# # Keywords: # md gfnff gwolf minimum_image conv # # Options: # vectors 25.332000000 0.000000000 0.000000000 0.000000000 25.332000000 0.000000000 0.000000000 0.000000000 65.609000000 cartesian Si core 9.609143482 9.801453538 9.860889541 0.2178670 1.0000 0.000000 C core 11.15357535 10.02486151 8.795446029 -0.1023779 1.0000 0.000000 C core 8.587597093 8.360805549 9.206154367 -0.1007927 1.0000 0.000000 C core 8.573764580 11.38316239 9.803895658 -0.1026357 1.0000 0.000000 Si core 11.27882695 8.358468469 11.60702760 0.4980109 1.0000 0.000000 C core 10.77562229 6.795851636 10.69522548 -0.1276521 1.0000 0.000000 O core 10.06459538 9.485540548 11.42314487 -0.4589080 1.0000 0.000000 Si core 11.29742861 6.459910381 13.67483873 0.4606543 1.0000 0.000000 C core 11.01214941 6.443247498 15.53651182 -0.1150839 1.0000 0.000000 C core 12.87260609 5.506510137 13.25963342 -0.1284276 1.0000 0.000000 O core 11.52332649 8.050668203 13.22883412 -0.4368932 1.0000 0.000000 Si core 8.528319757 5.993107712 13.68995005 0.4565249 1.0000 0.000000 C core 8.412225506 7.766964774 14.30109848 -0.1431933 1.0000 0.000000 C core 8.497917785 4.791861359 15.13605954 -0.1172535 1.0000 0.000000 O core 9.998571482 5.814082035 12.92154479 -0.4891184 1.0000 0.000000 Si core 5.793771344 6.298480590 13.01583542 0.4297034 1.0000 0.000000 C core 5.521070160 7.884553461 12.11351281 -0.1192214 1.0000 0.000000 O core 7.291771489 5.676138453 12.64848309 -0.4783443 1.0000 0.000000 Si core 3.059792395 5.832738420 12.62005517 0.4664908 1.0000 0.000000 C core 2.009822134 4.593067881 11.64227578 -0.1167628 1.0000 0.000000 C core 3.160612741 7.463794261 11.68406195 -0.1205523 1.0000 0.000000 O core 4.607762265 5.189879390 12.84515368 -0.4009824 1.0000 0.000000 Si core 3.272490253 7.101950200 15.10390582 0.4449637 1.0000 0.000000 C core 4.411022300 6.067019370 16.25509872 -0.1216476 1.0000 0.000000 C core 2.005684582 8.003299440 16.19792684 -0.1121351 1.0000 0.000000 O core 2.419842187 6.047781084 14.13279683 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6.310936182 13.98909545 18.89028978 -0.1275032 1.0000 0.000000 O core 6.788025112 12.68241885 16.39191704 -0.4390230 1.0000 0.000000 Si core 6.880055331 16.27882782 16.71953971 0.4239054 1.0000 0.000000 C core 6.055763020 16.18948437 15.02918379 -0.1136284 1.0000 0.000000 C core 7.765036629 17.92937907 16.91456804 -0.1149782 1.0000 0.000000 O core 8.037153125 15.06417121 16.79894261 -0.4848647 1.0000 0.000000 Si core 5.519720269 17.38112442 18.90686871 0.4270050 1.0000 0.000000 C core 5.101496624 18.87403230 17.84941231 -0.1170999 1.0000 0.000000 C core 7.131072475 17.67811694 19.86090467 -0.1124853 1.0000 0.000000 O core 5.754993397 16.07401868 17.90941581 -0.5178012 1.0000 0.000000 Si core 2.883846455 17.94838610 19.70073361 0.4362261 1.0000 0.000000 C core 2.518912296 17.93539023 17.86410584 -0.1194195 1.0000 0.000000 C core 3.196840035 19.71435533 20.30461309 -0.1121643 1.0000 0.000000 O core 4.286226229 17.06948689 19.97450980 -0.4633571 1.0000 0.000000 Si core 0.756219552 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1.0000 0.000000 H core 16.63937167 17.04207366 19.16789399 0.0218098 1.0000 0.000000 H core 15.67299546 10.38536670 19.98176963 0.0307721 1.0000 0.000000 H core 17.10978258 10.84020749 19.07764763 