Number of particles = 1000 # (required) this must be the first line A = 1.0 Angstrom (basic length-scale) # (optional) basic length-scale: default A = 1.0 [Angstrom] H0(1,1) = 22.0786071 A H0(1,2) = 0. A H0(1,3) = 0. A # (required) this is the supercells 1st edge, in A H0(2,1) = 0. A H0(2,2) = 28.3101412 A H0(2,3) = 0. A # (required) this is the supercells 2nd edge, in A H0(3,1) = 0. A H0(3,2) = 0. A H0(3,3) = 29.8800491 A # (required) this is the supercells 3rd edge, in A Transform(1,1) = 1 Transform(1,2) = 0 Transform(1,3) = 0 Transform(2,1) = 0 Transform(2,2) = 1 Transform(2,3) = 0 Transform(3,1) = 0 Transform(3,2) = 0 Transform(3,3) = 1 # (optional) apply additional transformation on H0: H = H0 * Transform; # default = Identity matrix. eta(1,1) = 0 eta(1,2) = 0 eta(1,3) = 0 eta(2,2) = 0 eta(2,3) = 0 eta(3,3) = 0 # (optional) apply additional Lagrangian strain on H0: # H = H0 * sqrt(Identity_matrix + 2 * eta); # default = zero matrix. # ENSUING ARE THE ATOMS, EACH ATOM DESCRIBED BY A ROW # 1st entry is atomic mass in a.m.u. # 2nd entry is the chemical symbol (max 2 chars) # 3rd entry is reduced coordinate s1 (dimensionless) # 4th entry is reduced coordinate s2 (dimensionless) # 5th entry is reduced coordinate s3 (dimensionless) # real coordinates x = s * H, x, s are 1x3 row vectors # 6th entry is d(s1)/dt in basic rate-scale R # 7th entry is d(s2)/dt in basic rate-scale R # 8th entry is d(s3)/dt in basic rate-scale R R = 1.0 [ns^-1] # (optional) basic rate-scale: default R = 1.0 [ns^-1] 28.0855 Si 0.00206834724 0.594478891 0.00645473325 0 0 0 28.0855 Si 0.578217448 0.442751765 0.468251949 0 0 0 28.0855 Si 0.38081284 0.199933124 0.548522541 0 0 0 28.0855 Si 0.780124667 0.733880489 0.513696244 0 0 0 28.0855 Si 0.342753 0.742877711 0.499154989 0 0 0 28.0855 Si 0.55522694 0.151449406 0.922235015 0 0 0 28.0855 Si 0.660270514 0.515567275 0.260705039 0 0 0 28.0855 Si 0.728201324 0.157597527 0.0071126776 0 0 0 28.0855 Si 0.736126599 0.753487079 0.779358559 0 0 0 28.0855 Si 0.555708958 0.312301511 0.585720721 0 0 0 28.0855 Si 0.00660731811 0.615539024 0.652345289 0 0 0 28.0855 Si 0.0908346352 0.144044148 0.657192699 0 0 0 28.0855 Si 0.712405826 0.122293761 0.691227925 0 0 0 28.0855 Si 0.198126091 0.301365972 0.182430173 0 0 0 28.0855 Si 0.998929297 0.453476643 0.528188132 0 0 0 28.0855 Si 0.428870441 0.85919934 0.176158453 0 0 0 28.0855 Si 0.724568157 0.529920792 0.667905646 0 0 0 28.0855 Si 0.843751678 0.134736526 0.714049344 0 0 0 28.0855 Si 0.380046874 0.998344864 0.674443853 0 0 0 28.0855 Si 0.289765346 0.307584501 0.730552583 0 0 0 28.0855 Si 0.786249757 0.633415801 0.19832373 0 0 0 28.0855 Si 0.749129125 0.139864715 0.568262803 0 0 0 28.0855 Si 0.410177374 0.923620043 0.480028624 0 0 0 