044761 -0.20689087 1.5053242 1.2984333 0.016812646 68 108 0.015560166
16000 0.99426082 -0.1977229 1.4900154 1.2922925 0.016319489 74 106 0.012448133
17000 1.0558221 -0.21095526 1.5822721 1.3713169 0.017464205 73 107 0.023858921
18000 1.0558221 -0.2075759 1.5167056 1.3091297 0.016442614 81 107 0.019709544
19000 1.0004077 -0.22200773 1.4992272 1.2772195 0.015548181 78 106 0.018672199
20000 0.98672129 -0.2025299 1.4787165 1.2761866 0.015698708 86 106 0.020746888
21000 0.99468369 -0.22134236 1.4906491 1.2693068 0.015658005 88 105 0.02593361
22000 1.0189234 -0.20158298 1.5269751 1.3253921 0.016176796 99 104 0.018672199
23000 0.99391478 -0.17726994 1.4894968 1.3122269 0.016538494 95 105 0.020746888
24000 0.99307274 -0.20334677 1.4882349 1.2848882 0.016993428 90 105 0.023858921
25000 1.0069199 -0.197498 1.5089866 1.3114886 0.016554503 95 105 0.024896266
26000 0.98782474 -0.2172715 1.4803702 1.2630987 0.016006614 91 105 0.021784232
27000 0.99127862 -0.21034705 1.4855462 1.2751992 0.015876171 95 104 0.019709544
28000 1.0110235 -0.21475619 1.5151362 1.30038 0.016002356 93 104 0.019709544
29000 0.99105813 -0.20673817 1.4852158 1.2784776 0.015902796 101 103 0.019709544
30000 0.99105813 -0.21411127 1.4976552 1.283544 0.016604106 102 104 0.028008299
31000 1.016173 -0.20657308 1.5228534 1.3162803 0.016203624 106 102 0.023858921
32000 1.0107034 -0.20822837 1.5146565 1.3064281 0.016508195 112 103 0.030082988
33000 0.96834946 -0.20842263 1.4511842 1.2427616 0.01563252 105 103 0.03526971
34000 0.96834946 -0.20840444 1.4596371 1.2512327 0.01495438 109 103 0.021784232
35000 1.0089509 -0.20675501 1.5120301 1.3052751 0.016056905 105 103 0.032157676
36000 1.0041145 -0.19995987 1.5047823 1.3048224 0.016328486 109 102 0.02593361
37000 0.99211769 -0.20393635 1.4868037 1.2828673 0.016144387 108 104 0.029045643
38000 0 -0.20035753 1.5067501 1.3063926 0.016601043 112 102 0.037344398
39000 0.99617026 -0.20584154 1.4928769 1.2870354 0.014990867 115 103 0.022821577
40000 0.99617026 -0.20089712 1.4338273 1.2329302 0.015291127 123 103 0.029045643
41000 1.0140577 -0.2191142 1.5196834 1.3005692 0.015653014 112 106 0.022821577
42000 1.0140577 -0.19758987 1.4695238 1.2719339 0.015262973 109 103 0.01659751
43000 0.96038583 -0.20877741 1.4392498 1.2304724 0.016263786 111 102 0.03526971
44000 1.0120422 -0.21444662 1.5166629 1.3022163 0.015679313 108 102 0.021784232
45000 0.97100385 -0.19738648 1.4551621 1.2577757 0.015754155 109 100 0.022821577
46000 0.97100385 -0.21003574 1.4966295 1.2865938 0.01629391 106 101 0.024896266
47000 1.0164071 -0.20018179 1.5232041 1.3230224 0.016134122 113 100 0.024896266
48000 1.0279622 -0.19094983 1.5405209 1.349571 0.017918433 122 100 0.032157676
49000 1.0279622 -0.21422195 1.5247678 1.3105458 0.017293618 122 99 0.032157676
50000 1.0094862 -0.21074455 1.5128324 1.3020878 0.016227711 120 99 0.030082988
51000 1.0181101 -0.21920787 1.5257564 1.3065485 0.015797542 113 100 0.017634855
52000 0.99638302 -0.20587673 1.4931958 1.287319 0.015435272 122 99 0.029045643
53000 0.99638302 -0.21362044 1.5699649 1.3563445 0.015861263 119 97 0.030082988
54000 1.0109409 -0.22173315 1.5150125 1.2932793 0.01596719 123 97 0.02593361