0.0261353 1.0000 0.000000 H core 17.12983643 10.87833530 20.83033531 0.0496143 1.0000 0.000000 H core 16.36724319 12.82427496 17.48009905 0.0413747 1.0000 0.000000 H core 14.90913861 13.72241388 17.79056766 0.0450607 1.0000 0.000000 H core 16.47068127 14.46230443 18.10053089 0.0291818 1.0000 0.000000 H core 11.50530764 12.09444439 18.42981964 0.0287049 1.0000 0.000000 H core 13.10453899 11.81138343 17.73050846 0.0272236 1.0000 0.000000 H core 12.65316435 11.08237141 19.26014011 0.0367182 1.0000 0.000000 H core 15.02948565 14.81577915 18.51458319 0.0295722 1.0000 0.000000 H core 13.76617724 14.43694996 17.32002103 0.0761334 1.0000 0.000000 H core 13.53052304 15.71985313 18.45882348 0.0245267 1.0000 0.000000 H core 8.636592575 15.29462523 20.60900217 0.0511632 1.0000 0.000000 H core 8.552359242 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1.0000 0.000000 H core 25.01486836 15.32324168 13.58071166 0.0261860 1.0000 0.000000 H core 0.301165663 15.57264794 11.97159595 0.0259232 1.0000 0.000000 H core 20.31461103 14.13249767 8.783510177 0.0210826 1.0000 0.000000 H core 20.25809339 12.72668346 9.836116698 0.0243938 1.0000 0.000000 H core 20.61138169 14.30628041 10.51514885 0.0427329 1.0000 0.000000 H core 24.17860366 11.65615357 10.28668138 0.0263958 1.0000 0.000000 H core 22.53036576 11.37086702 10.83503786 0.0224066 1.0000 0.000000 H core 22.99604034 10.91763452 9.246630592 0.0224837 1.0000 0.000000 H core 20.86217303 12.01531867 5.990935327 0.0361430 1.0000 0.000000 H core 21.51915526 10.39458342 6.184110071 0.0257850 1.0000 0.000000 H core 20.92431833 11.25714665 7.570159835 0.0233351 1.0000 0.000000 H core 24.49752916 11.40973284 8.893545983 0.0382081 1.0000 0.000000 H core 23.68274337 10.02407642 8.195006829 0.0278370 1.0000 0.000000 H core 25.13809093 10.66774080 7.470307333 0.0575665 1.0000 0.000000 H core 0.066815809 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6.456823268 1.978958966 34.472989095 1811 5.791472919 1.688830270 33.839781499 1812 7.159938125 2.420015008 33.972763376 1813 2.867167993 19.758267445 25.153146935 1814 2.738827305 20.678047013 24.869688554 1815 2.180445485 19.320154760 24.619363738 1816 21.993373926 3.171084903 58.198987878 1817 22.659254410 2.860394514 58.964487507 1818 21.090732239 2.684249958 58.231353156 1819 10.056604033 1.781790754 40.471102110 1820 9.809947995 2.362363063 39.737483793 1821 10.979662865 2.020455348 40.631439870 1822 3.415779348 7.897512157 39.431033752 1823 2.629517065 8.022445974 38.874609576 1824 3.533660308 6.940558220 39.542697122 1825 13.038407363 14.384197079 32.905239078 1826 13.626214092 14.204221016 33.740733566 1827 12.897566141 15.423721547 32.946608863 1828 15.859386486 22.729443034 51.726198259 1829 16.222110024 23.549628459 52.245750907 1830 14.844286133 22.403173170 51.644467399 1831 25.493250256 25.179032560 56.169987872 1832 26.247095288 25.910814777 56.118465536 1833 25.849110485 24.252396109 55.934842183 1834 10.242807412 14.481699206 45.344404794 1835 9.312876154 14.693575118 45.487240473 1836 10.508169954 14.924627696 44.520266514 1837 16.952143567 21.572847414 51.987420265 1838 17.424785490 21.289460781 51.094958081 1839 16.475102164 20.822790915 52.510191260 1840 1.235430669 22.964776585 44.221658259 1841 1.415847148 23.782395471 