MD Pt-Si-Pt, 40000fs, step=4fs, 100 steps save traj., k=1, very fast, low precision, SCF_iter=200
1.0
11.70828000 0.00000000 0.00000000
0.00000000 7.80552000 0.00000000
0.00000000 0.00000000 59.09960250
Si Pt
144 144
Direct
0.15688478 0.36480545 0.26791670 # 1 Si1
0.18494029 0.09612867 0.73717516 # 2 Si2
0.14336091 0.38890842 0.36756886 # 3 Si3
0.15686790 0.14733950 0.62820582 # 4 Si4
0.16091546 0.39182752 0.46606195 # 5 Si5
0.17721622 0.15539541 0.53494849 # 6 Si6
0.16280349 0.39012033 0.55910320 # 7 Si7
0.15221899 0.17042104 0.44146529 # 8 Si8
0.14996986 0.39542329 0.65960244 # 9 Si9
0.17019640 0.15940049 0.34603751 # 10 Si10
0.11198575 0.37800473 0.76275246 # 11 Si11
0.20390240 0.13303729 0.24600951 # 12 Si12
0.98667291 0.42042341 0.29542510 # 13 Si13
0.04014580 0.12421652 0.71321443 # 14 Si14
0.99724954 0.37684409 0.39677433 # 15 Si15
0.98167573 0.13936762 0.60215653 # 16 Si16
0.98742051 0.42400378 0.48722875 # 17 Si17
0.01246956 0.18185706 0.50856500 # 18 Si18
0.00134436 0.38065221 0.58404503 # 19 Si19
0.96557107 0.12136403 0.41985551 # 20 Si20
0.98962660 0.36473297 0.68647615 # 21 Si21
0.00180751 0.16432291 0.32237535 # 22 Si22
0.97342133 0.25799953 0.76747356 # 23 Si23
0.98870742 0.14027370 0.24081057 # 24 Si24
0.13420210 0.88909990 0.26889953 # 25 Si25
0.16629516 0.58831585 0.73655413 # 26 Si26
0.15868070 0.90078443 0.37195319 # 27 Si27
0.18233590 0.62548632 0.63569673 # 28 Si28
0.16847740 0.88372755 0.46668050 # 29 Si29
0.12910681 0.66232948 0.53539253 # 30 Si30
0.15376643 0.91601975 0.55996173 # 31 Si31
0.18585236 0.64599350 0.44407828 # 32 Si32
0.18017259 0.88187261 0.65817186 # 33 Si33
0.16627497 0.66836007 0.34663154 # 34 Si34
0.21614883 0.87162771 0.77060878 # 35 Si35
0.15675907 0.61589490 0.25398759 # 36 Si36
0.99669881 0.90983182 0.29677852 # 37 Si37
0.99898712 0.60865497 0.71504829 # 38 Si38
0.99130440 0.86053224 0.39644823 # 39 Si39
0.00158163 0.64042164 0.60751563 # 40 Si40
0.99233111 0.91388708 0.48500397 # 41 Si41
0.96900025 0.66696898 0.50821601 # 42 Si42
0.97949987 0.91368676 0.57978568 # 43 Si43
0.00798619 0.62427846 0.42083267 # 44 Si44
0.03085575 0.87393900 0.68771058 # 45 Si45
0.99052683 0.66773792 0.32588505 # 46 Si46
0.90745379 0.98170662 0.77275264 # 47 Si47
0.98180756 0.62032810 0.23755371 # 48 Si48
0.48513460 0.41119759 0.26958910 # 49 Si49
0.52288180 0.10756326 0.73365827 # 50 Si50
0.47536960 0.40554087 0.37342391 # 51 Si51
0.49234711 0.08827245 0.63150461 # 52 Si52
0.47219465 0.38288491 0.46691324 # 53 Si53
0.51458025 0.12339809 0.53897320 # 54 Si54
0.49814486 0.37841879 0.56083463 # 55 Si55