28.0855 Si 0.991548452 0.801879548 0.510130727 0 0 0 28.0855 Si 0.451616787 0.73346753 0.906578817 0 0 0 28.0855 Si 0.463656992 0.19469839 0.929207718 0 0 0 28.0855 Si 0.012249207 0.129490193 0.504961487 0 0 0 28.0855 Si 0.918709434 0.190188192 0.611343564 0 0 0 28.0855 Si 0.198084857 0.962622885 0.936953054 0 0 0 28.0855 Si 0.215974216 0.232785749 0.286928446 0 0 0 28.0855 Si 0.220895999 0.71244729 0.817916792 0 0 0 28.0855 Si 0.676078511 0.608316316 0.904602751 0 0 0 28.0855 Si 0.786500755 0.52128101 0.731744383 0 0 0 28.0855 Si 0.287092812 0.274510452 0.65720095 0 0 0 28.0855 Si 0.591732594 0.947152258 0.492876348 0 0 0 28.0855 Si 0.981862359 0.623409253 0.154236754 0 0 0 28.0855 Si 0.530488985 0.0114145977 0.818017816 0 0 0 28.0855 Si 0.976084405 0.908162042 0.548935247 0 0 0 28.0855 Si 0.69769826 0.247604825 0.198788436 0 0 0 28.0855 Si 0.958856055 0.213383545 0.505465851 0 0 0 28.0855 Si 0.472783297 0.694299922 0.110763306 0 0 0 28.0855 Si 0.0930689627 0.240612424 0.138224697 0 0 0 28.0855 Si 0.120498576 0.350196231 0.144500532 0 0 0 28.0855 Si 0.112117104 0.622174189 0.629758636 0 0 0 28.0855 Si 0.192708874 0.752584474 0.746681945 0 0 0 28.0855 Si 0.844422404 0.23162525 0.22598564 0 0 0 28.0855 Si 0.378402449 0.0506138692 0.735263353 0 0 0 28.0855 Si 0.0274848631 0.168010788 0.827870856 0 0 0 28.0855 Si 0.955593395 0.205359574 0.887032155 0 0 0 28.0855 Si 0.727391247 0.630099457 0.0866518474 0 0 0 28.0855 Si 0.673895919 0.386933012 0.000373326833 0 0 0 28.0855 Si 0.474219859 0.060674359 0.979443562 0 0 0 28.0855 Si 0.348839962 0.891158248 0.853776206 0 0 0 28.0855 Si 0.0630393194 0.890175924 0.376242837 0 0 0 28.0855 Si 0.458589684 0.33150742 0.346361067 0 0 0 28.0855 Si 0.184711012 0.417152459 0.514019926 0 0 0 28.0855 Si 0.222273365 0.370953041 0.721700976 0 0 0 28.0855 Si 0.0212255358 0.304440603 0.165543543 0 0 0 28.0855 Si 0.109505629 0.47556665 0.69633922 0 0 0 28.0855 Si 0.401292383 0.629718929 0.286061581 0 0 0 28.0855 Si 0.121338064 0.460119079 0.883835745 0 0 0 28.0855 Si 0.160331819 0.411652874 0.193300886 0 0 0 28.0855 Si 0.85755223 0.812220528 0.0650949168 0 0 0 28.0855 Si 0.469379841 0.305236606 0.718595255 0 0 0 28.0855 Si 0.992390113 0.949457515 0.420297883 0 0 0 28.0855 Si 0.998930274 0.118710127 0.298042982 0 0 0 28.0855 Si 0.509748878 0.84879422 0.86050012 0 0 0 28.0855 Si 0.227914425 0.601263429 0.524739723 0 0 0 28.0855 Si 0.193045586 0.176407149 0.348985831 0 0 0 28.0855 Si 0.840259611 0.896336989 0.466324761 0 0 0 28.0855 Si 0.855415221 0.401799984 0.427561809 0 0 0 28.0855 Si 0.211668612 0.315338751 0.616240104 0 0 0 28.0855 Si 0.734076892 0.336918345 0.264594865 0 0 0 28.0855 Si 0.588393934 0.840868624 0.560978397 0 0 0 28.0855 Si 0.220440388 0.979794841 