43.715350657 1842 0.488096331 22.507135515 43.813377568 1843 6.937576435 21.429328815 34.178694839 1844 6.400621694 22.190260597 33.914306692 1845 6.676143016 21.248114056 35.086471551 1846 5.800700267 20.083323743 26.355815247 1847 4.920323122 19.884402942 25.873186511 1848 6.543965330 19.369993141 26.296609966 1849 14.589961947 9.978972341 63.887974432 1850 14.733457987 10.966651024 64.146134823 1851 14.525736582 9.314446586 64.665845724 1852 24.358981011 14.091890580 32.699875397 1853 23.866911537 13.993561847 31.874199122 1854 24.159934769 13.259065393 33.163855751 1855 14.925836504 18.530618050 25.348476137 1856 14.668840883 19.176796313 24.605820117 1857 14.944090862 17.568088623 25.018095233 1858 14.668688985 22.392637182 36.221670213 1859 13.749791388 22.703865282 36.218497355 1860 15.157446711 23.130027801 36.597406785 1861 23.737624258 3.764026856 52.398493178 1862 23.119435170 4.280389288 53.033501237 1863 23.927590962 2.885139657 52.843766317 1864 8.124338884 8.784147533 25.769072832 1865 7.217252824 8.620201511 26.093828045 1866 8.196345873 9.738207812 25.840378939 1867 8.886646115 5.061105677 31.455925250 1868 9.840632924 4.671752355 31.404851982 1869 8.400191141 4.707455669 30.666958875 1870 2.392015632 4.915676649 34.319185806 1871 2.126765815 4.184350161 33.752236267 1872 3.098736767 5.363304377 33.822341696 1873 23.329774326 23.559678248 25.718095405 1874 23.467742071 23.108585951 26.568376922 1875 23.495930776 22.889068160 25.045826610 1876 6.719333685 6.339594228 47.587503071 1877 6.970417445 6.420091315 46.641625333 1878 6.426030954 5.412712343 47.598821715 1879 13.367609640 8.027650931 57.331176582 1880 13.363017134 9.001716230 57.618005192 1881 12.752519290 7.493400996 57.965554510 1882 21.162201362 17.176582069 56.919934805 1883 21.297749683 16.397219872 57.517440602 1884 21.809801297 17.899145478 57.166056586 1885 17.378039379 19.907233539 34.139250613 1886 17.714180279 20.809131547 34.059728191 1887 18.081578103 19.370197617 33.741440696 1888 8.402564548 13.809281977 35.800498841 1889 7.890722432 13.612758443 34.999174622 1890 9.142402206 14.362938198 35.497248534 1891 15.418573757 8.851054081 30.583302773 1892 15.569332317 9.056577422 31.568918020 1893 14.987794647 9.540421917 29.981567396 1894 7.435063412 12.316474499 45.355468853 1895 6.533927447 12.011916695 45.206479073 1896 8.054252940 11.774775379 44.848977770 1897 3.456874495 5.114448656 52.397677633 1898 3.735466123 5.660964800 53.268258437 1899 2.419676215 5.134204948 52.309923863 1900 9.660664026 5.411911244 55.160952998 1901 10.223695612 5.897549289 55.789751444 1902 8.756088503 5.560519404 55.462565291 1903 5.404525751 3.782718132 32.299945428 1904 5.119486510 4.707282419 32.363397728 1905 4.660800396 3.258108815 32.543116491 1906 14.795068860 14.155700720 35.384976976 1907 14.585172358 13.523182620 36.091853843 1908 14.654434537 15.011066198 35.835272513 1909 15.915658740 5.261190954 62.936408271 1910 15.257159897 4.530741200 62.709917894 1911 16.837346569 4.956940213 63.290163301 1912 4.215401248 6.273522683 32.840522666 1913 4.132431113 7.077314181 32.304692898 1914 5.025507673 6.482294832 33.339452704 1915 7.863333015 6.355324704 37.961484361 1916 8.562300053 5.993445755 38.532448396 1917 7.536621971 5.498484755 37.644114784 