diff --git a/.gitattributes b/.gitattributes index 660c85d619..f81d32a235 100644 --- a/.gitattributes +++ b/.gitattributes @@ -3,3 +3,9 @@ .github export-ignore .lgtm.yml export-ignore SECURITY.md export-ignore +* text=auto +*.jpg -text +*.pdf -text +*.gz -text +*.png -text +*.ps -text diff --git a/bench/POTENTIALS/ffield.comb b/bench/POTENTIALS/ffield.comb index d1817464fb..50474104b1 100644 --- a/bench/POTENTIALS/ffield.comb +++ b/bench/POTENTIALS/ffield.comb @@ -1,98 +1,98 @@ -# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys) -# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 -# -# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O -# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O -# -# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) -# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) -# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) -# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) -# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) -# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) -# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation) -# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005) -# -# Multiple entries can be added to this file, LAMMPS reads the ones it needs -# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters -# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA -# 27 entries for a system containing three elements A, B and C -# These entries are in LAMMPS "metal" units -# -Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 -O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 -Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0 -Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0 -Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 -# -Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -# -Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 -Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 -O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -# -Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0 -O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 -Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 -# -Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 -Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 -# -Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 -Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16 -Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 -Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 -O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 -O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16 -# -Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 -O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 -Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 -O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 -Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30 -O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30 -# -Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 -O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 -Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 -O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 -Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 -O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 -# -Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 -Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 -# -Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 -Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 -Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 -Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 -O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 -O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys) +# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010 +# +# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O +# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O +# +# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007) +# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B) +# O parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) +# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B) +# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010) +# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation) +# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation) +# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005) +# +# Multiple entries can be added to this file, LAMMPS reads the ones it needs +# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters +# 8 entries for a desired A-B type: AAA, BBB, AAB, ABA, ABB, BAA, BBA, BBA +# 27 entries for a system containing three elements A, B and C +# These entries are in LAMMPS "metal" units +# +Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.90 0.10 2.069563 2.069563 707.53 707.53 0 0 0.008 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0.0084 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 2.46820415900968 0 0.151351003255176 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 +O O O 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.8 0.2 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 +Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.95 0.05 2.794608 2.794608 952.693 952.693 0.077 0.0095 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 -2.0 +Si Si Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.90 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0.0 +Zr Zr Zr 1 0 1 0 1 0 0.929 0.929 39.9454 39.9454 3.8 0.31 1.857 1.857 382.6 382.6 0 0 0 0 0 0 1 1 1 1 -4 4 1.64 -1.5 -4 4 1.64 -1.5 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +U U U 1 0 1 0 4.346966 0.77617 0.832 0.832 162.6 162.6 3.9 0.15 1.835 1.835 795.6 795.6 0 0 0 0 0 0 1 1 1 1 -4 4 2 -2 -4 4 2 -2 0 3.139520d0 0 0.009410d0 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.0 +# +Si O O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 109.47 0.3122 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +O Si Si 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 143.73 2.6 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +Si O Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +O Si O 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.20 0.25 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +Si Si O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.80 0.25 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +O O Si 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.25 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +Si Si Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 2.70 0.10 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.70 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +# +Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.10 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 2.70 0.10 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -6 2 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0 +Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 2.70 0.10 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 1.651725 -1.658949 0 5.946437 0 0 0 0.454784 0.72571 -0.499378 0.274649 2.999911 12 0 +O Si Cu 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 2.80 0.10 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +# +Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 360 3.0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 -1.0 +O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 109.47 2.98 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.110 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +O Cu O 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.110 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 +Cu Cu O 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +O O Cu 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0 +# +Si Hf Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si Si 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +Si Hf Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si Hf 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18 3.26 0.15 2.4799 2.4799 1830.8 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 1.651725 -1.658949 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -0.499378 2.999911 2.999911 12 0 +Hf Hf Si 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.26 0.15 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.92875 4.83958 4.83958 12 0 +# +Si O Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 3.196 0.21 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -1.8349 5.5046 0.00148 -0.00112 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.922011 2.999911 0.971086 12 0 +Hf O Si 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.196 0.21 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.719131 -3.92875 -3.922011 4.83958 0.971086 12 0.16 +Si Hf O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 0.959614 471.18 55.9421 3.26 0.15 2.4799 2.069563 1830.8 707.53 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -4 4 0.26152 -0.25918 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 -3.92875 2.999911 4.83958 12 0 +Hf Si O 1 0 1 0 1.011011 0.046511 0.959614 1.7322 55.9421 471.18 3.26 0.15 2.069563 2.4799 707.53 1830.8 0 0 0 0 0 0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 1.651725 -1.658949 0 3.13952 0 0.00941 0 0.719131 -3.92875 -0.499378 4.83958 2.999911 12 0 +O Si Hf 1 6.6 1 -0.229 1 2 2.68 1.7322 260.893 471.18 3.196 0.21 5.36 2.4799 3326.69 1830.8 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 1.651725 -1.658949 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -0.499378 0.971086 2.999911 12 0 +O Hf Si 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.196 0.21 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.16 +# +Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 +O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 +Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.29 0.12 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.14 1 1 1 1 -4 4 0.26152 -0.25918 -1.8349 5.5046 0.00148 -0.00112 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.922011 4.83958 0.971086 12 0.30 +O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.29 0.12 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.14 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -4 4 0.26152 -0.25918 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.92875 0.971086 4.83958 12 0.30 +Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.29 0.12 2.069563 2.069563 707.53 707.53 0 0 0 0 0 0.0 1 1 1 1 -4 4 0.26152 -0.25918 -4 4 0.26152 -0.25918 0 3.13952 0 0.00941 0 0.679131 -3.92875 -3.92875 4.83958 4.83958 12 0.30 +O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 3.29 0.12 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0.0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.30 +# +Ti O O 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 90 0.403105 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 +O Ti Ti 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 130.54 0.202777 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 +Ti O Ti 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0.0 +O Ti O 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0.0 +Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.25 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0.0 +O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.20 5.36 5.36 3326.69 3326.69 0 0 0 0 0 0 1 1 1 1 -1.8349 5.5046 0.00148 -0.00112 -1.8349 5.5046 0.00148 -0.00112 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 -3.922011 0.971086 0.971086 12 0.0 +# +Ti Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti Ti 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +Ti Cu Ti 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti Cu 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +Ti Ti Cu 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.40 0.10 2.082408 2.082408 546.386 546.386 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -4 4 2.508854 -2.511416 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.392632 1.78349 1.78349 12 0 +Cu Cu Ti 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 2.90 0.05 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -6 2 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0 +# +Ti O Cu 1 0 1 0 1.255016 0.089078 1.226342 2.68 99.3916 260.893 3.25 0.10 2.082408 5.36 546.386 3326.69 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -4 4 2.508854 -2.511416 -1.8349 5.5046 0.00148 -0.00112 0 1.943430774 0 0.254695274 0 0.873685 0.392632 -3.922011 1.78349 0.971086 12 0 +Cu O Ti 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.40 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -6 2 0.1677645 -0.161007 -1.8349 5.5046 0.00148 -0.00112 0 5.946437 0 0 0 0.454784 0.72571 -3.922011 0.274649 0.971086 12 0 +Ti Cu O 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 3.40 0.15 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 2.508854 -2.511416 -6 2 0.1677645 -0.161007 0 1.943430774 0 0.254695274 0 0.873685 0.392632 0.72571 1.78349 0.274649 12 0 +Cu Ti O 1 0 1 0 1 0.140835 1.681711 1.226342 146.987 99.3916 3.40 0.15 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 1 1 1 1 -6 2 0.1677645 -0.161007 -4 4 2.508854 -2.511416 0 5.946437 0 0 0 0.454784 0.72571 0.392632 0.274649 1.78349 12 0 +O Ti Cu 1 6.6 1 -0.229 1 2 2.68 1.226342 260.893 99.3916 3.25 0.10 5.36 2.082408 3326.69 546.386 0 0 0 0 0 8.45 0.088406 0.969934 0.296577 1.326746 -1.8349 5.5046 0.00148 -0.00112 -4 4 2.508854 -2.511416 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.392632 0.971086 1.78349 12 0 +O Cu Ti 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.40 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.15867 1.106214 0.533319 1.857837 -1.8349 5.5046 0.00148 -0.00112 -6 2 0.1677645 -0.161007 5.63441383 7.689598017 4.51426991 1.330079082 0 2.243072 -3.922011 0.72571 0.971086 0.274649 12 0 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse b/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse index c45ea874e9..16eea4667f 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse +++ b/examples/PACKAGES/atc/drift_diffusion/in.convective_pulse @@ -1,72 +1,72 @@ -# DESCRIPTION: haynes-schockley -echo both -units metal - -variable V equal 5000.0 -variable n0 equal 0.085 -variable dn equal 2.0*${n0} -variable dt equal 0.0005 -variable s equal 10 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc convective_drift_diffusion Cu_cddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - -fix_modify AtC material all Cu - -fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -#fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC fix electron_temperature all 300. -#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -#fix_modify AtC fix electron_density all ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix temperature lbc 300.0 -fix_modify AtC fix temperature rbc 300.0 -fix_modify AtC fix electron_temperature lbc 300.0 -fix_modify AtC fix electron_temperature rbc 300.0 -fix_modify AtC fix electric_potential all 0. -fix_modify AtC extrinsic electron_integration implicit - -# electron velocity -fix_modify AtC initial electron_velocity x all 0. -#fix_modify AtC fix electron_velocity x all 0. -fix_modify AtC initial electron_velocity y all 0. -fix_modify AtC fix electron_velocity y all 0 -fix_modify AtC initial electron_velocity z all 0. -fix_modify AtC fix electron_velocity z all 0. - -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output convective_pulseFE $s text binary -thermo $s -#run 100 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc -$V -fix_modify AtC fix electric_potential rbc 0 -fix_modify AtC source electric_potential all ${n0} -fix_modify AtC extrinsic electron_integration implicit 10 -run 100 +# DESCRIPTION: haynes-schockley +echo both +units metal + +variable V equal 5000.0 +variable n0 equal 0.085 +variable dn equal 2.0*${n0} +variable dt equal 0.0005 +variable s equal 10 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +region simRegion block -50 50 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc convective_drift_diffusion Cu_cddm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 100 1 1 simRegion f p p + +fix_modify AtC material all Cu + +fix_modify AtC mesh create_nodeset lbc -50.0 -50.0 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 50.0 50.0 -INF INF -INF INF + +# fix a temperature +fix_modify AtC initial temperature all 300.0 +#fix_modify AtC initial electron_temperature all 300.0 +fix_modify AtC fix electron_temperature all 300. +#fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5.0 300. 