0.858699613 0 0 0 28.0855 Si 0.683527087 0.639271229 0.526273915 0 0 0 28.0855 Si 0.825634856 0.678107106 0.371842404 0 0 0 28.0855 Si 0.435532186 0.186776772 0.00939398105 0 0 0 28.0855 Si 0.610221343 0.377366665 0.890041031 0 0 0 28.0855 Si 0.118786127 0.869463251 0.472721217 0 0 0 28.0855 Si 0.95669639 0.301312579 0.391291658 0 0 0 28.0855 Si 0.440756919 0.599282839 0.0451901826 0 0 0 28.0855 Si 0.220687141 0.94439935 0.0155701271 0 0 0 28.0855 Si 0.0497786292 0.661531566 0.380169457 0 0 0 28.0855 Si 0.476268601 0.0235475878 0.512240354 0 0 0 28.0855 Si 0.842418372 0.670760122 0.613589098 0 0 0 28.0855 Si 0.273798161 0.813516486 0.109168077 0 0 0 28.0855 Si 0.608406143 0.872239315 0.0311766769 0 0 0 28.0855 Si 0.136951848 0.467051266 0.0223540752 0 0 0 28.0855 Si 0.924157563 0.244262212 0.279527164 0 0 0 28.0855 Si 0.695377689 0.6912162 0.908974596 0 0 0 28.0855 Si 0.966706856 0.550074843 0.614503425 0 0 0 28.0855 Si 0.356260974 0.807000639 0.884894378 0 0 0 28.0855 Si 0.369219075 0.745615144 0.747068774 0 0 0 28.0855 Si 0.400942426 0.944616933 0.207360686 0 0 0 28.0855 Si 0.695439777 0.896521388 0.922436202 0 0 0 28.0855 Si 0.742607844 0.82339665 0.260984385 0 0 0 28.0855 Si 0.0925589553 0.343057585 0.0201340161 0 0 0 28.0855 Si 0.0877980628 0.451022935 0.804150549 0 0 0 28.0855 Si 0.999639161 0.984554542 0.659486842 0 0 0 28.0855 Si 0.870230103 0.395684104 0.00767272825 0 0 0 28.0855 Si 0.434931531 0.596312406 0.358410051 0 0 0 28.0855 Si 0.327499538 0.751420851 0.302434042 0 0 0 28.0855 Si 0.45168784 0.65437728 0.212478242 0 0 0 28.0855 Si 0.763832854 0.0896364127 0.503437857 0 0 0 28.0855 Si 0.270238428 0.766195999 0.557030533 0 0 0 28.0855 Si 0.838437899 0.993101812 0.564617536 0 0 0 28.0855 Si 0.518981305 0.726178096 0.212697941 0 0 0 28.0855 Si 0.900901114 0.367233847 0.186906058 0 0 0 28.0855 Si 0.737919798 0.104008407 0.907038771 0 0 0 28.0855 Si 0.520945933 0.37196169 0.468187048 0 0 0 28.0855 Si 0.357772191 0.695693448 0.86185699 0 0 0 28.0855 Si 0.740079041 0.821480328 0.629569067 0 0 0 28.0855 Si 0.00305229686 0.170355309 0.378090172 0 0 0 28.0855 Si 0.75135252 0.152220442 0.398383219 0 0 0 28.0855 Si 0.407507423 0.517586652 0.0272704319 0 0 0 28.0855 Si 0.691942026 0.129326123 0.299962834 0 0 0 28.0855 Si 0.681014303 0.868255359 0.512931621 0 0 0 28.0855 Si 0.641642556 0.0368818298 0.831569768 0 0 0 28.0855 Si 0.992764455 0.11191667 0.900815219 0 0 0 28.0855 Si 0.579258468 0.357254701 0.972120463 0 0 0 28.0855 Si 0.897249268 0.0740556062 0.413073047 0 0 0 28.0855 Si 0.611775341 0.437823841 0.0500803813 0 0 0 28.0855 Si 0.870802949 0.21559337 0.417698508 0 0 0 28.0855 Si 0.885857828 0.303283004 0.33035678 0 0 0 28.0855 Si 0.82656013 0.672355766 0.084092335 0 0 0 28.0855 