1918 22.698414821 20.108984300 58.877732005 1919 23.130366704 20.750800116 59.570672898 1920 21.761108198 20.402948272 58.605786126 1921 3.758232158 1.092257771 32.778461604 1922 3.566051698 1.095833622 31.788528011 1923 4.435166637 0.337070047 32.940105959 1924 12.429546479 10.710181270 22.938204735 1925 13.019854009 10.269631532 22.336129829 1926 12.823302859 11.579724982 22.755682780 1927 1.207604203 9.656743523 29.286116749 1928 1.763994970 9.156512387 28.668348183 1929 1.826196474 10.295190490 29.681265272 1930 8.254540520 13.167084085 55.097649460 1931 8.797905460 13.006874487 54.231035034 1932 7.936753335 12.267828169 55.321593493 1933 5.932331592 3.244158981 47.673279642 1934 5.615648568 2.506127635 47.041119253 1935 6.576953057 2.889822217 48.362139568 1936 19.846227552 24.595471558 45.836037523 1937 20.616141895 24.681083629 46.406458300 1938 19.063457543 24.539778453 46.396438399 1939 19.635813043 13.636785713 44.640544610 1940 19.988646669 13.177305290 43.762130050 1941 20.094609264 14.566403085 44.600810911 1942 23.590691589 11.821165516 43.283143248 1943 24.280047496 11.429773235 43.913774234 1944 23.913939046 11.665988630 42.334583550 1945 13.522352414 7.856046468 46.625387065 1946 13.065090777 7.723582611 45.774007821 1947 13.946521007 7.012907494 46.821375013 1948 8.389906812 19.743043542 29.419208357 1949 7.757205107 19.761280284 28.584738408 1950 8.043592735 18.988800255 30.048391644 1951 18.723522662 25.469728180 39.463884777 1952 18.991326412 25.451964157 40.445313365 1953 18.430678067 24.559360075 39.126794749 1954 7.518399999 9.497404013 30.503813404 1955 7.769424623 10.429885174 30.400209076 1956 8.167280959 9.166080874 31.149174261 1957 21.766154791 20.836106336 35.993867861 1958 21.301443954 21.199143966 36.754139428 1959 21.393410695 21.371473257 35.279059836 1960 -0.687717874 19.920989950 36.882469019 1961 -1.358594832 19.603557304 36.208001286 1962 0.157084254 19.362525318 36.761834330 1963 8.331478827 23.103663313 61.583146179 1964 9.189379293 22.988567041 61.019579840 1965 7.501258538 22.858144024 61.054837303 1966 7.138480741 14.264012702 54.668874473 1967 6.288080647 13.712364322 54.383963987 1968 6.917978385 14.905485944 55.444706481 1969 5.855221024 12.001923930 55.542796476 1970 6.531435912 12.811966404 55.886348476 1971 5.397605046 11.765108910 56.440781510 1972 15.866641628 6.982169244 40.542042191 1973 16.718642610 6.965741869 39.947168160 1974 15.851683956 6.323125940 41.332986493 1975 12.051966348 7.173563221 24.143181364 1976 12.923275759 7.032201113 24.548267845 1977 12.100130251 6.696842780 23.288974385 1978 21.957624914 15.898796874 28.826594077 1979 22.688497949 16.110247179 29.487030546 1980 22.324566848 15.144343913 28.246138459 1981 16.751508445 13.551702711 33.227407744 1982 16.210297706 13.781164575 33.996311422 1983 16.207040116 13.020417158 32.637567738 1984 16.644519459 4.747720872 59.031789666 1985 17.400238268 4.685164715 58.398797850 1986 15.832272536 4.199436610 58.726417200 1987 16.284434377 10.057630292 26.729842813 1988 15.826354748 9.990516622 25.885173397 1989 16.834347595 10.843630143 26.619041890 1990 22.293177005 3.806050326 55.338477924 1991 22.103102269 3.171961575 54.508632218 1992 23.108605647 4.430030651 55.092574482 1993 20.426444639 25.206786575 