55000 1.0120518 -0.21167124 1.5166773 1.3050061 0.015856865 122 97 0.023858921
56000 1.002076 -0.19581049 1.5017274 1.3059169 0.016524112 122 98 0.030082988
57000 1.002076 -0.19710889 1.4631741 1.2660652 0.016244441 126 97 0.028008299
58000 1.0033831 -0.21696107 1.5036862 1.2867252 0.015729113 125 97 0.02593361
59000 0.98127849 -0.22692135 1.4705599 1.2436385 0.015499702 133 97 0.036307054
60000 1.0103727 -0.22532867 1.5141609 1.2888323 0.016381945 132 97 0.037344398
61000 0.99819116 -0.22904691 1.4959055 1.2668586 0.015882792 136 96 0.036307054
62000 0.99344677 -0.22300693 1.4887955 1.2657885 0.015575552 135 96 0.039419087
63000 0.9851725 -0.20445017 1.4763955 1.2719453 0.01504363 138 95 0.024896266
64000 1.013967 -0.22088226 1.5195474 1.2986652 0.015647994 144 94 0.032157676
65000 0.99004954 -0.2155596 1.4837043 1.2681447 0.015615917 142 90 0.031120332
66000 0.98867409 -0.22061281 1.481643 1.2610302 0.016242442 143 92 0.034232365
67000 0.99144249 -0.21590606 1.4857918 1.2698858 0.01640166 148 92 0.032157676
68000 1.0434468 -0.2104096 1.5637263 1.3533167 0.016704483 140 93 0.024896266
69000 1.0048321 -0.22353579 1.5058578 1.282322 0.014667377 136 93 0.031120332
70000 1.0464439 -0.21351081 1.5682178 1.354707 0.016411915 141 92 0.038381743
71000 1.0279286 -0.21528123 1.5404705 1.3251893 0.016169939 141 93 0.040456432
72000 0.98069293 -0.20637145 1.4696823 1.2633109 0.015921164 136 93 0.044605809
73000 0.96706922 -0.2048722 1.4492656 1.2443934 0.016246385 140 91 0.037344398
74000 0.96706922 -0.20346606 1.5227438 1.3192778 0.015916668 137 90 0.02593361
75000 1.0160999 -0.20754292 1.4785103 1.2709674 0.016315257 143 92 0.037344398
76000 0.98658366 -0.19920073 1.4374607 1.23826 0.015650849 145 91 0.032157676
77000 0.95919202 -0.20350759 1.5131339 1.3096264 0.016815753 148 91 0.028008299
78000 1.0386561 -0.20027729 1.5565469 1.3562696 0.016657769 142 93 0.030082988
79000 1.0018326 -0.20853383 1.5013626 1.2928287 0.015205864 144 90 0.031120332
80000 0.98265485 -0.20160589 1.4726225 1.2710166 0.015645885 152 89 0.019709544
81000 0.98265485 -0.20026743 1.5085676 1.3083002 0.015959195 144 88 0.02593361
82000 1.0181871 -0.21562582 1.5258716 1.3102458 0.015880206 141 87 0.032157676
83000 1.0181871 -0.22413399 1.5080381 1.2839041 0.01744812 149 90 0.047717842
84000 1.0116612 -0.22719151 1.5160919 1.2889004 0.015580108 151 90 0.043568465
85000 1.0239202 -0.20001224 1.5344635 1.3344512 0.017337462 152 90 0.036307054
86000 1.0376979 -0.21585768 1.5551109 1.3392533 0.016314656 157 92 0.04253112
87000 0.97299492 -0.21737236 1.458146 1.2407736 0.015854917 146 94 0.038381743
88000 0.97299492 -0.21209988 1.5058607 1.2937608 0.014853135 156 93 0.030082988
89000 1.0081146 -0.23167135 1.510777 1.2791056 0.016061557 153 94 0.040456432
90000 0.9682167 -0.22089689 1.4509853 1.2300884 0.016191938 144 95 0.040456432
91000 0.98415314 -0.20220131 1.4748679 1.2726666 0.016429997 145 94 0.028008299
92000 0.98415314 -0.20373956 1.4958097 1.2920701 0.017210465 149 93 0.036307054
93000 0.99812725 -0.20126718 1.5152414 1.3139742 0.016326086 151 90 0.023858921
94000 0.99282824 -0.21210755 1.4878685 1.275761 0.01497847 157 88 0.037344398
95000 0.99282824 -0.21840613 1.4532952 1.2348891 0.015844238 153 89 0.048755187