Si 0.942588261 0.115732323 0.227190778 0 0 0 28.0855 Si 0.91516856 0.46549537 0.680067359 0 0 0 28.0855 Si 0.718343403 0.446374534 0.245586034 0 0 0 28.0855 Si 0.598560012 0.406675815 0.332511364 0 0 0 28.0855 Si 0.577425821 0.604671119 0.940124728 0 0 0 28.0855 Si 0.320917959 0.386042277 0.96617346 0 0 0 28.0855 Si 0.287529927 0.619906648 0.300754554 0 0 0 28.0855 Si 0.777797021 0.65386438 0.489547296 0 0 0 28.0855 Si 0.924189399 0.909424491 0.811698275 0 0 0 28.0855 Si 0.997514872 0.408499069 0.655016615 0 0 0 28.0855 Si 0.547009067 0.0149590904 0.178853407 0 0 0 28.0855 Si 0.579269978 0.872962177 0.946545308 0 0 0 28.0855 Si 0.951205857 0.580350482 0.54003022 0 0 0 28.0855 Si 0.0345648325 0.5330585 0.410112153 0 0 0 28.0855 Si 0.899361156 0.476100075 0.869607641 0 0 0 28.0855 Si 0.689743932 0.856119477 0.0962894585 0 0 0 28.0855 Si 0.177740127 0.883627811 0.709621117 0 0 0 28.0855 Si 0.379290974 0.209219551 0.821441659 0 0 0 28.0855 Si 0.87643634 0.434735429 0.753408138 0 0 0 28.0855 Si 0.662809048 0.97918742 0.775576384 0 0 0 28.0855 Si 0.00823761396 0.87963914 0.475356685 0 0 0 28.0855 Si 0.253989358 0.48710573 0.662275905 0 0 0 28.0855 Si 0.0750494208 0.367920317 0.607594508 0 0 0 28.0855 Si 0.391174171 0.509572167 0.823101861 0 0 0 28.0855 Si 0.359321334 0.670839681 0.586013225 0 0 0 28.0855 Si 0.266472148 0.19162323 0.942593765 0 0 0 28.0855 Si 0.835617576 0.00290666328 0.398983668 0 0 0 28.0855 Si 0.674317094 0.309993603 0.641053598 0 0 0 28.0855 Si 0.426665089 0.506832643 0.450006697 0 0 0 28.0855 Si 0.748087767 0.554809957 0.169568274 0 0 0 28.0855 Si 0.055313822 0.939407353 0.0730258982 0 0 0 28.0855 Si 0.127710198 0.399359837 0.0714502538 0 0 0 28.0855 Si 0.932752337 0.973872405 0.94628028 0 0 0 28.0855 Si 0.892334193 0.807917335 0.798245637 0 0 0 28.0855 Si 0.344101184 0.413217337 0.61383109 0 0 0 28.0855 Si 0.330575201 0.522165884 0.710297571 0 0 0 28.0855 Si 0.424919893 0.614468449 0.756367938 0 0 0 28.0855 Si 0.630392956 0.301161103 0.758873577 0 0 0 28.0855 Si 0.996154841 0.163667857 0.177784117 0 0 0 28.0855 Si 0.7190559 0.0668054153 0.111507558 0 0 0 28.0855 Si 0.825412446 0.295820328 0.170129859 0 0 0 28.0855 Si 0.19965429 0.398194822 0.911922919 0 0 0 28.0855 Si 0.282162739 0.861454525 0.542554564 0 0 0 28.0855 Si 0.826142569 0.806091122 0.317195907 0 0 0 28.0855 Si 0.70002334 0.534158371 0.35935385 0 0 0 28.0855 Si 0.626171613 0.216277611 0.747432366 0 0 0 28.0855 Si 0.329614053 0.198732078 0.451027037 0 0 0 28.0855 Si 0.0630827051 0.0853974886 0.597489279 0 0 0 28.0855 Si 0.919127769 0.675971519 0.796839321 0 0 0 28.0855 Si 0.0332410385 0.635564272 0.526368946 0 0 0 28.0855 Si 0.809154025 0.693239041 0.924516889 0 0 0 28.0855 Si 0.0324383808 0.124214536 0.979247459 