55.569632029 1994 21.035712272 25.768733111 56.092811179 1995 20.332865655 24.349569828 56.059651548 1996 11.793667891 11.787565592 31.219076229 1997 12.119823364 12.439483397 31.837898251 1998 12.434891489 11.853906104 30.516947875 1999 18.654091930 6.026800362 24.513560996 2000 18.318178174 6.766199594 25.233765963 2001 17.969430837 5.229979844 24.232835038 2002 14.660672991 5.471301993 47.271211597 2003 13.776053690 5.125929268 47.044013112 2004 15.195673688 4.661579540 47.280336266 2005 7.125688582 20.529142748 45.060754693 2006 6.385702571 21.051048788 45.414233804 2007 6.736729636 19.694330934 44.776426967 2008 4.362817758 3.525688081 38.610546695 2009 4.342161635 4.102435153 37.838060247 2010 4.039721478 4.137536310 39.299259922 2011 6.370698567 23.378870339 50.638439196 2012 5.552719828 22.816822611 50.477364479 2013 6.043408703 24.330211166 50.730322804 2014 4.147567178 3.886782133 42.827350982 2015 4.844160682 4.403181154 43.258684041 2016 3.857708980 3.319935479 43.549548603 2017 14.799785267 7.587373733 35.642229059 2018 15.209564190 6.900970414 35.096860457 2019 15.529562243 8.057080018 36.068345199 2020 8.391870079 3.576279967 46.437935579 2021 9.068583417 3.692741307 45.681956611 2022 8.063233218 2.607855180 46.433861083 2023 7.673931607 5.827673635 56.576019788 2024 8.072825289 6.752778765 56.646064226 2025 7.175410917 5.624056265 57.466741649 2026 1.329582382 7.031975401 45.932687616 2027 1.783919199 6.998864737 46.794586112 2028 2.046184527 7.007391085 45.277764070 2029 21.834063183 2.712261411 30.757940370 2030 21.594728053 3.699798226 30.737883797 2031 22.766015254 2.640265119 31.171596297 2032 9.379070785 3.437691942 33.540692353 2033 9.610769420 3.843853892 34.410874832 2034 10.143801565 3.418127559 32.875327556 2035 7.063178995 22.866140043 52.070031982 2036 7.286531262 21.867775147 51.938038084 2037 7.974202397 23.370373151 52.246396465 2038 12.948030866 18.666446029 33.891275447 2039 12.812009200 18.315168643 34.781952024 2040 13.597604622 19.366224410 34.002784408 2041 18.598396161 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29.620297576 2065 8.772487105 1.081715388 56.427308550 2066 8.010152053 0.885223772 55.858008620 2067 8.265596279 0.847886478 58.698747515 2068 4.109520295 18.911235604 59.628127125 2069 4.717804584 19.256199001 60.414976339 2070 4.713883047 18.289568133 58.998551206 2071 17.317202613 23.493121254 27.215101450 2072 17.374262529 23.114274045 28.107707600 2073 17.917646039 22.973730196 26.671103323 2074 10.489993267 7.487133286 37.436953327 2075 9.500525522 7.304073913 37.457406302 2076 11.053687004 6.651860599 37.680506430 2077 23.795765446 24.992472324 29.250808570 2078 23.361251167 24.121422582 29.206426042 2079 24.622794307 24.795432614 29.732539520 2080 23.355957023 8.639482225 42.165589361 2081 24.095878266 8.934702192 41.611323787 2082 23.406233827 9.090733678 43.009836760 2083 12.651525423 24.896487629 27.058164065 2084 12.080639639 25.304664561 26.406440102 2085 13.578110078 25.065804860 26.813666937 2086 0.519238674 3.212666386 37.955816830 2087 0.781794993 4.080105937 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# End of MD restart information # random 8712 25263 4000 S maxcyc opt 50 maxcyc fit 50 dump every 10 test.grs eigvector_type original unphased