300. +fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} +#fix_modify AtC fix electron_density all ${n0} +# isolate system: +# diffusion: dn/dx = 0 +# drift : n = 0 +fix_modify AtC fix electron_density lbc ${n0} +fix_modify AtC fix electron_density rbc ${n0} +fix_modify AtC fix temperature lbc 300.0 +fix_modify AtC fix temperature rbc 300.0 +fix_modify AtC fix electron_temperature lbc 300.0 +fix_modify AtC fix electron_temperature rbc 300.0 +fix_modify AtC fix electric_potential all 0. +fix_modify AtC extrinsic electron_integration implicit + +# electron velocity +fix_modify AtC initial electron_velocity x all 0. +#fix_modify AtC fix electron_velocity x all 0. +fix_modify AtC initial electron_velocity y all 0. +fix_modify AtC fix electron_velocity y all 0 +fix_modify AtC initial electron_velocity z all 0. +fix_modify AtC fix electron_velocity z all 0. + +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output convective_pulseFE $s text binary +thermo $s +#run 100 + +# free electric field and allow shielding +fix_modify AtC unfix electric_potential all +fix_modify AtC fix electric_potential lbc -$V +fix_modify AtC fix electric_potential rbc 0 +fix_modify AtC source electric_potential all ${n0} +fix_modify AtC extrinsic electron_integration implicit 10 +run 100 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger b/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger index 8cbe4f9627..b9d5057e48 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger +++ b/examples/PACKAGES/atc/drift_diffusion/in.ddm_schrodinger @@ -1,66 +1,66 @@ -# needs description -# DESCRIPTION: haynes-schockley -# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) -# w/ E = phi,x - -echo both -units metal - -variable dt equal 0.0000001 -variable s equal 1 -variable L equal 10.0 -variable N equal 40 -variable T equal 30000.0 -variable E equal 0.5 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block 0 $L 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p - -variable a equal $L-0.1 -variable b equal $L+0.1 -fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF - -# ics/bcs : density consistent with wave function -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density lbc 0 -#fix_modify AtC fix electron_density rbc 0 -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0 -fix_modify AtC fix electron_wavefunction rbc 0 - -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output ddm_schrodingerFE $s text -fix_modify AtC extrinsic electron_integration implicit 1 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 -fix_modify AtC unfix electric_potential all -# ends zero -fix_modify AtC fix electric_potential lbc 0 -fix_modify AtC fix electric_potential rbc 0 -run 1 -# ends from gradient -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0 -run 1 - +# needs description +# DESCRIPTION: haynes-schockley +# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) +# w/ E = phi,x + +echo both +units metal + +variable dt equal 0.0000001 +variable s equal 1 +variable L equal 10.0 +variable N equal 40 +variable T equal 30000.0 +variable E equal 0.5 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +region simRegion block 0 $L 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create $N 1 1 simRegion f p p + +variable a equal $L-0.1 +variable b equal $L+0.1 +fix_modify AtC mesh create_nodeset lbc -0.1 0.1 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc $a $b -INF INF -INF INF + +# ics/bcs : density consistent with wave function +fix_modify AtC initial temperature all 300.0 +fix_modify AtC fix temperature all 300.0 +fix_modify AtC initial electron_temperature all $T +fix_modify AtC fix electron_temperature all $T +fix_modify AtC initial electron_density all 0.0 +#fix_modify AtC fix electron_density lbc 0 +#fix_modify AtC fix electron_density rbc 0 +fix_modify AtC initial electric_potential all 0.0 +fix_modify AtC initial electron_wavefunction all 0.0 +fix_modify AtC fix electron_wavefunction lbc 0 +fix_modify AtC fix electron_wavefunction rbc 0 + +thermo $s +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output ddm_schrodingerFE $s text +fix_modify AtC extrinsic electron_integration implicit 1 +fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 1 # 100 +fix_modify AtC unfix electric_potential all +# ends zero +fix_modify AtC fix electric_potential lbc 0 +fix_modify AtC fix electric_potential rbc 0 +run 1 +# ends from gradient +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 0 +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 0 +run 1 + diff --git a/examples/PACKAGES/atc/drift_diffusion/in.finite_well b/examples/PACKAGES/atc/drift_diffusion/in.finite_well index 6abe0c88e6..7750ad8b59 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.finite_well +++ b/examples/PACKAGES/atc/drift_diffusion/in.finite_well @@ -1,75 +1,75 @@ -#needs description -echo both -units metal - -variable E equal 0.1 -variable L equal 10.0 -#variable N equal 100 -variable N equal 80 -variable T equal 1000 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dt equal 0.0000001 -variable s equal 1 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -variable a equal 0.5*$L -region simRegion block -$a $a 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create $N 1 1 simRegion f p p -variable a equal 0.2*$L+0.001 -fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF -fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF -fix_modify AtC material well Ge - -variable b equal $a-0.002 -fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF - -# ics/bcs -fix_modify AtC initial temperature all 300.0 -fix_modify AtC fix temperature all 300.0 -# -fix_modify AtC initial electron_temperature all $T -fix_modify AtC fix electron_temperature all $T -# -fix_modify AtC initial electron_density all 0.0 -#fix_modify AtC fix electron_density all -0.001 -#fix_modify AtC fix electron_density well 0.002 -# -fix_modify AtC initial electric_potential all 0.0 -#fix_modify AtC fix electric_potential lbc 0.5 -#fix_modify AtC fix electric_potential rbc 0.5 -fix_modify AtC fix electric_potential lbc 0.0 -fix_modify AtC fix electric_potential rbc 0.0 -# -fix_modify AtC initial electron_wavefunction all 0.0 -fix_modify AtC fix electron_wavefunction lbc 0.0 -fix_modify AtC fix electron_wavefunction rbc 0.0 - - -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output finite_wellFE $s text -fix_modify AtC extrinsic electron_integration implicit 3 -fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 -variable m equal 1*$s -# (A) no field -run $m -# (B) fixed boundary field -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -run $m +#needs description +echo both +units metal + +variable E equal 0.1 +variable L equal 10.0 +#variable N equal 100 +variable N equal 80 +variable T equal 1000 +variable n0 equal 0.0001 +variable dn equal 2.0*${n0} +variable dt equal 0.0000001 +variable s equal 1 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +variable a equal 0.5*$L +region simRegion block -$a $a 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create $N 1 1 simRegion f p p +variable a equal 0.2*$L+0.001 +fix_modify AtC mesh create_elementset well -$a $a -INF INF -INF INF +fix_modify AtC mesh create_nodeset well -$a $a -INF INF -INF INF +fix_modify AtC material well Ge + +variable b equal $a-0.002 +fix_modify AtC mesh create_nodeset lbc -$a -$b -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc $b $a -INF INF -INF INF + +# ics/bcs +fix_modify AtC initial temperature all 300.0 +fix_modify AtC fix temperature all 300.0 +# +fix_modify AtC initial electron_temperature all $T +fix_modify AtC fix electron_temperature all $T +# +fix_modify AtC initial electron_density all 0.0 +#fix_modify AtC fix electron_density all -0.001 +#fix_modify AtC fix electron_density well 0.002 +# +fix_modify AtC initial electric_potential all 0.0 +#fix_modify AtC fix electric_potential lbc 0.5 +#fix_modify AtC fix electric_potential rbc 0.5 +fix_modify AtC fix electric_potential lbc 0.0 +fix_modify AtC fix electric_potential rbc 0.0 +# +fix_modify AtC initial electron_wavefunction all 0.0 +fix_modify AtC fix electron_wavefunction lbc 0.0 +fix_modify AtC fix electron_wavefunction rbc 0.0 + + +thermo $s +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output finite_wellFE $s text +fix_modify AtC extrinsic electron_integration implicit 3 +fix_modify AtC extrinsic schrodinger_poisson_solver self_consistency 3 # 30 +variable m equal 1*$s +# (A) no field +run $m +# (B) fixed boundary field +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 +run $m diff --git a/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm b/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm index 89dd9acca1..38ca809126 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm +++ b/examples/PACKAGES/atc/drift_diffusion/in.no_atoms_ddm @@ -1,65 +1,65 @@ -# needs description -# DESCRIPTION: haynes-schockley -# continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0) -# w/ J = D n,x + mu n phi,x -# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) -# w/ E = phi,x -# NOTE: does not conserve electrons even with fixed E field and zero mobility -# if J=0 --> n,x = mu/D n phi,x - -echo both -units metal - -variable E equal 10.0 -variable n0 equal 0.0001 -variable dn equal 2.0*${n0} -variable dt equal 0.0000001 - -timestep ${dt} - -atom_style atomic -lattice fcc 1.0 -region simRegion block -50 50 0 1 0 1 -boundary f p p -create_box 1 simRegion -mass 1 1.0 # need to keep this -atom_modify sort 0 1 - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Si_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 100 1 1 simRegion f p p - -fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF - -# fix a temperature -fix_modify AtC initial temperature all 300.0 -fix_modify AtC initial electron_temperature all 300.0 -fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} -# isolate system: -# diffusion: dn/dx = 0 -# drift : n = 0 -fix_modify AtC fix electron_density lbc ${n0} -fix_modify AtC fix electron_density rbc ${n0} -fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 -variable perm equal 0.06 -variable nD equal 1.0e-4 -fix_modify AtC source electric_potential all ${nD} - -variable s equal 10 -thermo $s -# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] -thermo_modify format 1 %5i format 2 %7.2g -fix_modify AtC output no_atoms_ddmFE $s text -fix_modify AtC extrinsic electron_integration implicit -run 40 - -# free electric field and allow shielding -fix_modify AtC unfix electric_potential all -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 -fix_modify AtC extrinsic electron_integration implicit 10 -run 40 +# needs description +# DESCRIPTION: haynes-schockley +# continuity eqn: n,t = J,x + (G-R) = D n,xx + mu (n E),x + G - 1/tau (n - n_0) +# w/ J = D n,x + mu n phi,x +# poisson eqn for E-field: epsilon phi,xx = -e (n - p + N_D - N_A) +# w/ E = phi,x +# NOTE: does not conserve electrons even with fixed E field and zero mobility +# if J=0 --> n,x = mu/D n phi,x + +echo both +units metal + +variable E equal 10.0 +variable n0 equal 0.0001 +variable dn equal 2.0*${n0} +variable dt equal 0.0000001 + +timestep ${dt} + +atom_style atomic +lattice fcc 1.0 +region simRegion block -50 50 0 1 0 1 +boundary f p p +create_box 1 simRegion +mass 1 1.0 # need to keep this +atom_modify sort 0 1 + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion Si_ddm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 100 1 1 simRegion f p p + +fix_modify AtC mesh create_nodeset lbc -50.1 -49.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 49.9 50.1 -INF INF -INF INF + +# fix a temperature +fix_modify AtC initial temperature all 300.0 +fix_modify AtC initial electron_temperature all 300.0 +fix_modify AtC initial electron_density all gaussian 0 0 0 1 0 0 5.0 ${dn} ${n0} +# isolate system: +# diffusion: dn/dx = 0 +# drift : n = 0 +fix_modify AtC fix electron_density lbc ${n0} +fix_modify AtC fix electron_density rbc ${n0} +fix_modify AtC fix electric_potential all linear 0 0 0 $E 0 0 1 +variable perm equal 0.06 +variable nD equal 1.0e-4 +fix_modify AtC source electric_potential all ${nD} + +variable s equal 10 +thermo $s +# f_AtC:1 thermal energy, 2 avg T, 3 electron energy, 4 avg Te, 5 total n +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] f_AtC[5] +thermo_modify format 1 %5i format 2 %7.2g +fix_modify AtC output no_atoms_ddmFE $s text +fix_modify AtC extrinsic electron_integration implicit +run 40 + +# free electric field and allow shielding +fix_modify AtC unfix electric_potential all +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 1 +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 1 +fix_modify AtC extrinsic electron_integration implicit 10 +run 40 diff --git a/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm b/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm index 623b171880..db5e7f0586 100644 --- a/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm +++ b/examples/PACKAGES/atc/drift_diffusion/in.null_material_ddm @@ -1,79 +1,79 @@ -# needs description -#AtC drift diffusion Coupling -# DESCRIPTION: -# electric potential solved over whole domain -# all others only over the lower half -# temperature is fixed over whole domain - -# NOTE the vacuum can fully masked out by making the material -# have null electron_density in Ar_ddm.mat - -echo both -units metal - -variable s equal 100 -variable T equal 20 -variable n equal 0.000004 -variable tol equal 0.1 -variable W equal 1000 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -create_box 1 FE -mass 1 39.95 -atom_modify sort 0 1 - -timestep 0.002 -thermo $s - -# ID group atc PhysicsType ParameterFile -fix AtC all atc drift_diffusion Ar_ddm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 4 1 FE f f p - -variable a equal $W+${tol} -fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF -fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF -# void is the complement of the wire nodeset -variable a equal $W-${tol} -fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF -fix_modify AtC mesh output null_material_ddmMESH binary - -fix_modify AtC control thermal none - -# fix a temperature -fix_modify AtC initial temperature all $T -fix_modify AtC initial electron_temperature all $T -fix_modify AtC initial electron_density all $n -fix_modify AtC initial electric_potential all 0.0 -fix_modify AtC initial temperature void 0.0 -fix_modify AtC initial electron_density void 0.0 -fix_modify AtC initial electric_potential void 0.0 - -# create vacuum -fix_modify AtC material gap Vacuum - -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output null_material_ddmFE $s full_text binary -fix_modify AtC extrinsic electron_integration implicit - -# -fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc $T -fix_modify AtC fix electron_temperature rbc $T -fix_modify AtC fix electron_density lbc $n -fix_modify AtC fix electric_potential lbc 0.0 - -variable m equal $s*10 -run $m - +# needs description +#AtC drift diffusion Coupling +# DESCRIPTION: +# electric potential solved over whole domain +# all others only over the lower half +# temperature is fixed over whole domain + +# NOTE the vacuum can fully masked out by making the material +# have null electron_density in Ar_ddm.mat + +echo both +units metal + +variable s equal 100 +variable T equal 20 +variable n equal 0.000004 +variable tol equal 0.1 +variable W equal 1000 + +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region FE block -8 8 -6 6 0 3 +region MD block -7 7 -6 0 0 3 +region FREE block -4 4 -6 0 0 3 + +boundary f f p + +# create atoms +create_box 1 FE +mass 1 39.95 +atom_modify sort 0 1 + +timestep 0.002 +thermo $s + +# ID group atc PhysicsType ParameterFile +fix AtC all atc drift_diffusion Ar_ddm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 4 4 1 FE f f p + +variable a equal $W+${tol} +fix_modify AtC mesh create_elementset wire -$a $a -INF ${tol} -INF INF +fix_modify AtC mesh create_elementset gap -$a $a -${tol} INF -INF INF +# void is the complement of the wire nodeset +variable a equal $W-${tol} +fix_modify AtC mesh create_nodeset void -$a $a ${tol} INF -INF INF +fix_modify AtC mesh output null_material_ddmMESH binary + +fix_modify AtC control thermal none + +# fix a temperature +fix_modify AtC initial temperature all $T +fix_modify AtC initial electron_temperature all $T +fix_modify AtC initial electron_density all $n +fix_modify AtC initial electric_potential all 0.0 +fix_modify AtC initial temperature void 0.0 +fix_modify AtC initial electron_density void 0.0 +fix_modify AtC initial electric_potential void 0.0 + +# create vacuum +fix_modify AtC material gap Vacuum + +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] +fix_modify AtC output null_material_ddmFE $s full_text binary +fix_modify AtC extrinsic electron_integration implicit + +# +fix_modify AtC mesh create_nodeset lbc -8.1 -7.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 7.9 8.1 -INF INF -INF INF +fix_modify AtC fix electron_temperature lbc $T +fix_modify AtC fix electron_temperature rbc $T +fix_modify AtC fix electron_density lbc $n +fix_modify AtC fix electric_potential lbc 0.0 + +variable m equal $s*10 +run $m + diff --git a/examples/PACKAGES/atc/elastic/in.bar1d b/examples/PACKAGES/atc/elastic/in.bar1d index e7f1fa93af..d1eb454b03 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d +++ b/examples/PACKAGES/atc/elastic/in.bar1d @@ -1,91 +1,91 @@ -# needs description -#AtC Thermal Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000.0 -fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1dFE 50 text -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1dFE 500 text - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 +# needs description +#AtC Thermal Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.405 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -9 9 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region mdRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0 +#velocity internal create 40. 87287 mom yes loop geom + +pair_style lj/cut 13.5 +#pair_coeff 1 1 0.010323166 3.405 13.5 +pair_coeff 1 1 .238 3.405 13.5 + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc 0.00000004 +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# specify atom types +#fix_modify AtC boundary Lghost +#fix_modify AtC boundary Rghost +fix_modify AtC boundary ghosts + +#fix_modify AtC output follow_ex.fe 50 +fix_modify AtC internal_quadrature off +fix_modify AtC control localized_lambda on +fix_modify AtC control momentum glc_velocity +fix_modify AtC filter type exponential +fix_modify AtC filter scale 1000.0 +fix_modify AtC filter on + +# run to extension +#fix_modify AtC output bar1dFE 50 text +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc 0.0002 + +fix_modify AtC output bar1dFE 500 text + +# run to equilibrium +timestep 5 +thermo 100 +run 10000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_damped b/examples/PACKAGES/atc/elastic/in.bar1d_damped index 293c3b2810..740e71ffcf 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_damped +++ b/examples/PACKAGES/atc/elastic/in.bar1d_damped @@ -1,116 +1,116 @@ -# needs description -echo both - -units metal -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 2 simRegion -create_atoms 1 region mdRegion -mass * 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13.5 -#pair_coeff * * .238 3.405 13.5 -pair_coeff * * 0.010323166 3.405 13.5 - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_damped.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - - -variable v equal 0.00000004e3 -variable n equal 1000 -variable dt equal 0.005 -variable u equal $v*$n*${dt} - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc $v -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -fix_modify AtC boundary ghosts - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum glc_velocity -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1.0 -#fix_modify AtC filter on - -# run to extension -timestep 0.005 -thermo 100 -thermo_style custom step cpu ke pe -run 0 -variable pe0 equal pe -variable pe equal pe-${pe0} -thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] - -run $n - -fix_modify AtC output bar1d_dampedFE 500 text -dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc $u - -# run to equilibrium -thermo 100 -log bar1d_damped.log -run 2000 -fix_modify AtC material all cubic # M damping -run 2000 -fix_modify AtC material all damped # K damping -run 2000 -# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat -# real to metal 1 kcal/mol = 0.04336 eV -variable kCal2eV equal 0.04336 -variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass -#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< -#variable k equal 0.75*0.355649e3*${kCal2eV} -variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark -#variable g equal 0.75*0.355649e3*${kCal2eV} -variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark -variable m equal 2. #0.5*39.95 -fix_modify AtC boundary_dynamics damped_harmonic $k $g $m -run 2000 +# needs description +echo both + +units metal +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.405 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -9 9 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 2 simRegion +create_atoms 1 region mdRegion +mass * 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0 +#velocity internal create 40. 87287 mom yes loop geom + +pair_style lj/cut 13.5 +#pair_coeff * * .238 3.405 13.5 +pair_coeff * * 0.010323166 3.405 13.5 + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_damped.