0 0 0 28.0855 Si 0.0288358417 0.972537047 0.581214653 0 0 0 28.0855 Si 0.329658099 0.979749098 0.0268286837 0 0 0 28.0855 Si 0.396229095 0.265093746 0.467663912 0 0 0 28.0855 Si 0.362712314 0.0973569058 0.5838224 0 0 0 28.0855 Si 0.55704108 0.352311245 0.727774617 0 0 0 28.0855 Si 0.486975422 0.978831773 0.389977701 0 0 0 28.0855 Si 0.975259607 0.478012466 0.77812816 0 0 0 28.0855 Si 0.779078853 0.753178447 0.223428832 0 0 0 28.0855 Si 0.503376932 0.680602541 0.497209085 0 0 0 28.0855 Si 0.403182872 0.626301059 0.116179765 0 0 0 28.0855 Si 0.281613743 0.0817415277 0.714532247 0 0 0 28.0855 Si 0.267182832 0.744715817 0.887219003 0 0 0 28.0855 Si 0.546308285 0.797058407 0.0190438338 0 0 0 28.0855 Si 0.518965933 0.297491001 0.858495692 0 0 0 28.0855 Si 0.945286135 0.237184289 0.176230176 0 0 0 28.0855 Si 0.551002607 0.83160146 0.275310772 0 0 0 28.0855 Si 0.549211887 0.0845271109 0.0326861065 0 0 0 28.0855 Si 0.243784266 0.39847599 0.645291751 0 0 0 28.0855 Si 0.831963813 0.670544945 0.842584534 0 0 0 28.0855 Si 0.00125159899 0.104516609 0.427333677 0 0 0 28.0855 Si 0.782684492 0.993340753 0.000448229327 0 0 0 28.0855 Si 0.974480974 0.412826689 0.854778782 0 0 0 28.0855 Si 0.527906218 0.880456965 0.209669427 0 0 0 28.0855 Si 0.953192238 0.984109008 0.0746524617 0 0 0 28.0855 Si 0.207074541 0.0585074838 0.471857808 0 0 0 28.0855 Si 0.843107745 0.146732322 0.211204993 0 0 0 28.0855 Si 0.126642937 0.332640341 0.723598111 0 0 0 28.0855 Si 0.561272137 0.747904557 0.384786928 0 0 0 28.0855 Si 0.765550817 0.498894732 0.591081785 0 0 0 28.0855 Si 0.73383864 0.653804291 0.411684041 0 0 0 28.0855 Si 0.0853716974 0.869308743 0.971560067 0 0 0 28.0855 Si 0.085508731 0.736211865 0.593484216 0 0 0 28.0855 Si 0.354351559 0.8013136 0.438478287 0 0 0 28.0855 Si 0.0841922456 0.716506048 0.774899264 0 0 0 28.0855 Si 0.374720514 0.0194031395 0.168332806 0 0 0 28.0855 Si 0.0203943125 0.753425736 0.714874747 0 0 0 28.0855 Si 0.652278202 0.0410352262 0.552127905 0 0 0 28.0855 Si 0.282890715 0.638525104 0.00714543921 0 0 0 28.0855 Si 0.123034094 0.103853667 0.242148948 0 0 0 28.0855 Si 0.810487165 0.904373563 0.72157025 0 0 0 28.0855 Si 0.69687006 0.934917046 0.561727494 0 0 0 28.0855 Si 0.116090848 0.486656576 0.172869676 0 0 0 28.0855 Si 0.448406223 0.836001363 0.341059184 0 0 0 28.0855 Si 0.901317219 0.377849859 0.272102598 0 0 0 28.0855 Si 0.780106939 0.22225865 0.873303818 0 0 0 28.0855 Si 0.0865248975 0.0730689349 0.388216481 0 0 0 28.0855 Si 0.0438267357 0.469059924 0.981855447 0 0 0 28.0855 Si 0.494971862 0.463592563 0.111563836 0 0 0 28.0855 Si 0.899088002 0.462120749 0.118156377 0 0 0 28.0855 Si 0.105669979 0.867151252 0.169497927 0 0 0 28.0855 Si 0.908012801 0.714551303 0.407827454 0 0 0 28.0855 