96000 1.0052707 -0.20969558 1.506515 1.2968194 0.015867731 152 91 0.04253112
97000 1.0147522 -0.20800635 1.5207241 1.3127178 0.015875732 150 91 0.032157676
98000 0.98252617 -0.22247301 1.4724297 1.2499567 0.015421835 152 90 0.047717842
99000 0.97034671 -0.21974596 1.4541773 1.2344314 0.015393526 161 89 0.034232365
100000 1.0056921 -0.2191381 1.5071465 1.2880084 0.015577349 161 91 0.038381743
101000 1.0171085 -0.23537751 1.5242553 1.2888778 0.015320451 169 89 0.037344398
102000 0.99282648 -0.22286024 1.4878659 1.2650056 0.014800695 163 89 0.031120332
103000 0.99282648 -0.20176033 1.487629 1.2858687 0.015251122 150 88 0.028008299
104000 0.99266841 -0.21229087 1.5222304 1.3099395 0.015534058 159 88 0.037344398
105000 1.0157573 -0.22566291 1.4987448 1.2730819 0.015794925 160 89 0.037344398
106000 1.0000858 -0.22191818 1.5062967 1.2843785 0.015569166 161 90 0.044605809
107000 1.0170568 -0.20640076 1.5241778 1.317777 0.016093144 163 88 0.028008299
108000 1.0267791 -0.21983816 1.5387478 1.3189096 0.016937463 168 87 0.043568465
109000 0.98910735 -0.2040072 1.4822923 1.2782851 0.016238204 164 86 0.03526971
110000 0.98988782 -0.22580899 1.483462 1.257653 0.015247363 163 89 0.034232365
111000 0.98988782 -0.21511754 1.4961826 1.2810651 0.016319957 174 89 0.046680498
112000 0.99837609 -0.20497879 1.4427246 1.2377458 0.015276408 171 86 0.032157676
113000 0.94113362 -0.21687501 1.4103981 1.1935231 0.014717534 176 86 0.039419087
114000 0.94113362 -0.21342218 1.4663002 1.252878 0.01593425 175 85 0.046680498
115000 1.0121843 -0.21452745 1.5168759 1.3023484 0.016967288 175 85 0.048755187
116000 0.98915516 -0.2297107 1.482364 1.2526533 0.015920627 185 87 0.037344398
117000 1.0055327 -0.22462304 1.5069076 1.2822846 0.015221626 187 86 0.039419087
118000 0.97412681 -0.21615943 1.4598423 1.2436828 0.016112772 180 86 0.039419087
119000 0.98320655 -0.23397445 1.4734493 1.2394749 0.014894634 181 85 0.037344398
120000 1.0109639 -0.23118521 1.515047 1.2838618 0.015965477 177 82 0.04253112
121000 0.9779814 -0.22273406 1.4656188 1.2428847 0.0148848 170 83 0.038381743
122000 0.9942097 -0.22799986 1.4899388 1.2619389 0.015427163 175 83 0.031120332
123000 0.99772521 -0.20837046 1.4952072 1.2868367 0.017050503 174 81 0.04253112
124000 0.99772521 -0.20865234 1.4549147 1.2462623 0.015233764 167 80 0.034232365
125000 0.99873504 -0.23970673 1.4967205 1.2570138 0.015557486 175 81 0.049792531
126000 0.97907766 -0.23095259 1.4672617 1.2363091 0.015520502 183 81 0.039419087
127000 1.0161752 -0.21352741 1.5228567 1.3093293 0.016602149 188 80 0.038381743
128000 1.0161752 -0.21570814 1.5144785 1.2987703 0.015966382 183 80 0.036307054
129000 1.0105846 -0.21460779 1.4737821 1.2591743 0.014645984 182 78 0.029045643
130000 1.0037428 -0.19626307 1.5042253 1.3079622 0.017312238 180 78 0.041493776
131000 0.98281935 -0.21025099 1.472869 1.262618 0.015760109 170 77 0.03526971
132000 0.98448222 -0.21584826 1.475361 1.2595128 0.014803437 170 77 0.047717842
133000 0.98448222 -0.21993663 1.478819 1.2588824 0.015024495 174 78 0.041493776
134000 0.95645902 -0.22753292 1.433365 1.2058321 0.013906134 187 81 0.030082988
135000 0.95645902 -0.21319376 1.4865493 1.2733555 0.016110912 181 80 0.050829876