0.46719970 0.11642621 0.44083476 # 56 Si56
0.49901702 0.34829691 0.65797016 # 57 Si57
0.47862535 0.13394250 0.34746597 # 58 Si58
0.55922240 0.34236792 0.74763453 # 59 Si59
0.45872638 0.18537688 0.24884408 # 60 Si60
0.31569151 0.40025344 0.29361327 # 61 Si61
0.34030995 0.12548554 0.70762383 # 62 Si62
0.29870112 0.42081587 0.39482489 # 63 Si63
0.32899137 0.11503058 0.60650615 # 64 Si64
0.32561302 0.37357491 0.49431945 # 65 Si65
0.35133763 0.10565139 0.51385213 # 66 Si66
0.33776526 0.40765705 0.58166904 # 67 Si67
0.29826007 0.15177974 0.41606024 # 68 Si68
0.32859797 0.35181611 0.68108767 # 69 Si69
0.31782086 0.13375593 0.31977626 # 70 Si70
0.31997441 0.30582824 0.76374398 # 71 Si71
0.25100492 0.90765920 0.22175219 # 72 Si72
0.48275061 0.92702313 0.27156175 # 73 Si73
0.51169964 0.60751444 0.73315219 # 74 Si74
0.49382760 0.89968990 0.37169737 # 75 Si75
0.49918005 0.61076721 0.63488175 # 76 Si76
0.47929841 0.88347134 0.46112190 # 77 Si77
0.49549652 0.61524160 0.53786591 # 78 Si78
0.48829567 0.86533144 0.55920982 # 79 Si79
0.51173936 0.63614849 0.44036724 # 80 Si80
0.52765926 0.84493176 0.65630451 # 81 Si81
0.49600547 0.64918452 0.34533997 # 82 Si82
0.45541043 0.87583836 0.75268149 # 83 Si83
0.49241901 0.74479711 0.24584451 # 84 Si84
0.32534917 0.89989133 0.29304867 # 85 Si85
0.32804785 0.60156454 0.70734285 # 86 Si86
0.33021181 0.92380998 0.39540257 # 87 Si87
0.34518007 0.63548961 0.61093615 # 88 Si88
0.33061891 0.87421518 0.48998867 # 89 Si89
0.33267488 0.62283485 0.51479774 # 90 Si90
0.33182904 0.88061952 0.58468589 # 91 Si91
0.34454970 0.68016631 0.42379048 # 92 Si92
0.33841182 0.87489993 0.68563004 # 93 Si93
0.32153042 0.66657157 0.31571429 # 94 Si94
0.38465897 0.54743141 0.77697288 # 95 Si95
0.31869128 0.69129363 0.23470068 # 96 Si96
0.81596456 0.37418094 0.27360145 # 97 Si97
0.84112622 0.11565566 0.73226861 # 98 Si98
0.82590661 0.37604112 0.37470225 # 99 Si99
0.80031133 0.10824183 0.63314318 # 100 Si100
0.80393582 0.35730648 0.46507135 # 101 Si101
0.83876742 0.13523232 0.53562945 # 102 Si102
0.82757999 0.37605602 0.56077254 # 103 Si103
0.80177266 0.13200665 0.44142114 # 104 Si104
0.81870577 0.37560008 0.65660434 # 105 Si105
0.81989873 0.13329050 0.34689281 # 106 Si106
0.79147465 0.33991833 0.75306540 # 107 Si107
0.80327199 0.14073486 0.24356673 # 108 Si108
0.65838881 0.42391872 0.29503018 # 109 Si109
0.68760694 0.13322300 0.70808701 # 110 Si110
0.66093095 0.40395740 0.39550688 # 111 Si111
0.64281971 0.13239238 0.60743982 # 112 Si112
0.64347423 0.40041669 0.48924523 # 113 Si113
0.66969475 0.13270196 0.51066508 # 114 Si114