Si 0.784787356 0.751052009 0.0931527119 0 0 0 28.0855 Si 0.728182912 0.457956307 0.984559776 0 0 0 28.0855 Si 0.651383372 0.230033459 0.623877339 0 0 0 28.0855 Si 0.99979469 0.280692042 0.650919565 0 0 0 28.0855 Si 0.746588848 0.459459995 0.327044545 0 0 0 28.0855 Si 0.294193228 0.557543243 0.463149706 0 0 0 28.0855 Si 0.200942922 0.043302907 0.328416426 0 0 0 28.0855 Si 0.350357479 0.43921149 0.166516527 0 0 0 28.0855 Si 0.889228703 0.350479549 0.75357231 0 0 0 28.0855 Si 0.352154236 0.99648862 0.505486615 0 0 0 28.0855 Si 0.0705901322 0.644046807 0.861388426 0 0 0 28.0855 Si 0.430264865 0.31727885 0.0574792989 0 0 0 28.0855 Si 0.408400121 0.135292844 0.649002837 0 0 0 28.0855 Si 0.392281502 0.347252938 0.84509783 0 0 0 28.0855 Si 0.909278947 0.873511029 0.602166335 0 0 0 28.0855 Si 0.633244964 0.377393256 0.259688822 0 0 0 28.0855 Si 0.657949411 0.86842865 0.747471323 0 0 0 28.0855 Si 0.51998867 0.0655441761 0.630685123 0 0 0 28.0855 Si 0.0897354059 0.17799368 0.214725383 0 0 0 28.0855 Si 0.986851991 0.469334726 0.366735914 0 0 0 28.0855 Si 0.436475069 0.044810895 0.436929641 0 0 0 28.0855 Si 0.309803713 0.609092416 0.721999786 0 0 0 28.0855 Si 0.823059791 0.756548537 0.835400625 0 0 0 28.0855 Si 0.491592101 0.248645129 0.2558737 0 0 0 28.0855 Si 0.811502584 0.57581956 0.267204223 0 0 0 28.0855 Si 0.140057262 0.890922415 0.0437511355 0 0 0 28.0855 Si 0.335766892 0.0779827269 0.103440675 0 0 0 28.0855 Si 0.284719212 0.697836786 0.191931486 0 0 0 28.0855 Si 0.849372966 0.652848233 0.297397986 0 0 0 28.0855 Si 0.289682491 0.907235118 0.927182423 0 0 0 28.0855 Si 0.331635879 0.128232016 0.921054378 0 0 0 28.0855 Si 0.572018878 0.49437399 0.909882051 0 0 0 28.0855 Si 0.159216898 0.173170843 0.471195798 0 0 0 28.0855 Si 0.0225640296 0.20869551 0.0860824692 0 0 0 28.0855 Si 0.261689308 0.48764243 0.513343598 0 0 0 28.0855 Si 0.962149242 0.0625530726 0.637002312 0 0 0 28.0855 Si 0.234073522 0.769621607 0.174227944 0 0 0 28.0855 Si 0.608700107 0.85531393 0.40437135 0 0 0 28.0855 Si 0.225247453 0.69361936 0.951017309 0 0 0 28.0855 Si 0.607393645 0.568536045 0.746607207 0 0 0 28.0855 Si 0.135599153 0.652982179 0.557940854 0 0 0 28.0855 Si 0.771899913 0.722891759 0.99905551 0 0 0 28.0855 Si 0.134279982 0.588800886 0.956524545 0 0 0 28.0855 Si 0.1251402 0.767814206 0.841605904 0 0 0 28.0855 Si 0.415343088 0.342165262 0.976280702 0 0 0 28.0855 Si 0.67654525 0.919720505 0.439374947 0 0 0 28.0855 Si 0.320192918 0.0644495567 0.0258498487 0 0 0 28.0855 Si 0.0512078761 0.898078519 0.663322902 0 0 0 28.0855 Si 0.447330378 0.379433424 0.411247072 0 0 0 28.0855 Si 0.0508089325 0.446367961 0.112297622 0 0 0 28.0855 Si 0.870982302 0.209775253 0.821553046 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