136000 0.99194794 -0.20877478 1.5238357 1.3150609 0.016344564 182 80 0.046680498
137000 0.99205893 -0.21321966 1.4867156 1.273496 0.016087757 177 79 0.039419087
138000 1.0418592 -0.22061304 1.561347 1.340734 0.016131533 181 80 0.040456432
139000 0.98035518 -0.20328456 1.4691762 1.2658916 0.014523033 185 79 0.032157676
140000 0.98035518 -0.21833626 1.4761806 1.2578443 0.014737664 188 78 0.039419087
141000 1.0229156 -0.21807217 1.5329579 1.3148857 0.015265445 181 78 0.026970954
142000 0.99439906 -0.21279625 1.4902226 1.2774263 0.016151033 187 81 0.043568465
143000 0.99439906 -0.24581016 1.4960544 1.2502443 0.014250757 188 80 0.037344398
144000 0.97424538 -0.23603921 1.4600199 1.2239807 0.014762727 189 80 0.043568465
145000 0.97424538 -0.24446271 1.4865701 1.2421074 0.014998503 174 80 0.041493776
146000 0.99774761 -0.22947604 1.4952408 1.2657647 0.016279738 180 79 0.050829876
147000 0.95780737 -0.2149935 1.4353857 1.2203922 0.014485329 174 80 0.024896266
148000 0.95780737 -0.23707181 1.5082132 1.2711414 0.015135895 179 83 0.039419087
149000 0.99550902 -0.22779406 1.491886 1.2640919 0.015273531 177 81 0.046680498
150000 1.0403176 -0.21813641 1.5590368 1.3409004 0.016599607 179 82 0.040456432
151000 0.98680871 -0.21998695 1.4788476 1.2588606 0.014959264 180 82 0.040456432
152000 0.97076181 -0.20595892 1.4547994 1.2488405 0.014816711 180 80 0.043568465
153000 0.97076181 -0.20475986 1.4935498 1.28879 0.015315401 186 80 0.034232365
154000 0.99661929 -0.22486862 1.4745651 1.2496965 0.0149749 187 82 0.04253112
155000 0.98395112 -0.21910907 1.485159 1.26605 0.015081107 190 83 0.037344398
156000 0.99102025 -0.2211456 1.5178124 1.2966668 0.016368361 191 82 0.044605809
157000 1.0038468 -0.23918706 1.5043811 1.2651941 0.015298481 196 80 0.044605809
158000 1.0038468 -0.22782521 1.5488166 1.3209914 0.017121697 197 82 0.044605809
159000 1.0334978 -0.23115051 1.4876482 1.2564977 0.01580786 194 81 0.049792531
160000 0.99268124 -0.23751805 1.4592336 1.2217156 0.014669943 186 81 0.053941909
161000 0.97372067 -0.2261428 1.4356165 1.2094737 0.014717068 191 79 0.044605809
162000 0.9579614 -0.23893067 1.5275547 1.288624 0.015676267 199 79 0.063278008
163000 1.0193101 -0.22155766 1.4782904 1.2567327 0.016626772 187 80 0.046680498
164000 0.9864369 -0.20355581 1.5252304 1.3216746 0.017359694 195 79 0.04253112
165000 1.0420981 -0.22558724 1.5617051 1.3361179 0.01722334 193 80 0.049792531
166000 0.96846336 -0.20720766 1.4513549 1.2441473 0.016445103 181 76 0.053941909
167000 0.9987097 -0.23155682 1.4966826 1.2651258 0.01461489 183 76 0.04253112
168000 0.9987097 -0.22923658 1.5550267 1.3257902 0.015640266 185 78 0.045643154
169000 1.0380356 -0.23125452 1.555617 1.3243625 0.016713561 180 78 0.05186722
170000 1.0380356 -0.2336204 1.4609891 1.2273687 0.015755401 184 79 0.047717842
171000 0.9748921 -0.21916835 1.3853206 1.1661522 0.014978461 171 77 0.036307054
172000 0.96326161 -0.22072243 1.4435595 1.2228371 0.015251443 170 77 0.033195021
173000 0.96326161 -0.22836257 1.5777898 1.3494272 0.015938086 171 77 0.036307054
174000 0.97099916 -0.22282243 1.4551551 1.2323327 0.014964376 181 81 0.041493776
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