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 + + +variable v equal 0.00000004e3 +variable n equal 1000 +variable dt equal 0.005 +variable u equal $v*$n*${dt} + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc $v +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# specify atom types +fix_modify AtC boundary ghosts + +#fix_modify AtC output follow_ex.fe 50 +fix_modify AtC internal_quadrature off +fix_modify AtC control localized_lambda on +fix_modify AtC control momentum glc_velocity +#fix_modify AtC filter type exponential +#fix_modify AtC filter scale 1.0 +#fix_modify AtC filter on + +# run to extension +timestep 0.005 +thermo 100 +thermo_style custom step cpu ke pe +run 0 +variable pe0 equal pe +variable pe equal pe-${pe0} +thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5] + +run $n + +fix_modify AtC output bar1d_dampedFE 500 text +dump CONFIG all custom 500 bar1d_damped.dmp id type x y z vx vy vz + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc $u + +# run to equilibrium +thermo 100 +log bar1d_damped.log +run 2000 +fix_modify AtC material all cubic # M damping +run 2000 +fix_modify AtC material all damped # K damping +run 2000 +# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat +# real to metal 1 kcal/mol = 0.04336 eV +variable kCal2eV equal 0.04336 +variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass +#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<< +#variable k equal 0.75*0.355649e3*${kCal2eV} +variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark +#variable g equal 0.75*0.355649e3*${kCal2eV} +variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark +variable m equal 2. #0.5*39.95 +fix_modify AtC boundary_dynamics damped_harmonic $k $g $m +run 2000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_flux b/examples/PACKAGES/atc/elastic/in.bar1d_flux index ee41555cd4..2e6e1925d7 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_flux +++ b/examples/PACKAGES/atc/elastic/in.bar1d_flux @@ -1,98 +1,98 @@ -# needs description -#AtC Thermal Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -9 9 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0 -#velocity internal create 40. 87287 mom yes loop geom - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - - -#fix_modify AtC output follow_ex.fe 50 -fix_modify AtC internal_quadrature off -#fix_modify AtC control lumped_lambda_solve on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -fix_modify AtC control momentum flux interpolate -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_fluxFE 10 text -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_fluxFE 500 text - -# run to equilibrium -timestep 5 -thermo 100 -run 10000 +# needs description +#AtC Thermal Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -9 9 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region mdRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0 +#velocity internal create 40. 87287 mom yes loop geom + +pair_style lj/cut 13. +#pair_coeff 1 1 0.010323166 3.405 13. +pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat +#fix_modify AtC boundary Lghost +#fix_modify AtC boundary Rghost +fix_modify AtC boundary ghosts + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc 0.00000004 +#fix_modify AtC fix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0. +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + + +#fix_modify AtC output follow_ex.fe 50 +fix_modify AtC internal_quadrature off +#fix_modify AtC control lumped_lambda_solve on +#fix_modify AtC momentum control glc_velocity +#fix_modify AtC momentum control flux faceset obndy +fix_modify AtC control momentum flux interpolate +#fix_modify AtC filter scale 1000.0 + +# run to extension +compute myTemp internal temp +compute atomStress internal stress/atom NULL +compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] +variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) +thermo_style custom step c_myTemp v_myPres pe +fix_modify AtC output bar1d_fluxFE 10 text +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc 0.0002 + +fix_modify AtC output bar1d_fluxFE 500 text + +# run to equilibrium +timestep 5 +thermo 100 +run 10000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_frac_step b/examples/PACKAGES/atc/elastic/in.bar1d_frac_step index 42531d0a9a..7ce6b2a1d7 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_frac_step +++ b/examples/PACKAGES/atc/elastic/in.bar1d_frac_step @@ -1,99 +1,99 @@ -# needs description -#AtC Elastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# create atoms -region simRegion block -12 12 -3 3 -3 3 -region atomRegion block -8 8 -3 3 -3 3 -region mdRegion block -6 6 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region atomRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13.5 -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC initial displacement y all 0.0 -fix_modify AtC initial displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC initial velocity y all 0.0 -fix_modify AtC initial velocity z all 0.0 -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# specify atom types -#fix_modify AtC boundary Lghost -#fix_modify AtC boundary Rghost -fix_modify AtC boundary ghosts - -fix_modify AtC internal_quadrature off -fix_modify AtC control localized_lambda on -fix_modify AtC control momentum flux interpolate -#fix_modify AtC control momentum hoover # tested in this mode -#fix_modify AtC filter type exponential -#fix_modify AtC filter scale 1000.0 -#fix_modify AtC filter on - -# run to extension -#fix_modify AtC output bar1d_frac_step_initFE 50 text binary -#dump D1 all atom 50 bar1d_frac_step_init.dmp -timestep 5 -thermo 100 -run 1000 - -# reset time -fix_modify AtC reset_time 0. -reset_timestep 0 - -# change nodes to fixed -fix_modify AtC fix velocity x rbc 0. -fix_modify AtC fix displacement x rbc 0.0002 - -fix_modify AtC output bar1d_frac_stepFE 500 text #binary -#fix_modify AtC output index step -#undump D1 -#dump D1 all atom 500 bar1d_frac_step.dmp - -# run to equilibrium -timestep 5 -thermo 100 -run 5000 +# needs description +#AtC Elastic Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +# create atoms +region simRegion block -12 12 -3 3 -3 3 +region atomRegion block -8 8 -3 3 -3 3 +region mdRegion block -6 6 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region atomRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +pair_style lj/cut 13. +#pair_coeff 1 1 0.010323166 3.405 13.5 +pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC initial displacement y all 0.0 +fix_modify AtC initial displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC initial velocity y all 0.0 +fix_modify AtC initial velocity z all 0.0 +fix_modify AtC time_integration fractional_step +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix velocity x rbc 0.00000004 +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# specify atom types +#fix_modify AtC boundary Lghost +#fix_modify AtC boundary Rghost +fix_modify AtC boundary ghosts + +fix_modify AtC internal_quadrature off +fix_modify AtC control localized_lambda on +fix_modify AtC control momentum flux interpolate +#fix_modify AtC control momentum hoover # tested in this mode +#fix_modify AtC filter type exponential +#fix_modify AtC filter scale 1000.0 +#fix_modify AtC filter on + +# run to extension +#fix_modify AtC output bar1d_frac_step_initFE 50 text binary +#dump D1 all atom 50 bar1d_frac_step_init.dmp +timestep 5 +thermo 100 +run 1000 + +# reset time +fix_modify AtC reset_time 0. +reset_timestep 0 + +# change nodes to fixed +fix_modify AtC fix velocity x rbc 0. +fix_modify AtC fix displacement x rbc 0.0002 + +fix_modify AtC output bar1d_frac_stepFE 500 text #binary +#fix_modify AtC output index step +#undump D1 +#dump D1 all atom 500 bar1d_frac_step.dmp + +# run to equilibrium +timestep 5 +thermo 100 +run 5000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux b/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux index 4584eb67a6..963ccd129b 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux +++ b/examples/PACKAGES/atc/elastic/in.bar1d_ghost_flux @@ -1,101 +1,101 @@ -# Computes elastic waves propagating in and out of a finite temperature region -#AtC ThermoElastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -region simRegion block -12 12 -3 3 -3 3 -region mdRegion block -8 8 -3 3 -3 3 -boundary f p p -create_box 1 simRegion -create_atoms 1 region mdRegion -mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -pair_style lj/cut 13. -#pair_coeff 1 1 0.010323166 3.405 13. -pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc elastic Ar_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off -fix_modify AtC internal_atom_integrate off -fix iNVE internal nve - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# turn on multiscale -fix_modify AtC control momentum ghost_flux - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_ghost_fluxFE 500 text -#dump D1 all atom 100 bar1d_ghost_flux.dmp -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 +# Computes elastic waves propagating in and out of a finite temperature region +#AtC ThermoElastic Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +region simRegion block -12 12 -3 3 -3 3 +region mdRegion block -8 8 -3 3 -3 3 +boundary f p p +create_box 1 simRegion +create_atoms 1 region mdRegion +mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0, NOTE next for lines commented out for restart +pair_style lj/cut 13. +#pair_coeff 1 1 0.010323166 3.405 13. +pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc elastic Ar_elastic.mat +fix_modify AtC boundary ghosts + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward +fix_modify AtC internal_quadrature off +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC fix displacement y all 0.0 +fix_modify AtC fix displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC fix velocity y all 0.0 +fix_modify AtC fix velocity z all 0.0 + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +#fix_modify AtC fix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0. +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# turn on multiscale +fix_modify AtC control momentum ghost_flux + +# new boundary conditions +fix_modify AtC fix velocity x rbc 0.00000004 + + +#fix_modify AtC output follow_ex.fe 50 +#fix_modify AtC localized_lambda on +#fix_modify AtC momentum control glc_velocity +#fix_modify AtC momentum control flux faceset obndy +#fix_modify AtC control momentum flux +#fix_modify AtC control momentum ghost_flux +#fix_modify AtC filter scale 1000.0 + +# run to extension +compute myTemp internal temp +compute atomStress internal stress/atom NULL +compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] +variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) +thermo_style custom step c_myTemp v_myPres pe +fix_modify AtC output bar1d_ghost_fluxFE 500 text +#dump D1 all atom 100 bar1d_ghost_flux.dmp +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC unfix velocity x rbc +#fix_modify AtC fix displacement x rbc 0.0002 + +#fix_modify AtC output bar1d_fluxFE 500 text binary + +# run to equilibrium +timestep 5 +thermo 100 +run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic b/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic index 89068e281f..5bf9a4a26b 100644 --- a/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic +++ b/examples/PACKAGES/atc/elastic/in.bar1d_thermo_elastic @@ -1,139 +1,139 @@ -# Computes elastic waves propagating in and out of a finite temperature region -#AtC ThermoElastic Coupling -echo both - -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.2582305 origin 0.25 0.25 0.25 - -# NOTE following 3 lines added for restart -boundary f p p -pair_style lj/cut 13. -read_data temp.init -region simRegion block -12 12 -3 3 -3 3 -# create atoms, NOTE commented out for restart -#region mdRegion block -8 8 -3 3 -3 3 -#boundary f p p -#region mdBox block -9 9 -3 3 -3 3 -#create_box 1 mdBox -#create_atoms 1 region mdRegion -#mass 1 39.95 - -# specify interal/ghost atoms -region mdInternal block -6 6 -3 3 -3 3 -region leftghost block -8 -6 -3 3 -3 3 -region rightghost block 6 8 -3 3 -3 3 -group internal region mdInternal -group Lghost region leftghost -group Rghost region rightghost -group ghosts union Lghost Rghost - -# velocities have Vcm = 0, NOTE next for lines commented out for restart -#velocity internal create 40. 87287 mom yes loop geom -#pair_style lj/cut 13. -##pair_coeff 1 1 0.010323166 3.405 13. -#pair_coeff 1 1 .2381 3.405 13. - -neighbor 5. bin -neigh_modify every 10 delay 0 check no -#write_restart tinit.dat - -# zero initial momentum -fix AtC internal atc elastic Ar_thermo_elastic.mat -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off -fix_modify AtC fix displacement x all 0. -fix_modify AtC fix displacement y all 0. -fix_modify AtC fix displacement z all 0. -fix_modify AtC fix velocity x all 0. -fix_modify AtC fix velocity y all 0. -fix_modify AtC fix velocity z all 0. -fix_modify AtC control momentum glc_velocity -#fix_modify AtC output bar1d_thermo_elastic_initializeFE 1 text #binary -timestep 0 -thermo 1 -run 1 -unfix AtC - -# define layer -# ID group atc PhysicsType ParameterFile -fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat -fix_modify AtC boundary ghosts - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 simRegion f p p -fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC initial displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC initial velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 -fix_modify AtC fix temperature all 20. - -# set node sets and bcs -# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -#fix_modify AtC fix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0. -fix_modify AtC fix displacement x lbc 0. -fix_modify AtC fix velocity x lbc 0. - -# rescale thermostat for initial atomic temperatures -fix_modify AtC control thermal rescale 10 -fix_modify AtC control momentum ghost_flux -fix_modify AtC output bar1d_thermo_elasticFE 100 text #binary -timestep 5 -thermo 100 -run 1000 - -# free all nodes -#fix_modify AtC unfix displacement x all -#fix_modify AtC unfix velocity x all -fix_modify AtC unfix temperature all - -# new boundary conditions -fix_modify AtC fix velocity x rbc 0.00000004 -fix_modify AtC fix temperature lbc 20. - - -#fix_modify AtC output follow_ex.fe 50 -#fix_modify AtC localized_lambda on -#fix_modify AtC momentum control glc_velocity -#fix_modify AtC momentum control flux faceset obndy -#fix_modify AtC control momentum flux -#fix_modify AtC control momentum ghost_flux -fix_modify AtC control thermal flux -#fix_modify AtC filter scale 1000.0 - -# run to extension -compute myTemp internal temp -compute atomStress internal stress/atom NULL -compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] -variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) -thermo_style custom step c_myTemp v_myPres pe -fix_modify AtC output bar1d_thermo_elasticFE 500 text -#dump D1 all custom 100 bar1d_thermo_elastic.dmp id type x y z vx vy vz -timestep 5 -thermo 100 -run 1000 - -# change nodes to fixed -fix_modify AtC unfix velocity x rbc 0. -#fix_modify AtC fix displacement x rbc 0.0002 - -#fix_modify AtC output bar1d_fluxFE 500 text binary - -# run to equilibrium -timestep 5 -thermo 100 -run 3000 +# Computes elastic waves propagating in and out of a finite temperature region +#AtC ThermoElastic Coupling +echo both + +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.2582305 origin 0.25 0.25 0.25 + +# NOTE following 3 lines added for restart +boundary f p p +pair_style lj/cut 13. +read_data temp.init +region simRegion block -12 12 -3 3 -3 3 +# create atoms, NOTE commented out for restart +#region mdRegion block -8 8 -3 3 -3 3 +#boundary f p p +#region mdBox block -9 9 -3 3 -3 3 +#create_box 1 mdBox +#create_atoms 1 region mdRegion +#mass 1 39.95 + +# specify interal/ghost atoms +region mdInternal block -6 6 -3 3 -3 3 +region leftghost block -8 -6 -3 3 -3 3 +region rightghost block 6 8 -3 3 -3 3 +group internal region mdInternal +group Lghost region leftghost +group Rghost region rightghost +group ghosts union Lghost Rghost + +# velocities have Vcm = 0, NOTE next for lines commented out for restart +#velocity internal create 40. 87287 mom yes loop geom +#pair_style lj/cut 13. +##pair_coeff 1 1 0.010323166 3.405 13. +#pair_coeff 1 1 .2381 3.405 13. + +neighbor 5. bin +neigh_modify every 10 delay 0 check no +#write_restart tinit.dat + +# zero initial momentum +fix AtC internal atc elastic Ar_thermo_elastic.mat +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward +fix_modify AtC internal_quadrature off +fix_modify AtC fix displacement x all 0. +fix_modify AtC fix displacement y all 0. +fix_modify AtC fix displacement z all 0. +fix_modify AtC fix velocity x all 0. +fix_modify AtC fix velocity y all 0. +fix_modify AtC fix velocity z all 0. +fix_modify AtC control momentum glc_velocity +#fix_modify AtC output bar1d_thermo_elastic_initializeFE 1 text #binary +timestep 0 +thermo 1 +run 1 +unfix AtC + +# define layer +# ID group atc PhysicsType ParameterFile +fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat +fix_modify AtC boundary ghosts + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 simRegion f p p +fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward +fix_modify AtC internal_quadrature off + +# initial conditions +fix_modify AtC initial displacement x all 0.0 +fix_modify AtC fix displacement y all 0.0 +fix_modify AtC fix displacement z all 0.0 +fix_modify AtC initial velocity x all 0.0 +fix_modify AtC fix velocity y all 0.0 +fix_modify AtC fix velocity z all 0.0 +fix_modify AtC fix temperature all 20. + +# set node sets and bcs +# ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +#fix_modify AtC fix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0. +fix_modify AtC fix displacement x lbc 0. +fix_modify AtC fix velocity x lbc 0. + +# rescale thermostat for initial atomic temperatures +fix_modify AtC control thermal rescale 10 +fix_modify AtC control momentum ghost_flux +fix_modify AtC output bar1d_thermo_elasticFE 100 text #binary +timestep 5 +thermo 100 +run 1000 + +# free all nodes +#fix_modify AtC unfix displacement x all +#fix_modify AtC unfix velocity x all +fix_modify AtC unfix temperature all + +# new boundary conditions +fix_modify AtC fix velocity x rbc 0.00000004 +fix_modify AtC fix temperature lbc 20. + + +#fix_modify AtC output follow_ex.fe 50 +#fix_modify AtC localized_lambda on +#fix_modify AtC momentum control glc_velocity +#fix_modify AtC momentum control flux faceset obndy +#fix_modify AtC control momentum flux +#fix_modify AtC control momentum ghost_flux +fix_modify AtC control thermal flux +#fix_modify AtC filter scale 1000.0 + +# run to extension +compute myTemp internal temp +compute atomStress internal stress/atom NULL +compute avgStress internal reduce sum c_atomStress[1] c_atomStress[2] c_atomStress[3] +variable myPres equal -(c_avgStress[1]+c_avgStress[2]+c_avgStress[3])/(3*vol) +thermo_style custom step c_myTemp v_myPres pe +fix_modify AtC output bar1d_thermo_elasticFE 500 text +#dump D1 all custom 100 bar1d_thermo_elastic.dmp id type x y z vx vy vz +timestep 5 +thermo 100 +run 1000 + +# change nodes to fixed +fix_modify AtC unfix velocity x rbc 0. +#fix_modify AtC fix displacement x rbc 0.0002 + +#fix_modify AtC output bar1d_fluxFE 500 text binary + +# run to equilibrium +timestep 5 +thermo 100 +run 3000 diff --git a/examples/PACKAGES/atc/elastic/in.eam_energy b/examples/PACKAGES/atc/elastic/in.eam_energy index 62398b4e23..20cc51a38f 100644 --- a/examples/PACKAGES/atc/elastic/in.eam_energy +++ b/examples/PACKAGES/atc/elastic/in.eam_energy @@ -1,80 +1,80 @@ -echo both -units metal -atom_style atomic -atom_modify map hash -boundary p p p - -variable l equal 3 -variable l2 equal 0.5*$l -variable L equal 10 -variable L2 equal 0.5*$L -variable h equal $L - -lattice fcc 4.08 origin 0.25 0.25 0.25 -region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2} -create_box 1 BOX -create_atoms 1 region BOX - -pair_style eam -pair_coeff * * Au_u3.eam -mass * 196.97 - - -### NOTE change to CB -linear -fix PP all atc field Au_elastic.mat -fix_modify PP mesh create 1 $h 1 BOX p f p -fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy -fix_modify PP gradients add displacement -fix_modify PP set reference_potential_energy -fix_modify PP output counter step -fix_modify PP output eam_energyPP 1 text - -fix ATC all atc elastic Au_elastic.mat -fix_modify ATC mesh create 1 $h 1 BOX p f p -fix_modify ATC internal_quadrature off -fix_modify ATC control momentum none -#fix_modify ATC consistent_fe_initialization on -fix_modify ATC output counter step -fix_modify ATC output eam_energyFE 1 text binary -fix_modify ATC material all Au_cubic - - -dump CONFIG all custom 1 eam_energy.dmp id type x y z -thermo 1 - -timestep 0 # 1.e-20 # 0 - -variable e0 equal pe -variable L0 equal ly -run 0 -variable pe equal pe-${e0} -variable dL equal ly-${L0} -variable strain equal v_dL/${L0} - -variable x equal y[1] -variable x2 equal y[2] -variable v equal vy[1] -thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain -thermo_modify format 2 %15.8g - -############################################################################### -log eam_energy.log -run 1 -velocity all set 0 0.1 0 units box -fix_modify ATC fix velocity y all 0.1 -run 1 -velocity all set 0 0.2 0 units box -fix_modify ATC fix velocity y all 0.2 -run 1 -velocity all set 0 0.3 0 units box -fix_modify ATC fix velocity y all 0.3 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0 -run 1 -change_box all y scale 1.01 remap -fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0 -run 1 +echo both +units metal +atom_style atomic +atom_modify map hash +boundary p p p + +variable l equal 3 +variable l2 equal 0.5*$l +variable L equal 10 +variable L2 equal 0.5*$L +variable h equal $L + +lattice fcc 4.08 origin 0.25 0.25 0.25 +region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2} +create_box 1 BOX +create_atoms 1 region BOX + +pair_style eam +pair_coeff * * Au_u3.eam +mass * 196.97 + + +### NOTE change to CB -linear +fix PP all atc field Au_elastic.mat +fix_modify PP mesh create 1 $h 1 BOX p f p +fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy +fix_modify PP gradients add displacement +fix_modify PP set reference_potential_energy +fix_modify PP output counter step +fix_modify PP output eam_energyPP 1 text + +fix ATC all atc elastic Au_elastic.mat +fix_modify ATC mesh create 1 $h 1 BOX p f p +fix_modify ATC internal_quadrature off +fix_modify ATC control momentum none +#fix_modify ATC consistent_fe_initialization on +fix_modify ATC output counter step +fix_modify ATC output eam_energyFE 1 text binary +fix_modify ATC material all Au_cubic + + +dump CONFIG all custom 1 eam_energy.dmp id type x y z +thermo 1 + +timestep 0 # 1.e-20 # 0 + +variable e0 equal pe +variable L0 equal ly +run 0 +variable pe equal pe-${e0} +variable dL equal ly-${L0} +variable strain equal v_dL/${L0} + +variable x equal y[1] +variable x2 equal y[2] +variable v equal vy[1] +thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain +thermo_modify format 2 %15.8g + +############################################################################### +log eam_energy.log +run 1 +velocity all set 0 0.1 0 units box +fix_modify ATC fix velocity y all 0.1 +run 1 +velocity all set 0 0.2 0 units box +fix_modify ATC fix velocity y all 0.2 +run 1 +velocity all set 0 0.3 0 units box +fix_modify ATC fix velocity y all 0.3 +run 1 +change_box all y scale 1.01 remap +fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0 +run 1 +change_box all y scale 1.01 remap +fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0 +run 1 +change_box all y scale 1.01 remap +fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0 +run 1 diff --git a/examples/PACKAGES/atc/elastic/in.electron_density b/examples/PACKAGES/atc/elastic/in.electron_density index bd56f8cdd3..446e50397d 100644 --- a/examples/PACKAGES/atc/elastic/in.electron_density +++ b/examples/PACKAGES/atc/elastic/in.electron_density @@ -1,74 +1,74 @@ -# needs description -echo both -units metal -# PARAMETERS----------------------------- -variable s equal 1 -variable L equal 10 -variable e equal 4 -variable E equal 0.0001 -variable V equal $E*$L -# END ----------------------------------- - -atom_style atomic -lattice diamond 1.0 -boundary f p p -region box block -$L $L 0 1 0 1 -create_box 1 box -group box region box -atom_modify sort 0 1 -timestep 0.0 -mass * 12.01 - -# coupling -### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null -fix AtC box atc electrostatic-equilibrium CNT.mat -fix_modify AtC internal_quadrature off -#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group -fix_modify AtC atom_weight constant box 1.0 -fix_modify AtC omit atomic_charge -fix_modify AtC mesh create $e 1 1 box f p p -#fix_modify AtC control momentum flux -fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF - -# bcs/ics conditions -fix_modify AtC fix displacement x all 0.0 -fix_modify AtC fix displacement y all 0.0 -fix_modify AtC fix displacement z all 0.0 -fix_modify AtC fix velocity x all 0.0 -fix_modify AtC fix velocity y all 0.0 -fix_modify AtC fix velocity z all 0.0 - -fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF -fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF -fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V - -# run -thermo_style custom step cpu etotal ke -thermo $s -fix_modify AtC output electron_densityFE $s text -fix_modify AtC output index step -log electron_density.log - -# run default material -print "default material - table linear" -run $s - -# run CNT1 material -print "CNT1 material - analytical linear" -fix_modify AtC material all CNT1 -run $s - -# run CNT2 material -print "CNT2 material - analytical exponetial" -fix_modify AtC material all CNT2 -run $s - -# run CNT material -print "CNT material - table DOS" -fix_modify AtC material all CNT -#variable E equal 10*$E -#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V -#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V -run $s - +# needs description +echo both +units metal +# PARAMETERS----------------------------- +variable s equal 1 +variable L equal 10 +variable e equal 4 +variable E equal 0.0001 +variable V equal $E*$L +# END ----------------------------------- + +atom_style atomic +lattice diamond 1.0 +boundary f p p +region box block -$L $L 0 1 0 1 +create_box 1 box +group box region box +atom_modify sort 0 1 +timestep 0.0 +mass * 12.01 + +# coupling +### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null +fix AtC box atc electrostatic-equilibrium CNT.mat +fix_modify AtC internal_quadrature off +#fix_modify AtC atom_weight constant internal 1.0 NOTE penultimate is a group +fix_modify AtC atom_weight constant box 1.0 +fix_modify AtC omit atomic_charge +fix_modify AtC mesh create $e 1 1 box f p p +#fix_modify AtC control momentum flux +fix_modify AtC mesh create_elementset all -INF INF -INF INF -INF INF + +# bcs/ics conditions +fix_modify AtC fix displacement x all 0.0 +fix_modify AtC fix displacement y all 0.0 +fix_modify AtC fix displacement z all 0.0 +fix_modify AtC fix velocity x all 0.0 +fix_modify AtC fix velocity y all 0.0 +fix_modify AtC fix velocity z all 0.0 + +fix_modify AtC mesh create_nodeset lbc -10 -10 INF INF INF INF +fix_modify AtC mesh create_nodeset rbc 10 10 INF INF INF INF +fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V +fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V + +# run +thermo_style custom step cpu etotal ke +thermo $s +fix_modify AtC output electron_densityFE $s text +fix_modify AtC output index step +log electron_density.log + +# run default material +print "default material - table linear" +run $s + +# run CNT1 material +print "CNT1 material - analytical linear" +fix_modify AtC material all CNT1 +run $s + +# run CNT2 material +print "CNT2 material - analytical exponetial" +fix_modify AtC material all CNT2 +run $s + +# run CNT material +print "CNT material - table DOS" +fix_modify AtC material all CNT +#variable E equal 10*$E +#fix_modify AtC fix electric_potential lbc linear 0 0 0 $E 0 0 $V +#fix_modify AtC fix electric_potential rbc linear 0 0 0 $E 0 0 $V +run $s + diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex b/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex index f1a4356ada..be09981d10 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC1d_hex @@ -1,56 +1,56 @@ -echo both -units real -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - -# create atoms -boundary f p p -create_box 1 mdRegion -create_atoms 1 region mdRegion -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 - -# specify interal/ghost atoms -group internal region mdInternal -velocity internal create 40 87287 mom yes loop geom # <<< NOTE - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -fix_modify AtC mesh read gaussianIC1d_hex.mesh - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -thermo 10 - -#output -fix_modify AtC output gaussianIC1d_hexFE 10 text - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 100 # 400 +echo both +units real +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdRegion block -12 12 -3 3 -3 3 +region mdInternal block -10 10 -3 3 -3 3 + +# create atoms +boundary f p p +create_box 1 mdRegion +create_atoms 1 region mdRegion +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 + +# specify interal/ghost atoms +group internal region mdInternal +velocity internal create 40 87287 mom yes loop geom # <<< NOTE + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +fix_modify AtC mesh read gaussianIC1d_hex.mesh + +# fix a temperature +fix_modify AtC fix temperature all 20.0 +fix_modify AtC initial temperature all 20.0 +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + +# turn on thermostat +fix_modify AtC extrinsic exchange off +fix_modify AtC control thermal rescale 10 + +# equilibrate MD field +timestep 5.0 +thermo 10 + +#output +fix_modify AtC output gaussianIC1d_hexFE 10 text + +# change thermostat +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +# run with FE +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +reset_timestep 0 +run 100 # 400 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex index 2d148b1cb2..fd98c1df97 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex @@ -1,69 +1,69 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdRegion cylinder z 0. 0. ${l2} -$w $w -region mdInternal cylinder z 0. 0. $l -$w $w - -boundary f f f -pair_style lj/cut 13.5 -read_data circle_temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -group ghost subtract all internal - -fix AtC internal atc two_temperature Ar_ttm.mat -# computational geometry -fix_modify AtC mesh read gaussianIC2d_hex.mesh -#fix_modify AtC mesh read gaussianIC2d_hex.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.exo -#fix_modify AtC mesh read gaussianIC2d_hex2.mesh -fix_modify AtC mesh write parsed_gaussianIC2d_hex.mesh -fix_modify AtC mesh output gaussianIC2d_hexMESH -fix_modify AtC boundary ghost -# numerical parameters -fix_modify AtC time_integration fractional_step -fix_modify AtC internal_quadrature off - -# initial conditions -fix_modify AtC fix temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# thermostat -fix_modify AtC control thermal rescale 10 -fix_modify AtC extrinsic exchange off - -# run to equilibrate -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 400 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 - -# numerical parameters -fix_modify AtC extrinsic electron_integration explicit 10 - -# thermostat -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on - -# output -fix_modify AtC output gaussianIC2d_hexFE 10 full_text binary -dump D1 all atom 10 gaussianIC2d_hex.dmp - -# relax the system -run 1000 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdRegion cylinder z 0. 0. ${l2} -$w $w +region mdInternal cylinder z 0. 0. $l -$w $w + +boundary f f f +pair_style lj/cut 13.5 +read_data circle_temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal +group ghost subtract all internal + +fix AtC internal atc two_temperature Ar_ttm.mat +# computational geometry +fix_modify AtC mesh read gaussianIC2d_hex.mesh +#fix_modify AtC mesh read gaussianIC2d_hex.exo +#fix_modify AtC mesh read gaussianIC2d_hex2.exo +#fix_modify AtC mesh read gaussianIC2d_hex2.mesh +fix_modify AtC mesh write parsed_gaussianIC2d_hex.mesh +fix_modify AtC mesh output gaussianIC2d_hexMESH +fix_modify AtC boundary ghost +# numerical parameters +fix_modify AtC time_integration fractional_step +fix_modify AtC internal_quadrature off + +# initial conditions +fix_modify AtC fix temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + +# thermostat +fix_modify AtC control thermal rescale 10 +fix_modify AtC extrinsic exchange off + +# run to equilibrate +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 400 + +# boundary conditions +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 + +# numerical parameters +fix_modify AtC extrinsic electron_integration explicit 10 + +# thermostat +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on + +# output +fix_modify AtC output gaussianIC2d_hexFE 10 full_text binary +dump D1 all atom 10 gaussianIC2d_hex.dmp + +# relax the system +run 1000 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform index 49aa5c084d..251199255b 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex20_uniform @@ -1,37 +1,37 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex20_uniform.mesh -fix_modify AtC output gaussianIC2d_hex20_uniformFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdInternal block -$l $l -$l $l -$w $w + +boundary f f f # p +pair_style lj/cut 13.5 +read_data temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal + +fix AtC internal atc two_temperature Ar_ttm.mat +fix_modify AtC mesh read gaussianIC2d_hex20_uniform.mesh +fix_modify AtC output gaussianIC2d_hex20_uniformFE 10 full_text + +fix_modify AtC initial temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 100 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform index 897d420b2f..d90ea5c6bc 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_hex27_uniform @@ -1,37 +1,37 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh -fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdInternal block -$l $l -$l $l -$w $w + +boundary f f f # p +pair_style lj/cut 13.5 +read_data temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal + +fix AtC internal atc two_temperature Ar_ttm.mat +fix_modify AtC mesh read gaussianIC2d_hex27_uniform.mesh +fix_modify AtC output gaussianIC2d_hex27_uniformFE 10 full_text + +fix_modify AtC initial temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 100 diff --git a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet index 6e5c0d7dd6..3d17e7cdb4 100644 --- a/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet +++ b/examples/PACKAGES/atc/mesh/in.gaussianIC2d_tet @@ -1,40 +1,40 @@ -echo both -units real -atom_style atomic - -variable L equal 12 -variable l2 equal 6 -variable l equal 4 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region mdInternal block -$l $l -$l $l -$w $w - -boundary f f f # p -pair_style lj/cut 13.5 -read_data temp.init -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -mass 1 39.95 -pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal - -fix AtC internal atc two_temperature Ar_ttm.mat -fix_modify AtC mesh read gaussianIC2d_tet.mesh -#fix_modify AtC mesh read gaussianIC2d_tet.exo -fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh -fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH -fix_modify AtC output gaussianIC2d_tetFE 10 full_text - -fix_modify AtC initial temperature all 20.0 -# NOTE this is only gaussian in x -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix temperature 11 20.0 -fix_modify AtC fix temperature 12 20.0 -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -timestep 1.0 -thermo 10 -run 100 +echo both +units real +atom_style atomic + +variable L equal 12 +variable l2 equal 6 +variable l equal 4 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region mdInternal block -$l $l -$l $l -$w $w + +boundary f f f # p +pair_style lj/cut 13.5 +read_data temp.init +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +mass 1 39.95 +pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal + +fix AtC internal atc two_temperature Ar_ttm.mat +fix_modify AtC mesh read gaussianIC2d_tet.mesh +#fix_modify AtC mesh read gaussianIC2d_tet.exo +fix_modify AtC mesh write parsed_gaussianIC2d_tet.mesh +fix_modify AtC mesh output parsed_gaussianIC2d_tetMESH +fix_modify AtC output gaussianIC2d_tetFE 10 full_text + +fix_modify AtC initial temperature all 20.0 +# NOTE this is only gaussian in x +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix temperature 11 20.0 +fix_modify AtC fix temperature 12 20.0 +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +timestep 1.0 +thermo 10 +run 100 diff --git a/examples/PACKAGES/atc/mesh/in.kernel2d_hex b/examples/PACKAGES/atc/mesh/in.kernel2d_hex index 7b7710a816..8c61503672 100644 --- a/examples/PACKAGES/atc/mesh/in.kernel2d_hex +++ b/examples/PACKAGES/atc/mesh/in.kernel2d_hex @@ -1,32 +1,32 @@ -echo both -units real -atom_style atomic - -# correct mass density = 1.0120 -# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2 - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc hardy -fix_modify AtC kernel quartic_cylinder 5.0 -fix_modify AtC mesh read gaussianIC2d_hex.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_hexFE 1 full_text binary -#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 +echo both +units real +atom_style atomic + +# correct mass density = 1.0120 +# NOTE the mesh is not currently periodic, so the density estimate is off by a factor of 2 + +variable L equal 6 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region BOX block -$L $L -$L $L -$w $w + +boundary f f p +create_box 1 BOX +create_atoms 1 region BOX +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 +group internal region BOX + +fix AtC internal atc hardy +fix_modify AtC kernel quartic_cylinder 5.0 +fix_modify AtC mesh read gaussianIC2d_hex.mesh +fix_modify AtC fields add mass_density +fix_modify AtC output kernel2d_hexFE 1 full_text binary +#dump CONFIG all custom 1 kernel2d_hexMD.dmp id type x y z + +thermo_style custom step cpu temp +timestep 0.0 +thermo 1 +run 2 diff --git a/examples/PACKAGES/atc/mesh/in.kernel2d_tet b/examples/PACKAGES/atc/mesh/in.kernel2d_tet index b5bc3832a4..a7680e6352 100644 --- a/examples/PACKAGES/atc/mesh/in.kernel2d_tet +++ b/examples/PACKAGES/atc/mesh/in.kernel2d_tet @@ -1,28 +1,28 @@ -echo both -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc hardy -fix_modify AtC kernel quartic_sphere 5.0 -fix_modify AtC mesh read gaussianIC2d_tet.