0.66096525 0.37206238 0.58163886 # 115 Si115
0.64379288 0.17861745 0.41850262 # 116 Si116
0.67046407 0.36015075 0.68220544 # 117 Si117
0.65350867 0.10034211 0.32607088 # 118 Si118
0.67610928 0.57471307 0.76026551 # 119 Si119
0.63406548 0.95907140 0.23916570 # 120 Si120
0.83853635 0.89009761 0.27305724 # 121 Si121
0.83378391 0.57929672 0.73617137 # 122 Si122
0.81626104 0.88922406 0.37347406 # 123 Si123
0.80332961 0.61871721 0.63721485 # 124 Si124
0.82436675 0.86183530 0.46598299 # 125 Si125
0.81162456 0.64314730 0.53543685 # 126 Si126
0.80728409 0.90263371 0.56122471 # 127 Si127
0.83776207 0.61254370 0.44786456 # 128 Si128
0.85307159 0.87021482 0.65372823 # 129 Si129
0.80943645 0.64344485 0.34628230 # 130 Si130
0.84453668 0.85300319 0.74502031 # 131 Si131
0.79610816 0.67392100 0.25353028 # 132 Si132
0.65965823 0.91046944 0.29422888 # 133 Si133
0.67772942 0.63707718 0.70614429 # 134 Si134
0.65513782 0.91328458 0.39756579 # 135 Si135
0.67333130 0.61498704 0.60734350 # 136 Si136
0.66163943 0.88395425 0.49052766 # 137 Si137
0.65977366 0.65089897 0.51090915 # 138 Si138
0.64220365 0.87089534 0.58749130 # 139 Si139
0.67579259 0.62532794 0.42350457 # 140 Si140
0.69669835 0.88891717 0.68132382 # 141 Si141
0.65570537 0.67820849 0.31975626 # 142 Si142
0.67629094 0.97985453 0.76470924 # 143 Si143
0.62084207 0.51323914 0.24352757 # 144 Si144
0.16188839 0.11107111 0.14349858 # 145 Pt1
0.15063441 0.13700196 0.08100090 # 146 Pt2
0.18455319 0.11398743 0.01360612 # 147 Pt3
0.18837140 0.13823353 0.94803478 # 148 Pt4
0.17462354 0.12248020 0.87945814 # 149 Pt5
0.17472674 0.11548264 0.81072939 # 150 Pt6
0.00359953 0.12130864 0.84578215 # 151 Pt7
0.99489406 0.40942291 0.15126022 # 152 Pt8
0.02259039 0.11626736 0.91717846 # 153 Pt9
0.00009231 0.35299002 0.08496401 # 154 Pt10
0.01528443 0.15635204 0.98517581 # 155 Pt11
0.99276532 0.37692124 0.01339648 # 156 Pt12
0.00497377 0.10520565 0.04474292 # 157 Pt13
0.00583422 0.36442704 0.95112910 # 158 Pt14
0.98687366 0.12179989 0.11564583 # 159 Pt15
0.02431521 0.40461883 0.88556436 # 160 Pt16
0.99611742 0.15449523 0.19403477 # 161 Pt17
0.01201733 0.35125104 0.81054292 # 162 Pt18
0.16971910 0.39266669 0.84808041 # 163 Pt19
0.18661728 0.38451054 0.91502593 # 164 Pt20
0.18159491 0.37658986 0.98035928 # 165 Pt21
0.18058342 0.35724155 0.04932775 # 166 Pt22
0.14683553 0.38777408 0.11416772 # 167 Pt23
0.17021517 0.35597545 0.18026277 # 168 Pt24
0.16936983 0.62529968 0.15099813 # 169 Pt25
0.15679334 0.62808242 0.08280997 # 170 Pt26
0.17697138 0.61354092 0.01437905 # 171 Pt27
0.17112177 0.63709504 0.94966009 # 172 Pt28