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output kernel2d_tetFE 1 full_text binary - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 +echo both +units real +atom_style atomic + +variable L equal 6 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region BOX block -$L $L -$L $L -$w $w + +boundary f f p +create_box 1 BOX +create_atoms 1 region BOX +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 +group internal region BOX + +fix AtC internal atc hardy +fix_modify AtC kernel quartic_sphere 5.0 +fix_modify AtC mesh read gaussianIC2d_tet.mesh +fix_modify AtC fields add mass_density +fix_modify AtC output kernel2d_tetFE 1 full_text binary + +thermo_style custom step cpu temp +timestep 0.0 +thermo 1 +run 2 diff --git a/examples/PACKAGES/atc/mesh/in.mesh2d_tet b/examples/PACKAGES/atc/mesh/in.mesh2d_tet index 6bff0ef4fd..2c6059bf43 100644 --- a/examples/PACKAGES/atc/mesh/in.mesh2d_tet +++ b/examples/PACKAGES/atc/mesh/in.mesh2d_tet @@ -1,29 +1,29 @@ -echo both -units real -atom_style atomic - -variable L equal 6 -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region BOX block -$L $L -$L $L -$w $w - -boundary f f p -create_box 1 BOX -create_atoms 1 region BOX -mass 1 39.95 -pair_style lj/cut 13.5 -pair_coeff 1 1 .238 3.405 13.5 -group internal region BOX - -fix AtC internal atc field -fix_modify AtC mesh read gaussianIC2d_tet.mesh -fix_modify AtC fields add mass_density -fix_modify AtC output mesh2d_tetFE 1 full_text binary - -dump CONFIG all custom 10 mesh2d_tet.dmp id type x y z - -thermo_style custom step cpu temp -timestep 0.0 -thermo 1 -run 2 +echo both +units real +atom_style atomic + +variable L equal 6 +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region BOX block -$L $L -$L $L -$w $w + +boundary f f p +create_box 1 BOX +create_atoms 1 region BOX +mass 1 39.95 +pair_style lj/cut 13.5 +pair_coeff 1 1 .238 3.405 13.5 +group internal region BOX + +fix AtC internal atc field +fix_modify AtC mesh read gaussianIC2d_tet.mesh +fix_modify AtC fields add mass_density +fix_modify AtC output mesh2d_tetFE 1 full_text binary + +dump CONFIG all custom 10 mesh2d_tet.dmp id type x y z + +thermo_style custom step cpu temp +timestep 0.0 +thermo 1 +run 2 diff --git a/examples/PACKAGES/atc/mesh/in.semicircle b/examples/PACKAGES/atc/mesh/in.semicircle index eadb923013..fbf87a7cb3 100644 --- a/examples/PACKAGES/atc/mesh/in.semicircle +++ b/examples/PACKAGES/atc/mesh/in.semicircle @@ -1,101 +1,101 @@ -# this input can be used to generate the benchmark for in.gaussianIC2d_hex_uniform -echo both -units real -atom_style atomic - -variable l equal 8 -variable g equal 2 -variable lg equal $l+$g -variable w equal 2 - -lattice fcc 5.405 origin 0.25 0.25 0.25 -boundary f f f - -# region to create atoms -region bigCyl cylinder z 0. 0. ${lg} -$w $w -region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w -region mdRegion intersect 2 bigCyl offsetPlane -#create_box 1 mdRegion -pair_style lj/cut 13.5 -read_data semicircle.init - -# region for internal atoms -region mdInternalCyl cylinder z 0. 0. $l -$w $w -region leftHalfPlane block INF 0. INF INF INF INF -region mdInternal intersect 2 mdInternalCyl leftHalfPlane - -# region for coupling ghosts -region rightHalfPlane block 0. INF INF INF INF INF -region mdGhost union 2 rightHalfPlane mdInternal side out - -#create_atoms 1 region mdRegion -#create_atoms 1 region mdInternal -#create_atoms 2 region mdGhost -#region outerGhost intersect 2 rightHalfPlane mdRegion -#create_atoms 3 region outerGhost - -#pair_style lj/cut 13.5 -fix ZWALLS all wall/reflect zlo EDGE zhi EDGE -#mass 1 39.95 -#pair_coeff 1 1 .238 3.405 13.5 -group internal region mdInternal -group ghost region mdGhost -#velocity internal create 40 102486 mom yes rot yes dist gaussian -#write_restart semicircle_init.rst - -# ATC commands -fix AtC internal atc thermal Ar_ttm.mat -fix_modify AtC boundary ghost -fix_modify AtC mesh read semicircle.mesh f f p -fix_modify AtC mesh nodeset_to_elementset 2 hole min -fix_modify AtC internal_quadrature off -fix_modify AtC time_integration fractional_step - -# initial conditions -fix_modify AtC fix temperature all 20. -fix_modify AtC control thermal rescale 10 -fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results - -# initial output -#fix_modify AtC mesh output semicircle_mesh -#fix_modify AtC output semicircle_init 100 text binary -#dump D1 all atom 100 semicircle_init.dmp - -# run -timestep 5.0 -thermo 100 -run 500 - -# boundary conditions -fix_modify AtC unfix temperature all -fix_modify AtC fix temperature 1 20. -fix_modify AtC control thermal flux -fix_modify AtC control localized_lambda on - -# NOTE appears to be a problem with the temporal ramp function -variable delta_t equal 1000*5. -fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t} - -# equilibrate filter -fix_modify AtC filter type exponential -fix_modify AtC filter scale 1000. -fix_modify AtC filter on - -# equilibration output -fix_modify AtC output semicircleFE 100 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle_equil.dmp - -# run -fix_modify AtC reset_time 0. -reset_timestep 0 -thermo 100 -run 1000 - -# heat source -# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why -#fix_modify AtC source temperature hole 0.0000000001 -#fix_modify AtC output semicircleFE 1 full_text #binary -#undump D1 -#dump D1 all atom 100 semicircle.dmp -#run 1#000 +# this input can be used to generate the benchmark for in.gaussianIC2d_hex_uniform +echo both +units real +atom_style atomic + +variable l equal 8 +variable g equal 2 +variable lg equal $l+$g +variable w equal 2 + +lattice fcc 5.405 origin 0.25 0.25 0.25 +boundary f f f + +# region to create atoms +region bigCyl cylinder z 0. 0. ${lg} -$w $w +region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w +region mdRegion intersect 2 bigCyl offsetPlane +#create_box 1 mdRegion +pair_style lj/cut 13.5 +read_data semicircle.init + +# region for internal atoms +region mdInternalCyl cylinder z 0. 0. $l -$w $w +region leftHalfPlane block INF 0. INF INF INF INF +region mdInternal intersect 2 mdInternalCyl leftHalfPlane + +# region for coupling ghosts +region rightHalfPlane block 0. INF INF INF INF INF +region mdGhost union 2 rightHalfPlane mdInternal side out + +#create_atoms 1 region mdRegion +#create_atoms 1 region mdInternal +#create_atoms 2 region mdGhost +#region outerGhost intersect 2 rightHalfPlane mdRegion +#create_atoms 3 region outerGhost + +#pair_style lj/cut 13.5 +fix ZWALLS all wall/reflect zlo EDGE zhi EDGE +#mass 1 39.95 +#pair_coeff 1 1 .238 3.405 13.5 +group internal region mdInternal +group ghost region mdGhost +#velocity internal create 40 102486 mom yes rot yes dist gaussian +#write_restart semicircle_init.rst + +# ATC commands +fix AtC internal atc thermal Ar_ttm.mat +fix_modify AtC boundary ghost +fix_modify AtC mesh read semicircle.mesh f f p +fix_modify AtC mesh nodeset_to_elementset 2 hole min +fix_modify AtC internal_quadrature off +fix_modify AtC time_integration fractional_step + +# initial conditions +fix_modify AtC fix temperature all 20. +fix_modify AtC control thermal rescale 10 +fix_modify AtC control tolerance 1.e-14 # tolerance needed to produce consistent parallel and serial results + +# initial output +#fix_modify AtC mesh output semicircle_mesh +#fix_modify AtC output semicircle_init 100 text binary +#dump D1 all atom 100 semicircle_init.dmp + +# run +timestep 5.0 +thermo 100 +run 500 + +# boundary conditions +fix_modify AtC unfix temperature all +fix_modify AtC fix temperature 1 20. +fix_modify AtC control thermal flux +fix_modify AtC control localized_lambda on + +# NOTE appears to be a problem with the temporal ramp function +variable delta_t equal 1000*5. +fix_modify AtC source temperature hole temporal_ramp 0. 0.0000000001 ${delta_t} + +# equilibrate filter +fix_modify AtC filter type exponential +fix_modify AtC filter scale 1000. +fix_modify AtC filter on + +# equilibration output +fix_modify AtC output semicircleFE 100 full_text #binary +#undump D1 +#dump D1 all atom 100 semicircle_equil.dmp + +# run +fix_modify AtC reset_time 0. +reset_timestep 0 +thermo 100 +run 1000 + +# heat source +# NOTE second run omitted as it causes diffs in parallel execution after just one timestep, not sure why +#fix_modify AtC source temperature hole 0.0000000001 +#fix_modify AtC output semicircleFE 1 full_text #binary +#undump D1 +#dump D1 all atom 100 semicircle.dmp +#run 1#000 diff --git a/examples/PACKAGES/atc/thermal/in.no_atoms b/examples/PACKAGES/atc/thermal/in.no_atoms index cf8def8c6c..a72af18f72 100644 --- a/examples/PACKAGES/atc/thermal/in.no_atoms +++ b/examples/PACKAGES/atc/thermal/in.no_atoms @@ -1,56 +1,56 @@ -# needs description -#AtC thermal Coupling -# -echo both - -units real -atom_style atomic -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -1 1 -1 1 -boundary f p p -create_box 1 feRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc thermal Ar_thermal.mat -timestep 5.0 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - -# fix end temperatures and an internal source -fix_modify AtC initial temperature all 20.0 -fix_modify AtC source temperature all 0.0000000000632 -fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF -fix_modify AtC fix temperature lbc 20. -fix_modify AtC fix temperature rbc 20. - -fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF -fix_modify AtC material middle Ar2 - -thermo_style custom step cpu f_AtC[1] f_AtC[2] -fix_modify AtC output no_atomsFE 1000 text binary -thermo 100 -run 10000 - - -fix_modify AtC remove_source temperature all -fix_modify AtC unfix temperature rbc - -fix_modify AtC fix temperature all 20. -run 1 -fix_modify AtC unfix temperature all -reset_timestep 0 - -# fix one end temperature and the a source at the other -fix_modify AtC fix temperature lbc 20. -fix_modify AtC mesh create_faceset rbcFace plane x 10.0 -fix_modify AtC fix_flux temperature rbcFace 0.000000001 - -fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used -thermo 100 -run 10000 +# needs description +#AtC thermal Coupling +# +echo both + +units real +atom_style atomic +lattice fcc 5.405 origin 0.25 0.25 0.25 +region feRegion block -10 10 -1 1 -1 1 +boundary f p p +create_box 1 feRegion +mass 1 39.95 # need to keep this +atom_modify sort 0 1 +region dummyRegion block -100 -99 -1 1 -1 1 +group dummy region dummyRegion + +# ID group atc PhysicsType ParameterFile +fix AtC dummy atc thermal Ar_thermal.mat +timestep 5.0 + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 10 1 1 feRegion f p p + +# fix end temperatures and an internal source +fix_modify AtC initial temperature all 20.0 +fix_modify AtC source temperature all 0.0000000000632 +fix_modify AtC mesh create_nodeset lbc -10.1 -9.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 9.9 10.1 -INF INF -INF INF +fix_modify AtC fix temperature lbc 20. +fix_modify AtC fix temperature rbc 20. + +fix_modify AtC mesh create_elementset middle -4.1 4.1 -INF INF -INF INF +fix_modify AtC material middle Ar2 + +thermo_style custom step cpu f_AtC[1] f_AtC[2] +fix_modify AtC output no_atomsFE 1000 text binary +thermo 100 +run 10000 + + +fix_modify AtC remove_source temperature all +fix_modify AtC unfix temperature rbc + +fix_modify AtC fix temperature all 20. +run 1 +fix_modify AtC unfix temperature all +reset_timestep 0 + +# fix one end temperature and the a source at the other +fix_modify AtC fix temperature lbc 20. +fix_modify AtC mesh create_faceset rbcFace plane x 10.0 +fix_modify AtC fix_flux temperature rbcFace 0.000000001 + +fix_modify AtC output no_atoms_flux_FE 1000 text binary # NOTE not used +thermo 100 +run 10000 diff --git a/examples/PACKAGES/atc/two_temperature/in.cutout b/examples/PACKAGES/atc/two_temperature/in.cutout index 63cba0f593..935c2a77b2 100644 --- a/examples/PACKAGES/atc/two_temperature/in.cutout +++ b/examples/PACKAGES/atc/two_temperature/in.cutout @@ -1,87 +1,87 @@ -# needs description -#AtC Two temperature Coupling -# DESCRIPTION: -# delete elements from the mesh -# heating and then relaxation - -echo both -units metal -variable INF equal 1000 - -variable T equal 20 - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region FE block -8 8 -6 6 0 3 -region MD block -7 7 -6 0 0 3 -region FREE block -4 4 -6 0 0 3 - -boundary f f p - -# create atoms -#create_box 1 FE -#create_atoms 1 region MD -#group internal region FREE -#mass 1 39.95 -#read_data cutout.data -#pair_coeff * * .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#fix NVE internal nve -#thermo 100 -#dump CONFIG all atom 100 cutout.dump -##run 1000 -#unfix NVE -#write_restart cutout.rst - -pair_style lj/cut 13.5 -read_data cutout.init -group internal region FREE -group ghost subtract all internal - -timestep 0.002 -thermo 20 - -# allow initial state to relax -fix NVT internal nvt temp $T $T 10 drag 0.2 -fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0 -run 200 -unfix RESCALE -run 800 -unfix NVT - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 8 6 1 FE f f p - -fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF -fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF -fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF -fix_modify AtC mesh delete_elements gap - -fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF -fix_modify AtC control thermal flux faceset bndy - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial temperature gap 0.0 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output cutoutFE 10 text -fix_modify AtC extrinsic electron_integration implicit - -# heating -fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -fix_modify AtC source electron_temperature wire 0.001 -run 200 - -# relaxation -fix_modify AtC remove_source electron_temperature wire -run 200 +# needs description +#AtC Two temperature Coupling +# DESCRIPTION: +# delete elements from the mesh +# heating and then relaxation + +echo both +units metal +variable INF equal 1000 + +variable T equal 20 + +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region FE block -8 8 -6 6 0 3 +region MD block -7 7 -6 0 0 3 +region FREE block -4 4 -6 0 0 3 + +boundary f f p + +# create atoms +#create_box 1 FE +#create_atoms 1 region MD +#group internal region FREE +#mass 1 39.95 +#read_data cutout.data +#pair_coeff * * .238 3.405 13.5 +#velocity internal create 40 87287 mom yes loop geom +#fix NVE internal nve +#thermo 100 +#dump CONFIG all atom 100 cutout.dump +##run 1000 +#unfix NVE +#write_restart cutout.rst + +pair_style lj/cut 13.5 +read_data cutout.init +group internal region FREE +group ghost subtract all internal + +timestep 0.002 +thermo 20 + +# allow initial state to relax +fix NVT internal nvt temp $T $T 10 drag 0.2 +fix RESCALE internal temp/rescale 25 $T $T 0.05 1.0 +run 200 +unfix RESCALE +run 800 +unfix NVT + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 8 6 1 FE f f p + +fix_modify AtC mesh create_elementset wire -4 4 -INF 0 -INF INF +fix_modify AtC mesh create_nodeset gap -4 4 -0 INF -INF INF +fix_modify AtC mesh create_elementset gap -4 4 -0 INF -INF INF +fix_modify AtC mesh delete_elements gap + +fix_modify AtC mesh create_faceset bndy box -4 4 -INF 0 -INF INF +fix_modify AtC control thermal flux faceset bndy + +# fix a temperature +fix_modify AtC initial temperature all 20.0 +fix_modify AtC initial electron_temperature all 30.0 +fix_modify AtC initial temperature gap 0.0 + +# relaxation +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] +fix_modify AtC output cutoutFE 10 text +fix_modify AtC extrinsic electron_integration implicit + +# heating +fix_modify AtC mesh create_nodeset lbc -8 -8 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 8 8 -INF INF -INF INF +fix_modify AtC fix electron_temperature lbc 20. +fix_modify AtC fix electron_temperature rbc 20. +fix_modify AtC source electron_temperature wire 0.001 +run 200 + +# relaxation +fix_modify AtC remove_source electron_temperature wire +run 200 diff --git a/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm b/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm index 600e3e95dd..a781f24e2e 100644 --- a/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm +++ b/examples/PACKAGES/atc/two_temperature/in.gaussianIC_ttm @@ -1,94 +1,94 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions w/ free ends & lateral periodic bcs -# initial gaussian electron temperature profile and uniform phonon temperature -# results in fast exchange followed by slower diffusion and finally relaxation -# to equilibrium -# -echo both -units real -atom_style atomic - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -# to create restart : -# write_restart temp.bin -# then : restart2data temp.bin temp.init -#if {restart} -boundary f p p -pair_style lj/cut 13.5 -read_data temp.init -#endif - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region feRegion block -10 10 -3 3 -3 3 -region mdRegion block -12 12 -3 3 -3 3 -region mdInternal block -10 10 -3 3 -3 3 - - -# create atoms, NOTE commented out for restart -#if !{restart} -#boundary f p p -#create_box 1 mdRegion -#create_atoms 1 region mdRegion -#mass 1 39.95 -#pair_style lj/cut 13.5 -#pair_coeff 1 1 .238 3.405 13.5 -#velocity internal create 40 87287 mom yes loop geom -#endif - -# specify interal/ghost atoms -group internal region mdInternal -# do not define ghosts if outside fe region -#group ghost subtract all internal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 10 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC initial temperature all 20.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 -fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - - -# turn on thermostat -fix_modify AtC extrinsic exchange off -fix_modify AtC control thermal rescale 10 - -# equilibrate MD field -timestep 5.0 -#timestep 0.1 -thermo 10 -#if !{restart} -#run 1000 -#endif - -# write restart file (for atoms) -#if !{restart} -#write_restart gaussianT0.dat -#endif - -#output -fix_modify AtC output gaussianIC_ttmFE 10 text - -# change thermostat -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux -fix_modify AtC extrinsic exchange on -fix_modify AtC extrinsic electron_integration explicit 10 - -# run with FE -thermo_style custom step temp pe f_AtC[2] f_AtC[4] -reset_timestep 0 -run 400 +#AtC Two temperature Coupling +# DESCRIPTION: +# full overlap of MD and FE regions w/ free ends & lateral periodic bcs +# initial gaussian electron temperature profile and uniform phonon temperature +# results in fast exchange followed by slower diffusion and finally relaxation +# to equilibrium +# +echo both +units real +atom_style atomic + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, +# where N = 4 for fcc, +# s = 3.405 A (Wagner) +# a = 5.25 A (Ashcroft & Mermin, p. 70) +# to create restart : +# write_restart temp.bin +# then : restart2data temp.bin temp.init +#if {restart} +boundary f p p +pair_style lj/cut 13.5 +read_data temp.init +#endif + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region feRegion block -10 10 -3 3 -3 3 +region mdRegion block -12 12 -3 3 -3 3 +region mdInternal block -10 10 -3 3 -3 3 + + +# create atoms, NOTE commented out for restart +#if !{restart} +#boundary f p p +#create_box 1 mdRegion +#create_atoms 1 region mdRegion +#mass 1 39.95 +#pair_style lj/cut 13.5 +#pair_coeff 1 1 .238 3.405 13.5 +#velocity internal create 40 87287 mom yes loop geom +#endif + +# specify interal/ghost atoms +group internal region mdInternal +# do not define ghosts if outside fe region +#group ghost subtract all internal + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 10 1 1 feRegion f p p + +# fix a temperature +fix_modify AtC fix temperature all 20.0 +fix_modify AtC initial temperature all 20.0 +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 +fix_modify AtC fix electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + + +# turn on thermostat +fix_modify AtC extrinsic exchange off +fix_modify AtC control thermal rescale 10 + +# equilibrate MD field +timestep 5.0 +#timestep 0.1 +thermo 10 +#if !