0.15750701 0.62530410 0.88434499 # 173 Pt29
0.16728496 0.60789426 0.80799555 # 174 Pt30
0.00647938 0.64730388 0.85075301 # 175 Pt31
0.98961428 0.90253104 0.15646998 # 176 Pt32
0.00392546 0.64700629 0.92114119 # 177 Pt33
0.99825389 0.89311697 0.08349175 # 178 Pt34
0.99437788 0.62847487 0.97983237 # 179 Pt35
0.00119232 0.85442893 0.01309403 # 180 Pt36
0.00666387 0.62517443 0.04998256 # 181 Pt37
0.01107509 0.90605664 0.95146106 # 182 Pt38
0.97412435 0.65400581 0.11851051 # 183 Pt39
0.99807581 0.89054015 0.88377483 # 184 Pt40
0.00987864 0.56351790 0.19462654 # 185 Pt41
0.03768680 0.85577735 0.80763814 # 186 Pt42
0.16933253 0.88200248 0.84695443 # 187 Pt43
0.17489075 0.88106901 0.91900246 # 188 Pt44
0.17997087 0.87551384 0.97840387 # 189 Pt45
0.15353316 0.85469231 0.04998226 # 190 Pt46
0.15332629 0.84161336 0.11526509 # 191 Pt47
0.15431258 0.88944646 0.18885207 # 192 Pt48
0.47800948 0.09010460 0.15232305 # 193 Pt49
0.50668968 0.11684414 0.08136712 # 194 Pt50
0.48910971 0.12495960 0.01863395 # 195 Pt51
0.53118660 0.14237091 0.95019406 # 196 Pt52
0.48614234 0.14721620 0.87880629 # 197 Pt53
0.50745163 0.11056468 0.81863450 # 198 Pt54
0.32203129 0.15599367 0.84465567 # 199 Pt55
0.33405822 0.35626526 0.14488448 # 200 Pt56
0.34889238 0.17060086 0.91297275 # 201 Pt57
0.33554352 0.34411992 0.08011219 # 202 Pt58
0.34850151 0.13593777 0.98333211 # 203 Pt59
0.33213920 0.37405136 0.01732819 # 204 Pt60
0.32495037 0.09966991 0.04806048 # 205 Pt61
0.36029766 0.37874406 0.94910905 # 206 Pt62
0.32264360 0.10332794 0.11395887 # 207 Pt63
0.31945439 0.41022116 0.88095365 # 208 Pt64
0.33182401 0.12098945 0.18946161 # 209 Pt65
0.33524578 0.35806602 0.80477374 # 210 Pt66
0.51387721 0.40954685 0.84556824 # 211 Pt67
0.50744491 0.38078759 0.91421699 # 212 Pt68
0.50699603 0.37995782 0.98505873 # 213 Pt69
0.49528558 0.37094934 0.05166474 # 214 Pt70
0.49522220 0.35785007 0.11629725 # 215 Pt71
0.47662645 0.37750428 0.18737368 # 216 Pt72
0.50363867 0.61720415 0.15652945 # 217 Pt73
0.51893916 0.62911285 0.08390190 # 218 Pt74
0.49616965 0.60623109 0.01637756 # 219 Pt75
0.49788183 0.64228705 0.94894142 # 220 Pt76
0.49482709 0.63563448 0.88271308 # 221 Pt77
0.50712526 0.61675941 0.81056588 # 222 Pt78
0.33439333 0.58141379 0.84313227 # 223 Pt79
0.33831988 0.83934447 0.15222782 # 224 Pt80
0.34912573 0.62207007 0.91669342 # 225 Pt81
0.31608889 0.86446411 0.08115679 # 226 Pt82
0.33511832 0.62514044 0.98077403 # 227 Pt83
0.32268105 0.82500495 0.01542787 # 228 Pt84
0.33101136 0.61559815 0.04809008 # 229 Pt85
0.35219533 0.88669134 0.95078074 # 230 Pt86
0.33170399 0.61954787 0.11751466 # 231 Pt87