{restart} +#run 1000 +#endif + +# write restart file (for atoms) +#if !{restart} +#write_restart gaussianT0.dat +#endif + +#output +fix_modify AtC output gaussianIC_ttmFE 10 text + +# change thermostat +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC control thermal flux +fix_modify AtC extrinsic exchange on +fix_modify AtC extrinsic electron_integration explicit 10 + +# run with FE +thermo_style custom step temp pe f_AtC[2] f_AtC[4] +reset_timestep 0 +run 400 diff --git a/examples/PACKAGES/atc/two_temperature/in.no_atoms b/examples/PACKAGES/atc/two_temperature/in.no_atoms index 7bbeec183d..3ca4f125b2 100644 --- a/examples/PACKAGES/atc/two_temperature/in.no_atoms +++ b/examples/PACKAGES/atc/two_temperature/in.no_atoms @@ -1,61 +1,61 @@ -# needs description -#AtC Two temperature Coupling -# DESCRIPTION: -# no atoms and FE regions with periodic boundary conditions. -# heating and then relaxation - -echo both -#units real -units metal - -atom_style atomic - -lattice fcc 5.405 origin 0.25 0.25 0.25 -region simRegion block -14 14 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# need to create atoms or lammps throws an error -region mdRegion block -12 12 -3 3 -3 3 -boundary f p p -create_box 1 mdRegion -mass 1 39.95 # need to keep this -atom_modify sort 0 1 -region dummyRegion block -100 -99 -1 1 -1 1 -group dummy region dummyRegion - -# ID group atc PhysicsType ParameterFile -fix AtC dummy atc two_temperature Cu_ttm.mat -timestep 0.002 -thermo 20 - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 12 1 1 feRegion f p p - -# fix a temperature -fix_modify AtC initial temperature all 20.0 -#fix_modify AtC initial electron_temperature all 30.0 -fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 - -# relaxation -thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] -fix_modify AtC output no_atomsFE 10 text -#fix_modify AtC extrinsic electron_integration subcycle 100 -fix_modify AtC extrinsic electron_integration implicit -run 400 - -# heating -fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF -fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF -fix_modify AtC fix electron_temperature lbc 20. -fix_modify AtC fix electron_temperature rbc 20. -#fix_modify AtC extrinsic exchange off -#fix_modify AtC fix temperature lbc 20. -#fix_modify AtC fix temperature rbc 20. -#fix_modify AtC extrinsic electron_integration lockstep -#fix_modify AtC source electron_temperature all 1000.0 -fix_modify AtC source electron_temperature all 0.521981 -run 400 - -# relaxation -fix_modify AtC remove_source electron_temperature all -run 400 +# needs description +#AtC Two temperature Coupling +# DESCRIPTION: +# no atoms and FE regions with periodic boundary conditions. +# heating and then relaxation + +echo both +#units real +units metal + +atom_style atomic + +lattice fcc 5.405 origin 0.25 0.25 0.25 +region simRegion block -14 14 -3 3 -3 3 +region feRegion block -12 12 -3 3 -3 3 + +# need to create atoms or lammps throws an error +region mdRegion block -12 12 -3 3 -3 3 +boundary f p p +create_box 1 mdRegion +mass 1 39.95 # need to keep this +atom_modify sort 0 1 +region dummyRegion block -100 -99 -1 1 -1 1 +group dummy region dummyRegion + +# ID group atc PhysicsType ParameterFile +fix AtC dummy atc two_temperature Cu_ttm.mat +timestep 0.002 +thermo 20 + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 12 1 1 feRegion f p p + +# fix a temperature +fix_modify AtC initial temperature all 20.0 +#fix_modify AtC initial electron_temperature all 30.0 +fix_modify AtC initial electron_temperature all gaussian 0 0 0 1 0 0 5 20 20 + +# relaxation +thermo_style custom step cpu f_AtC[1] f_AtC[2] f_AtC[3] f_AtC[4] +fix_modify AtC output no_atomsFE 10 text +#fix_modify AtC extrinsic electron_integration subcycle 100 +fix_modify AtC extrinsic electron_integration implicit +run 400 + +# heating +fix_modify AtC mesh create_nodeset lbc -12.1 -11.9 -INF INF -INF INF +fix_modify AtC mesh create_nodeset rbc 11.9 12.1 -INF INF -INF INF +fix_modify AtC fix electron_temperature lbc 20. +fix_modify AtC fix electron_temperature rbc 20. +#fix_modify AtC extrinsic exchange off +#fix_modify AtC fix temperature lbc 20. +#fix_modify AtC fix temperature rbc 20. +#fix_modify AtC extrinsic electron_integration lockstep +#fix_modify AtC source electron_temperature all 1000.0 +fix_modify AtC source electron_temperature all 0.521981 +run 400 + +# relaxation +fix_modify AtC remove_source electron_temperature all +run 400 diff --git a/examples/PACKAGES/atc/two_temperature/in.uniform_exchange b/examples/PACKAGES/atc/two_temperature/in.uniform_exchange index 84fe1dca05..6e78240f76 100644 --- a/examples/PACKAGES/atc/two_temperature/in.uniform_exchange +++ b/examples/PACKAGES/atc/two_temperature/in.uniform_exchange @@ -1,66 +1,66 @@ -#AtC Two temperature Coupling -# DESCRIPTION: -# full overlap of MD and FE regions with full periodic boundary conditions. -# initial electron and phonon temperatures are different and then allowed to -# relax. -# - -units real -atom_style atomic -boundary p p p - -# create domain -#lattice type reduced density rho* = 4*(sigma/a)^3, -# where N = 4 for fcc, -# s = 3.405 A (Wagner) -# a = 5.25 A (Ashcroft & Mermin, p. 70) -lattice fcc 5.405 origin 0.25 0.25 0.25 - -pair_style lj/cut 13.5 - -read_data uniform_exchange.init - -region simRegion block -12 12 -3 3 -3 3 -region feRegion block -12 12 -3 3 -3 3 - -# create atoms -region mdRegion block -12 12 -3 3 -3 3 - -# specify interal/ghost atoms -region mdInternal block -12 12 -3 3 -3 3 -group internal region mdInternal - -neighbor 5. bin -neigh_modify every 10 delay 0 check no - -# ID group atc PhysicsType ParameterFile -fix AtC internal atc two_temperature Ar_ttm.mat - -# ID part keywords nx ny nz region -fix_modify AtC mesh create 4 1 1 feRegion p p p - -# fix a temperature -fix_modify AtC fix temperature all 20.0 -fix_modify AtC fix electron_temperature all 30.0 - -timestep 5.0 - -# output -thermo_style custom step pe temp f_AtC[2] f_AtC[4] -thermo 10 - -# equilibrate MD field -fix_modify AtC control thermal rescale 13 -run 500 - -# relax -fix_modify AtC output uniform_exchangeFE 100 text -fix_modify AtC filter type exponential -fix_modify AtC filter scale 5.0e2 -fix_modify AtC filter on -fix_modify AtC unfix temperature all -fix_modify AtC unfix electron_temperature all -fix_modify AtC control thermal flux - -# run with FE -run 5000 +#AtC Two temperature Coupling +# DESCRIPTION: +# full overlap of MD and FE regions with full periodic boundary conditions. +# initial electron and phonon temperatures are different and then allowed to +# relax. +# + +units real +atom_style atomic +boundary p p p + +# create domain +#lattice type reduced density rho* = 4*(sigma/a)^3, +# where N = 4 for fcc, +# s = 3.405 A (Wagner) +# a = 5.25 A (Ashcroft & Mermin, p. 70) +lattice fcc 5.405 origin 0.25 0.25 0.25 + +pair_style lj/cut 13.5 + +read_data uniform_exchange.init + +region simRegion block -12 12 -3 3 -3 3 +region feRegion block -12 12 -3 3 -3 3 + +# create atoms +region mdRegion block -12 12 -3 3 -3 3 + +# specify interal/ghost atoms +region mdInternal block -12 12 -3 3 -3 3 +group internal region mdInternal + +neighbor 5. bin +neigh_modify every 10 delay 0 check no + +# ID group atc PhysicsType ParameterFile +fix AtC internal atc two_temperature Ar_ttm.mat + +# ID part keywords nx ny nz region +fix_modify AtC mesh create 4 1 1 feRegion p p p + +# fix a temperature +fix_modify AtC fix temperature all 20.0 +fix_modify AtC fix electron_temperature all 30.0 + +timestep 5.0 + +# output +thermo_style custom step pe temp f_AtC[2] f_AtC[4] +thermo 10 + +# equilibrate MD field +fix_modify AtC control thermal rescale 13 +run 500 + +# relax +fix_modify AtC output uniform_exchangeFE 100 text +fix_modify AtC filter type exponential +fix_modify AtC filter scale 5.0e2 +fix_modify AtC filter on +fix_modify AtC unfix temperature all +fix_modify AtC unfix electron_temperature all +fix_modify AtC control thermal flux + +# run with FE +run 5000 diff --git a/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane b/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane index 6e07b0e4ce..17d12a3ff9 100644 --- a/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane +++ b/examples/PACKAGES/eff/Auger-Adamantane/data.adamantane @@ -1,119 +1,119 @@ -Created by AJB - -102 atoms -3 atom types - --500.0 500.0 xlo xhi --500.0 500.0 ylo yhi --500.0 500.0 zlo zhi - -Masses - -1 12.01070 # C nuclei -2 1.000794 # H nuclei -3 1.000000 # electron - -Atoms - -1 1 6.00 0 0.000000 0.223271 2.836177 0.99547 -2 1 6.00 0 0.000000 -0.611326 1.278041 3.303884 -3 1 6.00 0 0.000000 -0.645795 -1.544681 2.608294 -4 1 6.00 0 0.000000 -2.509122 -1.980433 0.419368 -5 1 6.00 0 0.000000 -1.674732 -0.422977 -1.889518 -6 1 6.00 0 0.000000 -1.640226 2.39965 -1.193097 -7 1 6.00 0 0.000000 2.018681 -2.373515 1.79163 -8 1 6.00 0 0.000000 2.887596 2.006776 0.178976 -9 1 6.00 0 0.000000 0.98999 -1.251962 -2.705445 -10 1 6.00 0 0.000000 2.853997 -0.815965 -0.517029 -11 2 1.00 0 0.000000 -3.029741 -0.739677 -3.479893 -12 2 1.00 0 0.000000 -4.456466 -1.425024 1.003463 -13 2 1.00 0 0.000000 -2.581253 -4.027951 -0.074795 -14 2 1.00 0 0.000000 -1.252983 -2.67657 4.28622 -15 2 1.00 0 0.000000 -2.524731 1.891635 3.93955 -16 2 1.00 0 0.000000 0.703394 1.61118 4.917143 -17 2 1.00 0 0.000000 0.247516 4.887701 1.501501 -18 2 1.00 0 0.000000 2.027034 -4.428006 1.321731 -19 2 1.00 0 0.000000 3.379737 -2.105382 3.378244 -20 2 1.00 0 0.000000 4.790758 -1.418428 -1.109855 -21 2 1.00 0 0.000000 -1.077541 3.552194 -2.865467 -22 2 1.00 0 0.000000 -3.572149 3.033181 -0.63782 -23 2 1.00 0 0.000000 1.599389 -0.164293 -4.40463 -24 2 1.00 0 0.000000 0.980069 -3.286423 -3.255167 -25 2 1.00 0 0.000000 4.264224 2.353276 1.736734 -26 2 1.00 0 0.000000 3.530575 3.152347 -1.469016 -27 3 0.00 1 0.332948 0.223271 2.836177 0.99547 -28 3 0.00 -1 0.332948 0.223271 2.836177 0.99547 -29 3 0.00 1 0.332948 -0.611326 1.278041 3.303884 -30 3 0.00 -1 0.332948 -0.611326 1.278041 3.303884 -31 3 0.00 1 0.332948 -0.645795 -1.544681 2.608294 -32 3 0.00 -1 0.332948 -0.645795 -1.544681 2.608294 -33 3 0.00 1 0.332948 -2.509122 -1.980433 0.419368 -34 3 0.00 -1 0.332948 -2.509122 -1.980433 0.419368 -35 3 0.00 1 0.332948 -1.674732 -0.422977 -1.889518 -36 3 0.00 -1 0.332948 -1.674732 -0.422977 -1.889518 -37 3 0.00 1 0.332948 -1.640226 2.39965 -1.193097 -38 3 0.00 -1 0.332948 -1.640226 2.39965 -1.193097 -39 3 0.00 1 0.332948 2.018681 -2.373515 1.79163 -40 3 0.00 -1 0.332948 2.018681 -2.373515 1.79163 -41 3 0.00 1 0.332948 2.887596 2.006776 0.178976 -42 3 0.00 -1 0.332948 2.887596 2.006776 0.178976 -43 3 0.00 1 0.332948 0.98999 -1.251962 -2.705445 -44 3 0.00 -1 0.332948 0.98999 -1.251962 -2.705445 -45 3 0.00 1 0.332948 2.853997 -0.815965 -0.517029 -46 3 0.00 -1 0.332948 2.853997 -0.815965 -0.517029 -47 3 0.00 1 1.258000 -0.194028 2.057109 2.149677 -48 3 0.00 -1 1.258000 -0.194028 2.057109 2.149677 -49 3 0.00 1 1.258000 -0.628561 -0.13332 2.956089 -50 3 0.00 -1 1.258000 -0.628561 -0.13332 2.956089 -51 3 0.00 1 1.258000 -1.577458 -1.762557 1.513831 -52 3 0.00 -1 1.258000 -1.577458 -1.762557 1.513831 -53 3 0.00 1 1.258000 -2.091927 -1.201705 -0.735075 -54 3 0.00 -1 1.258000 -2.091927 -1.201705 -0.735075 -55 3 0.00 1 1.258000 -0.708477 2.617913 -0.098814 -56 3 0.00 -1 1.258000 -0.708477 2.617913 -0.098814 -57 3 0.00 1 1.258000 -1.657479 0.988336 -1.541308 -58 3 0.00 -1 1.258000 -1.657479 0.988336 -1.541308 -59 3 0.00 1 1.258000 0.686443 -1.959098 2.199962 -60 3 0.00 -1 1.258000 0.686443 -1.959098 2.199962 -61 3 0.00 1 1.258000 1.555434 2.421476 0.587223 -62 3 0.00 -1 1.258000 1.555434 2.421476 0.587223 -63 3 0.00 1 1.258000 -0.342371 -0.83747 -2.297482 -64 3 0.00 -1 1.258000 -0.342371 -0.83747 -2.297482 -65 3 0.00 1 1.258000 2.436339 -1.59474 0.637301 -66 3 0.00 -1 1.258000 2.436339 -1.59474 0.637301 -67 3 0.00 1 1.258000 2.870796 0.595405 -0.169027 -68 3 0.00 -1 1.258000 2.870796 0.595405 -0.169027 -69 3 0.00 1 1.258000 1.921993 -1.033964 -1.611237 -70 3 0.00 -1 1.258000 1.921993 -1.033964 -1.611237 -71 3 0.00 1 1.543000 -2.632724 -0.646884 -3.013913 -72 3 0.00 -1 1.543000 -2.632724 -0.646884 -3.013913 -73 3 0.00 1 1.543000 -3.885894 -1.587759 0.832324 -74 3 0.00 -1 1.543000 -3.885894 -1.587759 0.832324 -75 3 0.00 1 1.543000 -2.560118 -3.428028 0.069995 -76 3 0.00 -1 1.543000 -2.560118 -3.428028 0.069995 -77 3 0.00 1 1.543000 -1.075077 -2.344927 3.794588 -78 3 0.00 -1 1.543000 -1.075077 -2.344927 3.794588 -79 3 0.00 1 1.543000 -1.964103 1.711852 3.7533 -80 3 0.00 -1 1.543000 -1.964103 1.711852 3.7533 -81 3 0.00 1 1.543000 0.318181 1.513571 4.444458 -82 3 0.00 -1 1.543000 0.318181 1.513571 4.444458 -83 3 0.00 1 1.543000 0.240412 4.286604 1.353234 -84 3 0.00 -1 1.543000 0.240412 4.286604 1.353234 -85 3 0.00 1 1.543000 2.024586 -3.82604 1.459412 -86 3 0.00 -1 1.543000 2.024586 -3.82604 1.459412 -87 3 0.00 1 1.543000 2.980948 -2.183945 2.913367 -88 3 0.00 -1 1.543000 2.980948 -2.183945 2.913367 -89 3 0.00 1 1.543000 4.223287 -1.241907 -0.936157 -90 3 0.00 -1 1.543000 4.223287 -1.241907 -0.936157 -91 3 0.00 1 1.543000 -1.242407 3.214498 -2.375463 -92 3 0.00 -1 1.543000 -1.242407 3.214498 -2.375463 -93 3 0.00 1 1.543000 -3.006096 2.847556 -0.800517 -94 3 0.00 -1 1.543000 -3.006096 2.847556 -0.800517 -95 3 0.00 1 1.543000 1.420835 -0.48298 -3.906769 -96 3 0.00 -1 1.543000 1.420835 -0.48298 -3.906769 -97 3 0.00 1 1.543000 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3.00000 41.76000 66.81600 58.46400 -1916 2 0.00 -1 3.00000 41.76000 58.46400 66.81600 -1917 2 0.00 -1 3.00000 50.11200 58.46400 75.16800 -1918 2 0.00 -1 3.00000 41.76000 58.46400 83.52000 -1919 2 0.00 -1 3.00000 41.76000 66.81600 91.87200 -1920 2 0.00 -1 3.00000 50.11200 66.81600 100.22400 -1921 2 0.00 -1 3.00000 41.76000 83.52000 8.35200 -1922 2 0.00 -1 3.00000 41.76000 75.16800 16.70400 -1923 2 0.00 -1 3.00000 50.11200 75.16800 25.05600 -1924 2 0.00 -1 3.00000 50.11200 83.52000 33.40800 -1925 2 0.00 -1 3.00000 41.76000 83.52000 41.76000 -1926 2 0.00 -1 3.00000 41.76000 75.16800 50.11200 -1927 2 0.00 -1 3.00000 41.76000 83.52000 58.46400 -1928 2 0.00 -1 3.00000 41.76000 75.16800 66.81600 -1929 2 0.00 -1 3.00000 50.11200 75.16800 75.16800 -1930 2 0.00 -1 3.00000 50.11200 83.52000 83.52000 -1931 2 0.00 -1 3.00000 41.76000 83.52000 91.87200 -1932 2 0.00 -1 3.00000 50.11200 83.52000 100.22400 -1933 2 0.00 -1 3.00000 50.11200 91.87200 8.35200 -1934 2 0.00 -1 3.00000 41.76000 91.87200 16.70400 -1935 2 0.00 -1 3.00000 50.11200 91.87200 25.05600 -1936 2 0.00 -1 3.00000 50.11200 100.22400 33.40800 -1937 2 0.00 -1 3.00000 41.76000 100.22400 41.76000 -1938 2 0.00 -1 3.00000 50.11200 100.22400 50.11200 -1939 2 0.00 -1 3.00000 50.11200 91.87200 58.46400 -1940 2 0.00 -1 3.00000 41.76000 91.87200 66.81600 -1941 2 0.00 -1 3.00000 50.11200 91.87200 75.16800 -1942 2 0.00 -1 3.00000 41.76000 91.87200 83.52000 -1943 2 0.00 -1 3.00000 41.76000 100.22400 91.87200 -1944 2 0.00 -1 3.00000 50.11200 100.22400 100.22400 -1945 2 0.00 -1 3.00000 66.81600 8.35200 8.35200 -1946 2 0.00 -1 3.00000 66.81600 16.70400 16.70400 -1947 2 0.00 -1 3.00000 58.46400 16.70400 25.05600 -1948 2 0.00 -1 3.00000 58.46400 8.35200 33.40800 -1949 2 0.00 -1 3.00000 58.46400 16.70400 41.76000 -1950 2 0.00 -1 3.00000 66.81600 16.70400 50.11200 -1951 2 0.00 -1 3.00000 66.81600 8.35200 58.46400 -1952 2 0.00 -1 3.00000 58.46400 8.35200 66.81600 -1953 2 0.00 -1 3.00000 58.46400 16.70400 75.16800 -1954 2 0.00 -1 3.00000 66.81600 16.70400 83.52000 -1955 2 0.00 -1 3.00000 58.46400 16.70400 91.87200 -1956 2 0.00 -1 3.00000 66.81600 16.70400 100.22400 -1957 2 0.00 -1 3.00000 66.81600 25.05600 8.35200 -1958 2 0.00 -1 3.00000 66.81600 33.40800 16.70400 -1959 2 0.00 -1 3.00000 58.46400 33.40800 25.05600 -1960 2 0.00 -1 3.00000 58.46400 25.05600 33.40800 -1961 2 0.00 -1 3.00000 66.81600 25.05600 41.76000 -1962 2 0.00 -1 3.00000 66.81600 33.40800 50.11200 -1963 2 0.00 -1 3.00000 58.46400 33.40800 58.46400 -1964 2 0.00 -1 3.00000 58.46400 25.05600 66.81600 -1965 2 0.00 -1 3.00000 66.81600 25.05600 75.16800 -1966 2 0.00 -1 3.00000 66.81600 33.40800 83.52000 -1967 2 0.00 -1 3.00000 66.81600 25.05600 91.87200 -1968 2 0.00 -1 3.00000 66.81600 33.40800 100.22400 -1969 2 0.00 -1 3.00000 66.81600 41.76000 8.35200 -1970 2 0.00 -1 3.00000 58.46400 41.76000 16.70400 -1971 2 0.00 -1 3.00000 58.46400 50.11200 25.05600 -1972 2 0.00 -1 3.00000 66.81600 50.11200 33.40800 -1973 2 0.00 -1 3.00000 58.46400 50.11200 41.76000 -1974 2 0.00 -1 3.00000 66.81600 50.11200 50.11200 -1975 2 0.00 -1 3.00000 58.46400 50.11200 58.46400 -1976 2 0.00 -1 3.00000 66.81600 50.11200 66.81600 -1977 2 0.00 -1 3.00000 58.46400 50.11200 75.16800 -1978 2 0.00 -1 3.00000 58.46400 41.76000 83.52000 -1979 2 0.00 -1 3.00000 58.46400 50.11200 91.87200 -1980 2 0.00 -1 3.00000 58.46400 41.76000 100.22400 -1981 2 0.00 -1 3.00000 58.46400 66.81600 8.35200 -1982 2 0.00 -1 3.00000 66.81600 66.81600 16.70400 -1983 2 0.00 -1 3.00000 58.46400 66.81600 25.05600 -1984 2 0.00 -1 3.00000 58.46400 58.46400 33.40800 -1985 2 0.00 -1 3.00000 66.81600 58.46400 41.76000 -1986 2 0.00 -1 3.00000 66.81600 66.81600 50.11200 -1987 2 0.00 -1 3.00000 58.46400 66.81600 58.46400 -1988 2 0.00 -1 3.00000 58.46400 58.46400 66.81600 -1989 2 0.00 -1 3.00000 58.46400 66.81600 75.16800 -1990 2 0.00 -1 3.00000 66.81600 66.81600 83.52000 -1991 2 0.00 -1 3.00000 58.46400 66.81600 91.87200 -1992 2 0.00 -1 3.00000 58.46400 58.46400 100.22400 -1993 2 0.00 -1 3.00000 66.81600 75.16800 8.35200 -1994 2 0.00 -1 3.00000 58.46400 75.16800 16.70400 -1995 2 0.00 -1 3.00000 58.46400 83.52000 25.05600 -1996 2 0.00 -1 3.00000 66.81600 83.52000 33.40800 -1997 2 0.00 -1 3.00000 58.46400 83.52000 41.76000 -1998 2 0.00 -1 3.00000 58.46400 75.16800 50.11200 -1999 2 0.00 -1 3.00000 58.46400 83.52000 58.46400 -2000 2 0.00 -1 3.00000 58.46400 75.16800 66.81600 -2001 2 0.00 -1 3.00000 58.46400 83.52000 75.16800 -2002 2 0.00 -1 3.00000 58.46400 75.16800 83.52000 -2003 2 0.00 -1 3.00000 66.81600 75.16800 91.87200 -2004 2 0.00 -1 3.00000 58.46400 75.16800 100.22400 -2005 2 0.00 -1 3.00000 66.81600 91.87200 8.35200 -2006 2 0.00 -1 3.00000 66.81600 100.22400 16.70400 -2007 2 0.00 -1 3.00000 58.46400 100.22400 25.05600 -2008 2 0.00 -1 3.00000 58.46400 91.87200 33.40800 -2009 2 0.00 -1 3.00000 58.46400 100.22400 41.76000 -2010 2 0.00 -1 3.00000 58.46400 91.87200 50.11200 -2011 2 0.00 -1 3.00000 66.81600 91.87200 58.46400 -2012 2 0.00 -1 3.00000 66.81600 100.22400 66.81600 -2013 2 0.00 -1 3.00000 66.81600 91.87200 75.16800 -2014 2 0.00 -1 3.00000 66.81600 100.22400 83.52000 -2015 2 0.00 -1 3.00000 58.46400 100.22400 91.87200 -2016 2 0.00 -1 3.00000 66.81600 100.22400 100.22400 -2017 2 0.00 -1 3.00000 83.52000 8.35200 8.35200 -2018 2 0.00 -1 3.00000 83.52000 16.70400 16.70400 -2019 2 0.00 -1 3.00000 75.16800 16.70400 25.05600 -2020 2 0.00 -1 3.00000 83.52000 16.70400 33.40800 -2021 2 0.00 -1 3.00000 83.52000 8.35200 41.76000 -2022 2 0.00 -1 3.00000 