0.34583177 0.88074806 0.87914100 # 232 Pt88
0.32571958 0.63589765 0.19505229 # 233 Pt89
0.33003569 0.88507401 0.81153707 # 234 Pt90
0.48715031 0.87570835 0.84751649 # 235 Pt91
0.50859906 0.88967014 0.91368925 # 236 Pt92
0.50788902 0.87831616 0.98248250 # 237 Pt93
0.49800926 0.86294563 0.05039763 # 238 Pt94
0.49775717 0.87420672 0.11928153 # 239 Pt95
0.49995169 0.86117608 0.19058075 # 240 Pt96
0.82030772 0.12245003 0.15580974 # 241 Pt97
0.81811118 0.12729301 0.08302621 # 242 Pt98
0.82809655 0.10905639 0.01550750 # 243 Pt99
0.82177175 0.15514224 0.94849579 # 244 Pt100
0.84460620 0.11763542 0.88137875 # 245 Pt101
0.84313478 0.09676353 0.80373441 # 246 Pt102
0.69123894 0.12518211 0.84612151 # 247 Pt103
0.65758906 0.36339898 0.15866677 # 248 Pt104
0.67705180 0.11108500 0.91523957 # 249 Pt105
0.68348834 0.37915736 0.08677855 # 250 Pt106
0.67978135 0.14987115 0.98126324 # 251 Pt107
0.68115024 0.38704785 0.01740864 # 252 Pt108
0.65815131 0.13555721 0.05168879 # 253 Pt109
0.67237818 0.39654424 0.94903742 # 254 Pt110
0.65664832 0.11309395 0.12055830 # 255 Pt111
0.67586182 0.38149576 0.88519363 # 256 Pt112
0.64752292 0.12917400 0.19509277 # 257 Pt113
0.63726075 0.34802823 0.80200226 # 258 Pt114
0.82439648 0.35142728 0.85087231 # 259 Pt115
0.83834824 0.37027224 0.91646809 # 260 Pt116
0.84201835 0.36014777 0.98616406 # 261 Pt117
0.82554617 0.35377735 0.04755277 # 262 Pt118
0.81544168 0.36027168 0.12075340 # 263 Pt119
0.82194156 0.38471333 0.18705951 # 264 Pt120
0.82474803 0.66639635 0.15789178 # 265 Pt121
0.82452628 0.62856582 0.08206567 # 266 Pt122
0.82144568 0.64939193 0.01850674 # 267 Pt123
0.84751087 0.58611422 0.95091326 # 268 Pt124
0.83803076 0.61768975 0.88510342 # 269 Pt125
0.83153141 0.58070066 0.81209368 # 270 Pt126
0.66028548 0.63445223 0.84949677 # 271 Pt127
0.66430861 0.90906985 0.16006847 # 272 Pt128
0.65927445 0.65651571 0.91027097 # 273 Pt129
0.65842431 0.87104014 0.07872693 # 274 Pt130
0.66603590 0.60561090 0.98623369 # 275 Pt131
0.65704938 0.86494486 0.01716684 # 276 Pt132
0.67161060 0.61380397 0.05192279 # 277 Pt133
0.68844788 0.87224466 0.95240329 # 278 Pt134
0.67651347 0.60276229 0.11820160 # 279 Pt135
0.65390839 0.90057369 0.88052907 # 280 Pt136
0.68340764 0.62825766 0.19691299 # 281 Pt137
0.67025218 0.84402374 0.80500342 # 282 Pt138
0.84096011 0.87077063 0.84316546 # 283 Pt139
0.83646522 0.88210500 0.91505660 # 284 Pt140
0.83264734 0.89013296 0.98320754 # 285 Pt141
0.84680297 0.86461240 0.04782156 # 286 Pt142
0.80125106 0.88552870 0.11994566 # 287 Pt143
0.85178514 0.86904422 0.20655621 # 288 Pt144