83.52000 16.70400 50.11200 -2023 2 0.00 -1 3.00000 75.16800 16.70400 58.46400 -2024 2 0.00 -1 3.00000 75.16800 8.35200 66.81600 -2025 2 0.00 -1 3.00000 75.16800 16.70400 75.16800 -2026 2 0.00 -1 3.00000 75.16800 8.35200 83.52000 -2027 2 0.00 -1 3.00000 83.52000 8.35200 91.87200 -2028 2 0.00 -1 3.00000 75.16800 8.35200 100.22400 -2029 2 0.00 -1 3.00000 75.16800 33.40800 8.35200 -2030 2 0.00 -1 3.00000 83.52000 33.40800 16.70400 -2031 2 0.00 -1 3.00000 83.52000 25.05600 25.05600 -2032 2 0.00 -1 3.00000 83.52000 33.40800 33.40800 -2033 2 0.00 -1 3.00000 75.16800 33.40800 41.76000 -2034 2 0.00 -1 3.00000 83.52000 33.40800 50.11200 -2035 2 0.00 -1 3.00000 75.16800 33.40800 58.46400 -2036 2 0.00 -1 3.00000 83.52000 33.40800 66.81600 -2037 2 0.00 -1 3.00000 83.52000 25.05600 75.16800 -2038 2 0.00 -1 3.00000 75.16800 25.05600 83.52000 -2039 2 0.00 -1 3.00000 83.52000 25.05600 91.87200 -2040 2 0.00 -1 3.00000 83.52000 33.40800 100.22400 -2041 2 0.00 -1 3.00000 83.52000 41.76000 8.35200 -2042 2 0.00 -1 3.00000 83.52000 50.11200 16.70400 -2043 2 0.00 -1 3.00000 75.16800 50.11200 25.05600 -2044 2 0.00 -1 3.00000 75.16800 41.76000 33.40800 -2045 2 0.00 -1 3.00000 83.52000 41.76000 41.76000 -2046 2 0.00 -1 3.00000 75.16800 41.76000 50.11200 -2047 2 0.00 -1 3.00000 83.52000 41.76000 58.46400 -2048 2 0.00 -1 3.00000 83.52000 50.11200 66.81600 -2049 2 0.00 -1 3.00000 83.52000 41.76000 75.16800 -2050 2 0.00 -1 3.00000 75.16800 41.76000 83.52000 -2051 2 0.00 -1 3.00000 75.16800 50.11200 91.87200 -2052 2 0.00 -1 3.00000 75.16800 41.76000 100.22400 -2053 2 0.00 -1 3.00000 75.16800 66.81600 8.35200 -2054 2 0.00 -1 3.00000 83.52000 66.81600 16.70400 -2055 2 0.00 -1 3.00000 83.52000 58.46400 25.05600 -2056 2 0.00 -1 3.00000 75.16800 58.46400 33.40800 -2057 2 0.00 -1 3.00000 83.52000 58.46400 41.76000 -2058 2 0.00 -1 3.00000 83.52000 66.81600 50.11200 -2059 2 0.00 -1 3.00000 75.16800 66.81600 58.46400 -2060 2 0.00 -1 3.00000 75.16800 58.46400 66.81600 -2061 2 0.00 -1 3.00000 83.52000 58.46400 75.16800 -2062 2 0.00 -1 3.00000 83.52000 66.81600 83.52000 -2063 2 0.00 -1 3.00000 83.52000 58.46400 91.87200 -2064 2 0.00 -1 3.00000 83.52000 66.81600 100.22400 -2065 2 0.00 -1 3.00000 83.52000 75.16800 8.35200 -2066 2 0.00 -1 3.00000 83.52000 83.52000 16.70400 -2067 2 0.00 -1 3.00000 83.52000 75.16800 25.05600 -2068 2 0.00 -1 3.00000 83.52000 83.52000 33.40800 -2069 2 0.00 -1 3.00000 75.16800 83.52000 41.76000 -2070 2 0.00 -1 3.00000 83.52000 83.52000 50.11200 -2071 2 0.00 -1 3.00000 75.16800 83.52000 58.46400 -2072 2 0.00 -1 3.00000 83.52000 83.52000 66.81600 -2073 2 0.00 -1 3.00000 75.16800 83.52000 75.16800 -2074 2 0.00 -1 3.00000 75.16800 75.16800 83.52000 -2075 2 0.00 -1 3.00000 75.16800 83.52000 91.87200 -2076 2 0.00 -1 3.00000 75.16800 75.16800 100.22400 -2077 2 0.00 -1 3.00000 83.52000 91.87200 8.35200 -2078 2 0.00 -1 3.00000 83.52000 100.22400 16.70400 -2079 2 0.00 -1 3.00000 83.52000 91.87200 25.05600 -2080 2 0.00 -1 3.00000 83.52000 100.22400 33.40800 -2081 2 0.00 -1 3.00000 83.52000 91.87200 41.76000 -2082 2 0.00 -1 3.00000 83.52000 100.22400 50.11200 -2083 2 0.00 -1 3.00000 75.16800 100.22400 58.46400 -2084 2 0.00 -1 3.00000 75.16800 91.87200 66.81600 -2085 2 0.00 -1 3.00000 83.52000 91.87200 75.16800 -2086 2 0.00 -1 3.00000 83.52000 100.22400 83.52000 -2087 2 0.00 -1 3.00000 75.16800 100.22400 91.87200 -2088 2 0.00 -1 3.00000 83.52000 100.22400 100.22400 -2089 2 0.00 -1 3.00000 100.22400 8.35200 8.35200 -2090 2 0.00 -1 3.00000 100.22400 16.70400 16.70400 -2091 2 0.00 -1 3.00000 100.22400 8.35200 25.05600 -2092 2 0.00 -1 3.00000 100.22400 16.70400 33.40800 -2093 2 0.00 -1 3.00000 91.87200 16.70400 41.76000 -2094 2 0.00 -1 3.00000 91.87200 8.35200 50.11200 -2095 2 0.00 -1 3.00000 100.22400 8.35200 58.46400 -2096 2 0.00 -1 3.00000 100.22400 16.70400 66.81600 -2097 2 0.00 -1 3.00000 100.22400 8.35200 75.16800 -2098 2 0.00 -1 3.00000 100.22400 16.70400 83.52000 -2099 2 0.00 -1 3.00000 100.22400 8.35200 91.87200 -2100 2 0.00 -1 3.00000 100.22400 16.70400 100.22400 -2101 2 0.00 -1 3.00000 100.22400 25.05600 8.35200 -2102 2 0.00 -1 3.00000 91.87200 25.05600 16.70400 -2103 2 0.00 -1 3.00000 100.22400 25.05600 25.05600 -2104 2 0.00 -1 3.00000 91.87200 25.05600 33.40800 -2105 2 0.00 -1 3.00000 91.87200 33.40800 41.76000 -2106 2 0.00 -1 3.00000 100.22400 33.40800 50.11200 -2107 2 0.00 -1 3.00000 91.87200 33.40800 58.46400 -2108 2 0.00 -1 3.00000 91.87200 25.05600 66.81600 -2109 2 0.00 -1 3.00000 100.22400 25.05600 75.16800 -2110 2 0.00 -1 3.00000 91.87200 25.05600 83.52000 -2111 2 0.00 -1 3.00000 91.87200 33.40800 91.87200 -2112 2 0.00 -1 3.00000 100.22400 33.40800 100.22400 -2113 2 0.00 -1 3.00000 91.87200 50.11200 8.35200 -2114 2 0.00 -1 3.00000 100.22400 50.11200 16.70400 -2115 2 0.00 -1 3.00000 100.22400 41.76000 25.05600 -2116 2 0.00 -1 3.00000 100.22400 50.11200 33.40800 -2117 2 0.00 -1 3.00000 100.22400 41.76000 41.76000 -2118 2 0.00 -1 3.00000 91.87200 41.76000 50.11200 -2119 2 0.00 -1 3.00000 100.22400 41.76000 58.46400 -2120 2 0.00 -1 3.00000 100.22400 50.11200 66.81600 -2121 2 0.00 -1 3.00000 100.22400 41.76000 75.16800 -2122 2 0.00 -1 3.00000 100.22400 50.11200 83.52000 -2123 2 0.00 -1 3.00000 100.22400 41.76000 91.87200 -2124 2 0.00 -1 3.00000 100.22400 50.11200 100.22400 -2125 2 0.00 -1 3.00000 100.22400 58.46400 8.35200 -2126 2 0.00 -1 3.00000 91.87200 58.46400 16.70400 -2127 2 0.00 -1 3.00000 100.22400 58.46400 25.05600 -2128 2 0.00 -1 3.00000 91.87200 58.46400 33.40800 -2129 2 0.00 -1 3.00000 91.87200 66.81600 41.76000 -2130 2 0.00 -1 3.00000 91.87200 58.46400 50.11200 -2131 2 0.00 -1 3.00000 100.22400 58.46400 58.46400 -2132 2 0.00 -1 3.00000 91.87200 58.46400 66.81600 -2133 2 0.00 -1 3.00000 91.87200 66.81600 75.16800 -2134 2 0.00 -1 3.00000 100.22400 66.81600 83.52000 -2135 2 0.00 -1 3.00000 91.87200 66.81600 91.87200 -2136 2 0.00 -1 3.00000 91.87200 58.46400 100.22400 -2137 2 0.00 -1 3.00000 91.87200 83.52000 8.35200 -2138 2 0.00 -1 3.00000 91.87200 75.16800 16.70400 -2139 2 0.00 -1 3.00000 100.22400 75.16800 25.05600 -2140 2 0.00 -1 3.00000 100.22400 83.52000 33.40800 -2141 2 0.00 -1 3.00000 91.87200 83.52000 41.76000 -2142 2 0.00 -1 3.00000 91.87200 75.16800 50.11200 -2143 2 0.00 -1 3.00000 100.22400 75.16800 58.46400 -2144 2 0.00 -1 3.00000 100.22400 83.52000 66.81600 -2145 2 0.00 -1 3.00000 100.22400 75.16800 75.16800 -2146 2 0.00 -1 3.00000 91.87200 75.16800 83.52000 -2147 2 0.00 -1 3.00000 100.22400 75.16800 91.87200 -2148 2 0.00 -1 3.00000 91.87200 75.16800 100.22400 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8.35200 33.40800 -2169 2 0.00 1 0.70000 8.35200 8.35200 41.76000 -2170 2 0.00 1 0.70000 16.70400 16.70400 41.76000 -2171 2 0.00 1 0.70000 8.35200 16.70400 50.11200 -2172 2 0.00 1 0.70000 16.70400 8.35200 50.11200 -2173 2 0.00 1 0.70000 8.35200 8.35200 58.46400 -2174 2 0.00 1 0.70000 16.70400 16.70400 58.46400 -2175 2 0.00 1 0.70000 8.35200 16.70400 66.81600 -2176 2 0.00 1 0.70000 16.70400 8.35200 66.81600 -2177 2 0.00 1 0.70000 8.35200 8.35200 75.16800 -2178 2 0.00 1 0.70000 16.70400 16.70400 75.16800 -2179 2 0.00 1 0.70000 8.35200 16.70400 83.52000 -2180 2 0.00 1 0.70000 16.70400 8.35200 83.52000 -2181 2 0.00 1 0.70000 8.35200 8.35200 91.87200 -2182 2 0.00 1 0.70000 16.70400 16.70400 91.87200 -2183 2 0.00 1 0.70000 8.35200 16.70400 100.22400 -2184 2 0.00 1 0.70000 16.70400 8.35200 100.22400 -2185 2 0.00 1 0.70000 8.35200 25.05600 8.35200 -2186 2 0.00 1 0.70000 16.70400 33.40800 8.35200 -2187 2 0.00 1 0.70000 8.35200 33.40800 16.70400 -2188 2 0.00 1 0.70000 16.70400 25.05600 16.70400 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1 3.00000 75.16800 16.70400 41.76000 +3318 2 0.00 1 3.00000 75.16800 8.35200 50.11200 +3319 2 0.00 1 3.00000 83.52000 8.35200 58.46400 +3320 2 0.00 1 3.00000 83.52000 16.70400 66.81600 +3321 2 0.00 1 3.00000 83.52000 8.35200 75.16800 +3322 2 0.00 1 3.00000 83.52000 16.70400 83.52000 +3323 2 0.00 1 3.00000 75.16800 16.70400 91.87200 +3324 2 0.00 1 3.00000 83.52000 16.70400 100.22400 +3325 2 0.00 1 3.00000 83.52000 25.05600 8.35200 +3326 2 0.00 1 3.00000 75.16800 25.05600 16.70400 +3327 2 0.00 1 3.00000 75.16800 33.40800 25.05600 +3328 2 0.00 1 3.00000 75.16800 25.05600 33.40800 +3329 2 0.00 1 3.00000 83.52000 25.05600 41.76000 +3330 2 0.00 1 3.00000 75.16800 25.05600 50.11200 +3331 2 0.00 1 3.00000 83.52000 25.05600 58.46400 +3332 2 0.00 1 3.00000 75.16800 25.05600 66.81600 +3333 2 0.00 1 3.00000 75.16800 33.40800 75.16800 +3334 2 0.00 1 3.00000 83.52000 33.40800 83.52000 +3335 2 0.00 1 3.00000 75.16800 33.40800 91.87200 +3336 2 0.00 1 3.00000 75.16800 25.05600 100.22400 +3337 2 0.00 1 3.00000 75.16800 50.11200 8.35200 +3338 2 0.00 1 3.00000 75.16800 41.76000 16.70400 +3339 2 0.00 1 3.00000 83.52000 41.76000 25.05600 +3340 2 0.00 1 3.00000 83.52000 50.11200 33.40800 +3341 2 0.00 1 3.00000 75.16800 50.11200 41.76000 +3342 2 0.00 1 3.00000 83.52000 50.11200 50.11200 +3343 2 0.00 1 3.00000 75.16800 50.11200 58.46400 +3344 2 0.00 1 3.00000 75.16800 41.76000 66.81600 +3345 2 0.00 1 3.00000 75.16800 50.11200 75.16800 +3346 2 0.00 1 3.00000 83.52000 50.11200 83.52000 +3347 2 0.00 1 3.00000 83.52000 41.76000 91.87200 +3348 2 0.00 1 3.00000 83.52000 50.11200 100.22400 +3349 2 0.00 1 3.00000 83.52000 58.46400 8.35200 +3350 2 0.00 1 3.00000 75.16800 58.46400 16.70400 +3351 2 0.00 1 3.00000 75.16800 66.81600 25.05600 +3352 2 0.00 1 3.00000 83.52000 66.81600 33.40800 +3353 2 0.00 1 3.00000 75.16800 66.81600 41.76000 +3354 2 0.00 1 3.00000 75.16800 58.46400 50.11200 +3355 2 0.00 1 3.00000 83.52000 58.46400 58.46400 +3356 2 0.00 1 3.00000 83.52000 66.81600 66.81600 +3357 2 0.00 1 3.00000 75.16800 66.81600 75.16800 +3358 2 0.00 1 3.00000 75.16800 58.46400 83.52000 +3359 2 0.00 1 3.00000 75.16800 66.81600 91.87200 +3360 2 0.00 1 3.00000 75.16800 58.46400 100.22400 +3361 2 0.00 1 3.00000 75.16800 83.52000 8.35200 +3362 2 0.00 1 3.00000 75.16800 75.16800 16.70400 +3363 2 0.00 1 3.00000 75.16800 83.52000 25.05600 +3364 2 0.00 1 3.00000 75.16800 75.16800 33.40800 +3365 2 0.00 1 3.00000 83.52000 75.16800 41.76000 +3366 2 0.00 1 3.00000 75.16800 75.16800 50.11200 +3367 2 0.00 1 3.00000 83.52000 75.16800 58.46400 +3368 2 0.00 1 3.00000 75.16800 75.16800 66.81600 +3369 2 0.00 1 3.00000 83.52000 75.16800 75.16800 +3370 2 0.00 1 3.00000 83.52000 83.52000 83.52000 +3371 2 0.00 1 3.00000 83.52000 75.16800 91.87200 +3372 2 0.00 1 3.00000 83.52000 83.52000 100.22400 +3373 2 0.00 1 3.00000 75.16800 100.22400 8.35200 +3374 2 0.00 1 3.00000 75.16800 91.87200 16.70400 +3375 2 0.00 1 3.00000 75.16800 100.22400 25.05600 +3376 2 0.00 1 3.00000 75.16800 91.87200 33.40800 +3377 2 0.00 1 3.00000 75.16800 100.22400 41.76000 +3378 2 0.00 1 3.00000 75.16800 91.87200 50.11200 +3379 2 0.00 1 3.00000 83.52000 91.87200 58.46400 +3380 2 0.00 1 3.00000 83.52000 100.22400 66.81600 +3381 2 0.00 1 3.00000 75.16800 100.22400 75.16800 +3382 2 0.00 1 3.00000 75.16800 91.87200 83.52000 +3383 2 0.00 1 3.00000 83.52000 91.87200 91.87200 +3384 2 0.00 1 3.00000 75.16800 91.87200 100.22400 +3385 2 0.00 1 3.00000 91.87200 16.70400 8.35200 +3386 2 0.00 1 3.00000 91.87200 8.35200 16.70400 +3387 2 0.00 1 3.00000 91.87200 16.70400 25.05600 +3388 2 0.00 1 3.00000 91.87200 8.35200 33.40800 +3389 2 0.00 1 3.00000 100.22400 8.35200 41.76000 +3390 2 0.00 1 3.00000 100.22400 16.70400 50.11200 +3391 2 0.00 1 3.00000 91.87200 16.70400 58.46400 +3392 2 0.00 1 3.00000 91.87200 8.35200 66.81600 +3393 2 0.00 1 3.00000 91.87200 16.70400 75.16800 +3394 2 0.00 1 3.00000 91.87200 8.35200 83.52000 +3395 2 0.00 1 3.00000 91.87200 16.70400 91.87200 +3396 2 0.00 1 3.00000 91.87200 8.35200 100.22400 +3397 2 0.00 1 3.00000 91.87200 33.40800 8.35200 +3398 2 0.00 1 3.00000 100.22400 33.40800 16.70400 +3399 2 0.00 1 3.00000 91.87200 33.40800 25.05600 +3400 2 0.00 1 3.00000 100.22400 33.40800 33.40800 +3401 2 0.00 1 3.00000 100.22400 25.05600 41.76000 +3402 2 0.00 1 3.00000 91.87200 25.05600 50.11200 +3403 2 0.00 1 3.00000 100.22400 25.05600 58.46400 +3404 2 0.00 1 3.00000 100.22400 33.40800 66.81600 +3405 2 0.00 1 3.00000 91.87200 33.40800 75.16800 +3406 2 0.00 1 3.00000 100.22400 33.40800 83.52000 +3407 2 0.00 1 3.00000 100.22400 25.05600 91.87200 +3408 2 0.00 1 3.00000 91.87200 25.05600 100.22400 +3409 2 0.00 1 3.00000 100.22400 41.76000 8.35200 +3410 2 0.00 1 3.00000 91.87200 41.76000 16.70400 +3411 2 0.00 1 3.00000 91.87200 50.11200 25.05600 +3412 2 0.00 1 3.00000 91.87200 41.76000 33.40800 +3413 2 0.00 1 3.00000 91.87200 50.11200 41.76000 +3414 2 0.00 1 3.00000 100.22400 50.11200 50.11200 +3415 2 0.00 1 3.00000 91.87200 50.11200 58.46400 +3416 2 0.00 1 3.00000 91.87200 41.76000 66.81600 +3417 2 0.00 1 3.00000 91.87200 50.11200 75.16800 +3418 2 0.00 1 3.00000 91.87200 41.76000 83.52000 +3419 2 0.00 1 3.00000 91.87200 50.11200 91.87200 +3420 2 0.00 1 3.00000 91.87200 41.76000 100.22400 +3421 2 0.00 1 3.00000 91.87200 66.81600 8.35200 +3422 2 0.00 1 3.00000 100.22400 66.81600 16.70400 +3423 2 0.00 1 3.00000 91.87200 66.81600 25.05600 +3424 2 0.00 1 3.00000 100.22400 66.81600 33.40800 +3425 2 0.00 1 3.00000 100.22400 58.46400 41.76000 +3426 2 0.00 1 3.00000 100.22400 66.81600 50.11200 +3427 2 0.00 1 3.00000 91.87200 66.81600 58.46400 +3428 2 0.00 1 3.00000 100.22400 66.81600 66.81600 +3429 2 0.00 1 3.00000 100.22400 58.46400 75.16800 +3430 2 0.00 1 3.00000 91.87200 58.46400 83.52000 +3431 2 0.00 1 3.00000 100.22400 58.46400 91.87200 +3432 2 0.00 1 3.00000 100.22400 66.81600 100.22400 +3433 2 0.00 1 3.00000 100.22400 75.16800 8.35200 +3434 2 0.00 1 3.00000 100.22400 83.52000 16.70400 +3435 2 0.00 1 3.00000 91.87200 83.52000 25.05600 +3436 2 0.00 1 3.00000 91.87200 75.16800 33.40800 +3437 2 0.00 1 3.00000 100.22400 75.16800 41.76000 +3438 2 0.00 1 3.00000 100.22400 83.52000 50.11200 +3439 2 0.00 1 3.00000 91.87200 83.52000 58.46400 +3440 2 0.00 1 3.00000 91.87200 75.16800 66.81600 +3441 2 0.00 1 3.00000 91.87200 83.52000 75.16800 +3442 2 0.00 1 3.00000 100.22400 83.52000 83.52000 +3443 2 0.00 1 3.00000 91.87200 83.52000 91.87200 +3444 2 0.00 1 3.00000 100.22400 83.52000 100.22400 +3445 2 0.00 1 3.00000 91.87200 100.22400 8.35200 +3446 2 0.00 1 3.00000 100.22400 100.22400 16.70400 +3447 2 0.00 1 3.00000 100.22400 91.87200 25.05600 +3448 2 0.00 1 3.00000 100.22400 100.22400 33.40800 +3449 2 0.00 1 3.00000 91.87200 100.22400 41.76000 +3450 2 0.00 1 3.00000 91.87200 91.87200 50.11200 +3451 2 0.00 1 3.00000 91.87200 100.22400 58.46400 +3452 2 0.00 1 3.00000 91.87200 91.87200 66.81600 +3453 2 0.00 1 3.00000 91.87200 100.22400 75.16800 +3454 2 0.00 1 3.00000 100.22400 100.22400 83.52000 +3455 2 0.00 1 3.00000 91.87200 100.22400 91.87200 +3456 2 0.00 1 3.00000 100.22400 100.22400 100.22400 diff --git a/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs b/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs index 76ecae7b44..2b4094af75 100644 --- a/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs +++ b/examples/PACKAGES/entropy/Na_MendelevM_2014.eam.fs @@ -1,6006 +1,6006 @@ -Source: M.I. Mendelev, unpublished -Contact information: mendelev@ameslab.gov -Tuesday, Sep 2, 2014 The potential was taken from v1_4_bcc (in C:\SIMULATION.MD\Na\Results\v1_4) -1 Na -10000 1.00000000000000E-0002 10000 9.20000000000000E-0004 9.20000000000000E+0000 -11 2.29897700000000E+0001 4.22786798098572E+0000 bcc -0 -1.00000000000000E-0001 -1.41421356237310E-0001 -1.73205080756888E-0001 -2.00000000000000E-0001 --2.23606797749979E-0001 -2.44948974278318E-0001 -2.64575131106459E-0001 -2.82842712474619E-0001 -3.00000000000000E-0001 --3.16227766016838E-0001 -3.31662479035540E-0001 -3.46410161513775E-0001 -3.60555127546399E-0001 -3.74165738677394E-0001 --3.87298334620742E-0001 -4.00000000000000E-0001 -4.12310562561766E-0001 -4.24264068711929E-0001 -4.35889894354067E-0001 --4.47213595499958E-0001 -4.58257569495584E-0001 -4.69041575982343E-0001 -4.79583152331272E-0001 -4.89897948556636E-0001 --5.00000000000000E-0001 -5.09901951359279E-0001 -5.19615242270663E-0001 -5.29150262212918E-0001 -5.38516480713450E-0001 --5.47722557505166E-0001 -5.56776436283002E-0001 -5.65685424949238E-0001 -5.74456264653803E-0001 -5.83095189484530E-0001 --5.91607978309962E-0001 -6.00000000000000E-0001 -6.08276253029822E-0001 -6.16441400296898E-0001 -6.24499799839840E-0001 --6.32455532033676E-0001 -6.40312423743285E-0001 -6.48074069840786E-0001 -6.55743852430200E-0001 -6.63324958071080E-0001 --6.70820393249937E-0001 -6.78232998312527E-0001 -6.85565460040104E-0001 -6.92820323027551E-0001 -7.00000000000000E-0001 --7.07106781186548E-0001 -7.14142842854285E-0001 -7.21110255092798E-0001 -7.28010988928052E-0001 -7.34846922834953E-0001 --7.41619848709566E-0001 -7.48331477354788E-0001 -7.54983443527075E-0001 -7.61577310586391E-0001 -7.68114574786861E-0001 --7.74596669241483E-0001 -7.81024967590665E-0001 -7.87400787401181E-0001 -7.93725393319377E-0001 -8.00000000000000E-0001 --8.06225774829855E-0001 -8.12403840463596E-0001 -8.18535277187245E-0001 -8.24621125123532E-0001 -8.30662386291807E-0001 --8.36660026534076E-0001 -8.42614977317636E-0001 -8.48528137423857E-0001 -8.54400374531753E-0001 -8.60232526704263E-0001 --8.66025403784439E-0001 -8.71779788708135E-0001 -8.77496438739212E-0001 -8.83176086632785E-0001 -8.88819441731559E-0001 --8.94427190999916E-0001 -9.00000000000000E-0001 -9.05538513813742E-0001 -9.11043357914430E-0001 -9.16515138991168E-0001 --9.21954445729289E-0001 -9.27361849549570E-0001 -9.32737905308881E-0001 -9.38083151964686E-0001 -9.43398113205660E-0001 --9.48683298050514E-0001 -9.53939201416946E-0001 -9.59166304662544E-0001 -9.64365076099296E-0001 -9.69535971483266E-0001 --9.74679434480896E-0001 -9.79795897113271E-0001 -9.84885780179610E-0001 -9.89949493661167E-0001 -9.94987437106620E-0001 --1.00000000000000E+0000 -1.00498756211209E+0000 -1.00995049383621E+0000 -1.01488915650922E+0000 -1.01980390271856E+0000 --1.02469507659596E+0000 -1.02956301409870E+0000 -1.03440804327886E+0000 -1.03923048454133E+0000 -1.04403065089106E+0000 --1.04880884817015E+0000 -1.05356537528527E+0000 -1.05830052442584E+0000 -1.06301458127346E+0000 -1.06770782520313E+0000 --1.07238052947636E+0000 -1.07703296142690E+0000 -1.08166538263920E+0000 -1.08627804912002E+0000 -1.09087121146357E+0000 --1.09544511501033E+0000 -1.10000000006718E+0000 -1.10453610279366E+0000 -1.10905365608280E+0000 -1.11355288976496E+0000 --1.11803403073954E+0000 -1.12249730310191E+0000 -1.12694292826589E+0000 -1.13137112508183E+0000 -1.13578210995057E+0000 --1.14017609693349E+0000 -1.14455329785864E+0000 -1.14891392242332E+0000 -1.15325817829318E+0000 -1.15758627119788E+0000 --1.16189840502365E+0000 -1.16619478190269E+0000 -1.17047560229968E+0000 -1.17474106509540E+0000 -1.17899136766766E+0000 --1.18322670596960E+0000 -1.18744727460551E+0000 -1.19165326690416E+0000 -1.19584487498991E+0000 -1.20002228985149E+0000 --1.20418570140872E+0000 -1.20833529857707E+0000 -1.21247126933035E+0000 -1.21659380076137E+0000 -1.22070307914081E+0000 --1.22479928997433E+0000 -1.22888261805798E+0000 -1.23295324753184E+0000 -1.23701136193229E+0000 -1.24105714424253E+0000 --1.24509077694175E+0000 -1.24911244205286E+0000 -1.25312232118880E+0000 -1.25712059559759E+0000 -1.26110744620603E+0000 --1.26508305366220E+0000 -1.26904759837680E+0000 -1.27300126056326E+0000 -1.27694422027680E+0000 -1.28087665745239E+0000 --1.28479875194166E+0000 -1.28871068354884E+0000 -1.29261263206567E+0000 -1.29650477730545E+0000 -1.30038729913608E+0000 --1.30426037751232E+0000 -1.30812419250714E+0000 -1.31197892434224E+0000 -1.31582475341782E+0000 -1.31966186034151E+0000 --1.32349042595665E+0000 -1.32731063136972E+0000 -1.33112265797719E+0000 -1.33492668749159E+0000 -1.33872290196698E+0000 --1.34251148382379E+0000 -1.34629261579811E+0000 -1.35006648014203E+0000 -1.35383325782324E+0000 -1.35759312847270E+0000 --1.36134627040651E+0000 -1.36509286064725E+0000 -1.36883307494489E+0000 -1.37256708779708E+0000 -1.37629507246906E+0000 --1.38001720101302E+0000 -1.38373364428704E+0000 -1.38744457197359E+0000 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Mendelev, unpublished +Contact information: mendelev@ameslab.gov +Tuesday, Sep 2, 2014 The potential was taken from v1_4_bcc (in C:\SIMULATION.MD\Na\Results\v1_4) +1 Na +10000 1.00000000000000E-0002 10000 9.20000000000000E-0004 9.20000000000000E+0000 +11 2.29897700000000E+0001 4.22786798098572E+0000 bcc +0 -1.00000000000000E-0001 -1.41421356237310E-0001 -1.73205080756888E-0001 -2.00000000000000E-0001 +-2.23606797749979E-0001 -2.44948974278318E-0001 -2.64575131106459E-0001 -2.82842712474619E-0001 -3.00000000000000E-0001 +-3.16227766016838E-0001 -3.31662479035540E-0001 -3.46410161513775E-0001 -3.60555127546399E-0001 -3.74165738677394E-0001 +-3.87298334620742E-0001 -4.00000000000000E-0001 -4.12310562561766E-0001 -4.24264068711929E-0001 -4.35889894354067E-0001 +-4.47213595499958E-0001 -4.58257569495584E-0001 -4.69041575982343E-0001 -4.79583152331272E-0001 -4.89897948556636E-0001 +-5.00000000000000E-0001 -5.09901951359279E-0001 -5.19615242270663E-0001 -5.29150262212918E-0001 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a/examples/PACKAGES/interlayer/lebedeva/2particles.in +++ b/examples/PACKAGES/interlayer/lebedeva/2particles.in @@ -1,63 +1,63 @@ -# After running LAMMPS with this input script a number of dump files is created. -# To extract the data from there I used grep script: -# grep '^2 ' *cfg > LammpsResult.dat -# After that after removing some text from LammpsResult.dat, -# the data can be viewed by lebedeva00.plot -# -# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland -# Email: softquake@gmail.com - - -# ---------- Start simulation --------------------- -clear -units metal -dimension 3 -boundary f f f -atom_style atomic - -# ========================== Create Atomistic Structure =========================== - -region whole block 0 20 0 20 0 10 -create_box 2 whole - -read_data 2particles.dat add append - -region graphite block INF INF INF INF 0 10 units box -group graphite type 1 2 -group graphene1 type 1 -group graphene2 type 2 - -pair_style hybrid/overlay lebedeva/z 20 -pair_coeff * * none -pair_coeff 1 2 lebedeva/z CC.Lebedeva C C - -mass 1 12.01 # Carbon -mass 2 12.01 # Carbon - -neighbor 0.3 bin -neigh_modify delay 1 check yes - -compute peratom all pe/atom - -dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz -dump_modify 1 pad 3 - -thermo 10 -thermo_style custom step pe press temp -thermo_modify lost ignore - -label STEP_LOOP - -variable MYSTEP loop 0 400 pad # in degrees -variable DELTA_STEP equal 0.05 - -displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0 - -run 1 - -next MYSTEP -jump SELF STEP_LOOP - -print "all done" - - +# After running LAMMPS with this input script a number of dump files is created. +# To extract the data from there I used grep script: +# grep '^2 ' *cfg > LammpsResult.dat +# After that after removing some text from LammpsResult.dat, +# the data can be viewed by lebedeva00.plot +# +# Author: Zbigniew Koziol, National Center for Nuclear Research, Poland +# Email: softquake@gmail.com + + +# ---------- Start simulation --------------------- +clear +units metal +dimension 3 +boundary f f f +atom_style atomic + +# ========================== Create Atomistic Structure =========================== + +region whole block 0 20 0 20 0 10 +create_box 2 whole + +read_data 2particles.dat add append + +region graphite block INF INF INF INF 0 10 units box +group graphite type 1 2 +group graphene1 type 1 +group graphene2 type 2 + +pair_style hybrid/overlay lebedeva/z 20 +pair_coeff * * none +pair_coeff 1 2 lebedeva/z CC.Lebedeva C C + +mass 1 12.01 # Carbon +mass 2 12.01 # Carbon + +neighbor 0.3 bin +neigh_modify delay 1 check yes + +compute peratom all pe/atom + +dump 1 all custom 1 dump_lebedeva_*.cfg id x y z c_peratom fx fy fz +dump_modify 1 pad 3 + +thermo 10 +thermo_style custom step pe press temp +thermo_modify lost ignore + +label STEP_LOOP + +variable MYSTEP loop 0 400 pad # in degrees +variable DELTA_STEP equal 0.05 + +displace_atoms graphene2 move ${DELTA_STEP} ${DELTA_STEP} 0 + +run 1 + +next MYSTEP +jump SELF STEP_LOOP + +print "all done" + + diff --git a/examples/PACKAGES/machdyn/funnel_flow/boundary.stl b/examples/PACKAGES/machdyn/funnel_flow/boundary.stl index 6c3921a82c..b0b1efd03f 100644 --- a/examples/PACKAGES/machdyn/funnel_flow/boundary.stl +++ b/examples/PACKAGES/machdyn/funnel_flow/boundary.stl @@ -1,66306 +1,66306 @@ -solid Georgs Murmelbahn - facet normal 0.97540827284 -0.1710498719 -0.1389987144 - outer loop - vertex -1.410104E+01 5.1169753E+00 5.2342388E-04 - vertex -1.499841E+01 2.1865206E-04 -7.371949E-05 - vertex -1.546703E+01 1.2308852E+00 -4.803006E+00 - endloop - endfacet - facet normal -0.9838960828 -0.1770521446 0.02451604144 - outer loop - vertex 1.4773485E+01 5.7567939E-01 -4.965230E+00 - vertex 1.5000771E+01 1.5329637E-04 -4.200466E-09 - vertex 1.4060464E+01 5.2256358E+00 7.3727574E-04 - endloop - endfacet - facet normal -0.9832167034 -0.1821107288 0.0109816468 - outer loop - vertex 1.4006182E+01 8.5369910E+01 -5.920056E-04 - 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endloop + endfacet + facet normal -5.479112E-16 -1.0 -6.616156E-15 + outer loop + vertex -1.409539E+01 2.0000000E+02 1.0486970E+02 + vertex -1.149067E+01 2.0000000E+02 1.0035819E+02 + vertex -9.834847E+00 2.0000000E+02 1.0451686E+02 + endloop + endfacet + facet normal 1.5251131E-14 -1.0 2.6891859E-15 + outer loop + vertex -1.500000E+01 2.0000000E+02 1.1000000E+02 + vertex -1.409539E+01 2.0000000E+02 1.0486970E+02 + vertex -1.093240E+01 2.0000000E+02 1.0806929E+02 + endloop + endfacet +endsolid diff --git a/examples/PACKAGES/meam_spline/TiO.meam.spline b/examples/PACKAGES/meam_spline/TiO.meam.spline index ed2a67a962..78db9aeabc 100644 --- a/examples/PACKAGES/meam_spline/TiO.meam.spline +++ b/examples/PACKAGES/meam_spline/TiO.meam.spline @@ -1,130 +1,130 @@ -# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle -meam/spline 2 Ti O -spline3eq -13 --20 0 -1.742692837 3.744277175966 99.4865081627958 -2.05580176725 0.910839730906 10.8702523265355 -2.3689106975 0.388045896634 -1.55322418749562 -2.68201962775 -0.018840906533 2.43630041329215 -2.995128558 -0.248098929639 2.67912713976835 -3.30823748825 -0.264489550297 -0.125056384603077 -3.6213464185 -0.227196189283 1.10662555360438 -3.93445534875 -0.129293090176 -0.592053676745914 -4.247564279 -0.059685366933 -0.470123414607672 -4.56067320925 -0.031100025561 -0.0380739973059663 -4.8737821395 -0.013847363202 -0.0711547960695406 -5.18689106975 -0.003203412728 -0.081768292420175 -5.5 0 -0.0571422964883619 -spline3eq -5 -0.155001355787331 0 -1.9 0.533321679606674 0 -2.8 0.456402081843862 -1.60311717015859 -3.7 -0.324281383502201 1.19940299483249 -4.6 -0.474029826906675 1.47909794595154 -5.5 0 -2.49521499855605 -spline3eq -13 -0 0 -1.742692837 0 0 -2.05580176725 0 0 -2.3689106975 0 0 -2.68201962775 0 0 -2.995128558 0 0 -3.30823748825 0 0 -3.6213464185 0 0 -3.93445534875 0 0 -4.247564279 0 0 -4.56067320925 0 0 -4.8737821395 0 0 -5.18689106975 0 0 -5.5 0 0 -spline3eq -11 --1 0 -2.055801767 1.7475279661 -525.869786904802 -2.2912215903 -5.8677963945 252.796316927755 -2.5266414136 -8.3376288737 71.7318388721015 -2.7620612369 -5.8398712842 -1.93587742753693 -2.9974810602 -3.1140648231 -39.2999192667503 -3.2329008835 -1.7257245065 14.3424136002004 -3.4683207068 -0.4428977017 -29.4925534559498 -3.7037405301 -0.1466643003 -3.18010534572236 -3.9391603534 -0.2095507945 3.33490838803603 -4.1745801767 -0.1442384563 3.71918691359508 -4.41 0 -9.66717019857564 -spline3eq -5 --61.9827585211652 0 -1.9 11.2293641315584 0 -2.8 -27.9976343076148 122.648031332411 -3.7 -8.32979773113248 -54.3340881766381 -4.6 -1.00863195297399 3.23150064581724 -5.5 0 -5.3514242228123 -spline3eq -4 -0.00776934946045395 0.105197706160344 --55.14233165 -0.29745568008 0.00152870603877451 --44.7409899033333 -0.15449458722 0.00038933722543571 --34.3396481566667 0.05098657168 0.00038124926922248 --23.93830641 0.57342694704 0.0156639264890892 -spline3eq -5 --0.00676745157022662 -0.0159520381982146 --23.9928 0.297607384684645 0 --15.9241175 0.216691597077105 -0.0024248755353942 --7.855435 0.0637598673719069 0.00306245895013358 -0.213247499999998 -0.00183450621970427 -0.00177588407633909 -8.28193 -0.111277018874367 0 -spline3eq -10 -2.77327511656661 0 -2.055801767 -0.1485215264 72.2010867146919 -2.31737934844444 1.6845304918 -47.2744689053404 -2.57895692988889 2.0113365977 -15.1859578405326 -2.84053451133333 1.1444092747 3.33978204841873 -3.10211209277778 0.2861606803 2.587867603808 -3.36368967422222 -0.3459281126 6.14070694084556 -3.62526725566667 -0.6257480601 3.7397696717154 -3.88684483711111 -0.6119510826 4.64749084871402 -4.14842241855556 -0.3112059651 2.83275746415936 -4.41 0 -15.0612086827734 -spline3eq -5 -12.3315547862781 0 -1.9 2.62105440156724 0 -2.8 10.2850803058354 -25.439802988016 -3.7 3.23933763743897 -7.20203673434025 -4.6 -5.79049355858613 39.5509978688682 -5.5 0 -41.221771373642 -spline3eq -8 -8.33642274810572 -60.4024574736564 --1 0.07651409193 -110.652321293778 --0.724509054371429 0.14155824541 44.8853405500508 --0.449018108742857 0.75788697341 -25.3065115342002 --0.173527163114286 0.63011570378 -2.48510144915082 -0.101963782514286 0.09049597305 2.68769386908235 -0.377454728142857 -0.35741586657 -1.01558570129633 -0.652945673771428 -0.65293217647 13.4224786001212 -0.9284366194 -6.00912190653 -452.752542694929 -spline3eq -5 -0.137191606537625 -1.55094230968985 --1 0.0513843442016519 0 --0.5 0.0179024412245673 -2.44986494990154 -0 -0.260650876879273 3.91774583656401 -0.5 -0.190163791764901 -4.84414871911743 -1 -0.763795416646599 0 -spline3eq -8 -0 0 --1 0 0 --0.724509054371429 0 0 --0.449018108742857 0 0 --0.173527163114286 0 0 -0.101963782514286 0 0 -0.377454728142857 0 0 -0.652945673771428 0 0 -0.9284366194 0 0 +# Ti-O cubic spline potential where O is in the dilute limit. DATE: 2016-06-05 CONTRIBUTOR: Pinchao Zhang, Dallas R. Trinkle +meam/spline 2 Ti O +spline3eq +13 +-20 0 +1.742692837 3.744277175966 99.4865081627958 +2.05580176725 0.910839730906 10.8702523265355 +2.3689106975 0.388045896634 -1.55322418749562 +2.68201962775 -0.018840906533 2.43630041329215 +2.995128558 -0.248098929639 2.67912713976835 +3.30823748825 -0.264489550297 -0.125056384603077 +3.6213464185 -0.227196189283 1.10662555360438 +3.93445534875 -0.129293090176 -0.592053676745914 +4.247564279 -0.059685366933 -0.470123414607672 +4.56067320925 -0.031100025561 -0.0380739973059663 +4.8737821395 -0.013847363202 -0.0711547960695406 +5.18689106975 -0.003203412728 -0.081768292420175 +5.5 0 -0.0571422964883619 +spline3eq +5 +0.155001355787331 0 +1.9 0.533321679606674 0 +2.8 0.456402081843862 -1.60311717015859 +3.7 -0.324281383502201 1.19940299483249 +4.6 -0.474029826906675 1.47909794595154 +5.5 0 -2.49521499855605 +spline3eq +13 +0 0 +1.742692837 0 0 +2.05580176725 0 0 +2.3689106975 0 0 +2.68201962775 0 0 +2.995128558 0 0 +3.30823748825 0 0 +3.6213464185 0 0 +3.93445534875 0 0 +4.247564279 0 0 +4.56067320925 0 0 +4.8737821395 0 0 +5.18689106975 0 0 +5.5 0 0 +spline3eq +11 +-1 0 +2.055801767 1.7475279661 -525.869786904802 +2.2912215903 -5.8677963945 252.796316927755 +2.5266414136 -8.3376288737 71.7318388721015 +2.7620612369 -5.8398712842 -1.93587742753693 +2.9974810602 -3.1140648231 -39.2999192667503 +3.2329008835 -1.7257245065 14.3424136002004 +3.4683207068 -0.4428977017 -29.4925534559498 +3.7037405301 -0.1466643003 -3.18010534572236 +3.9391603534 -0.2095507945 3.33490838803603 +4.1745801767 -0.1442384563 3.71918691359508 +4.41 0 -9.66717019857564 +spline3eq +5 +-61.9827585211652 0 +1.9 11.2293641315584 0 +2.8 -27.9976343076148 122.648031332411 +3.7 -8.32979773113248 -54.3340881766381 +4.6 -1.00863195297399 3.23150064581724 +5.5 0 -5.3514242228123 +spline3eq +4 +0.00776934946045395 0.105197706160344 +-55.14233165 -0.29745568008 0.00152870603877451 +-44.7409899033333 -0.15449458722 0.00038933722543571 +-34.3396481566667 0.05098657168 0.00038124926922248 +-23.93830641 0.57342694704 0.0156639264890892 +spline3eq +5 +-0.00676745157022662 -0.0159520381982146 +-23.9928 0.297607384684645 0 +-15.9241175 0.216691597077105 -0.0024248755353942 +-7.855435 0.0637598673719069 0.00306245895013358 +0.213247499999998 -0.00183450621970427 -0.00177588407633909 +8.28193 -0.111277018874367 0 +spline3eq +10 +2.77327511656661 0 +2.055801767 -0.1485215264 72.2010867146919 +2.31737934844444 1.6845304918 -47.2744689053404 +2.57895692988889 2.0113365977 -15.1859578405326 +2.84053451133333 1.1444092747 3.33978204841873 +3.10211209277778 0.2861606803 2.587867603808 +3.36368967422222 -0.3459281126 6.14070694084556 +3.62526725566667 -0.6257480601 3.7397696717154 +3.88684483711111 -0.6119510826 4.64749084871402 +4.14842241855556 -0.3112059651 2.83275746415936 +4.41 0 -15.0612086827734 +spline3eq +5 +12.3315547862781 0 +1.9 2.62105440156724 0 +2.8 10.2850803058354 -25.439802988016 +3.7 3.23933763743897 -7.20203673434025 +4.6 -5.79049355858613 39.5509978688682 +5.5 0 -41.221771373642 +spline3eq +8 +8.33642274810572 -60.4024574736564 +-1 0.07651409193 -110.652321293778 +-0.724509054371429 0.14155824541 44.8853405500508 +-0.449018108742857 0.75788697341 -25.3065115342002 +-0.173527163114286 0.63011570378 -2.48510144915082 +0.101963782514286 0.09049597305 2.68769386908235 +0.377454728142857 -0.35741586657 -1.01558570129633 +0.652945673771428 -0.65293217647 13.4224786001212 +0.9284366194 -6.00912190653 -452.752542694929 +spline3eq +5 +0.137191606537625 -1.55094230968985 +-1 0.0513843442016519 0 +-0.5 0.0179024412245673 -2.44986494990154 +0 -0.260650876879273 3.91774583656401 +0.5 -0.190163791764901 -4.84414871911743 +1 -0.763795416646599 0 +spline3eq +8 +0 0 +-1 0 0 +-0.724509054371429 0 0 +-0.449018108742857 0 0 +-0.173527163114286 0 0 +0.101963782514286 0 0 +0.377454728142857 0 0 +0.652945673771428 0 0 +0.9284366194 0 0 diff --git a/examples/PACKAGES/mop/in.compute_stress_mop b/examples/PACKAGES/mop/in.compute_stress_mop index 442596dcf1..00a522cc7a 100644 --- a/examples/PACKAGES/mop/in.compute_stress_mop +++ b/examples/PACKAGES/mop/in.compute_stress_mop @@ -1,40 +1,40 @@ -variable T equal 0.8 -variable p_solid equal 0.05 - -read_data data.mop - -pair_style lj/cut 2.5 -pair_coeff * * 1.0 1.0 -pair_coeff 1 2 0.5 1.0 -pair_coeff 2 2 0.0 0.0 -neigh_modify delay 0 - -group liquid type 1 -group solid type 2 -region bottom block INF INF INF INF INF 7.0 -group bottom region bottom -group solid_bottom intersect solid bottom -group solid_up subtract solid solid_bottom - -variable faSolid equal ${p_solid}*lx*ly/count(solid_up) -fix piston_up solid_up aveforce NULL NULL -${faSolid} -fix freeze_up solid_up setforce 0.0 0.0 NULL -fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 -fix nvesol solid nve -compute Tliq liquid temp -fix nvtliq liquid nvt temp $T $T 0.5 -fix_modify nvtliq temp Tliq - -thermo 1000 -thermo_modify flush yes temp Tliq - -fix fxbal all balance 1000 1.05 shift z 10 1.05 - -compute mopz0 all stress/mop z center kin conf -fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time - -compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf -fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector - -run 0 - +variable T equal 0.8 +variable p_solid equal 0.05 + +read_data data.mop + +pair_style lj/cut 2.5 +pair_coeff * * 1.0 1.0 +pair_coeff 1 2 0.5 1.0 +pair_coeff 2 2 0.0 0.0 +neigh_modify delay 0 + +group liquid type 1 +group solid type 2 +region bottom block INF INF INF INF INF 7.0 +group bottom region bottom +group solid_bottom intersect solid bottom +group solid_up subtract solid solid_bottom + +variable faSolid equal ${p_solid}*lx*ly/count(solid_up) +fix piston_up solid_up aveforce NULL NULL -${faSolid} +fix freeze_up solid_up setforce 0.0 0.0 NULL +fix freeze_bottom solid_bottom setforce 0.0 0.0 0.0 +fix nvesol solid nve +compute Tliq liquid temp +fix nvtliq liquid nvt temp $T $T 0.5 +fix_modify nvtliq temp Tliq + +thermo 1000 +thermo_modify flush yes temp Tliq + +fix fxbal all balance 1000 1.05 shift z 10 1.05 + +compute mopz0 all stress/mop z center kin conf +fix mopz0t all ave/time 1 1 1 c_mopz0[*] file mopz0.time + +compute moppz liquid stress/mop/profile z 0.0 0.1 kin conf +fix moppzt all ave/time 1 1 1 c_moppz[*] ave running overwrite file moppz.time mode vector + +run 0 + diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map index 88d282690c..c815b2b59a 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene.map @@ -1,66 +1,66 @@ -map file: styrene growth - -1 edgeIDs -30 equivalences -16 createIDs - -InitiatorIDs - -4 -13 - -EdgeIDs - -30 - -CreateIDs - -1 -2 -3 -4 -5 -6 -7 -8 -9 -10 -11 -12 -13 -14 -15 -16 - -Equivalences - -1 45 -2 46 -3 44 -4 43 -5 42 -6 41 -7 40 -8 39 -9 38 -10 37 -11 36 -12 35 -13 34 -14 33 -15 32 -16 31 -17 17 -18 18 -19 19 -20 20 -21 21 -22 22 -23 23 -24 24 -25 25 -26 26 -27 27 -28 28 -29 29 -30 30 +map file: styrene growth + +1 edgeIDs +30 equivalences +16 createIDs + +InitiatorIDs + +4 +13 + +EdgeIDs + +30 + +CreateIDs + +1 +2 +3 +4 +5 +6 +7 +8 +9 +10 +11 +12 +13 +14 +15 +16 + +Equivalences + +1 45 +2 46 +3 44 +4 43 +5 42 +6 41 +7 40 +8 39 +9 38 +10 37 +11 36 +12 35 +13 34 +14 33 +15 32 +16 31 +17 17 +18 18 +19 19 +20 20 +21 21 +22 22 +23 23 +24 24 +25 25 +26 26 +27 27 +28 28 +29 29 +30 30 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template index de0c2383bb..7269e3a269 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/grow_styrene_post.data_template @@ -1,456 +1,456 @@ -molecule template: end of chain plus polymerized styrene - -46 atoms -48 bonds -81 angles -121 dihedrals -35 impropers -1 fragments - -Fragments - -create_fit 34 44 - -Types - -1 1 -2 2 -3 1 -4 5 -5 1 -6 2 -7 1 -8 2 -9 1 -10 2 -11 1 -12 2 -13 2 -14 6 -15 2 -16 2 -17 1 -18 2 -19 1 -20 5 -21 1 -22 2 -23 1 -24 2 -25 1 -26 2 -27 1 -28 2 -29 2 -30 6 -31 1 -32 2 -33 1 -34 5 -35 1 -36 2 -37 1 -38 2 -39 1 -40 2 -41 1 -42 2 -43 2 -44 6 -45 2 -46 2 - -Charges - -1 -0.129000 -2 0.123700 -3 0.026600 -4 -0.018200 -5 -0.129000 -6 0.123700 -7 -0.173400 -8 0.140300 -9 -0.113400 -10 0.128800 -11 -0.173400 -12 0.140300 -13 0.051600 -14 -0.069600 -15 0.035400 -16 0.035400 -17 -0.129000 -18 0.123700 -19 0.026600 -20 -0.018200 -21 -0.129000 -22 0.123700 -23 -0.173400 -24 0.140300 -25 -0.113400 -26 0.128800 -27 -0.173400 -28 0.140300 -29 0.051600 -30 -0.069600 -31 -0.129000 -32 0.123700 -33 0.026600 -34 -0.018200 -35 -0.129000 -36 0.123700 -37 -0.173400 -38 0.140300 -39 -0.113400 -40 0.128800 -41 -0.173400 -42 0.140300 -43 0.051600 -44 -0.069600 -45 0.035400 -46 0.035400 - -Coords - -1 24.130699 1.043900 -1.309300 -2 25.062700 1.582900 -1.309300 -3 22.900700 1.753900 -1.309300 -4 22.900700 3.253900 -1.309300 -5 21.670700 1.043900 -1.309300 -6 20.738701 1.582900 -1.309300 -7 21.670700 -0.376100 -1.309300 -8 20.738701 -0.915100 -1.309300 -9 22.900700 -1.086100 -1.309300 -10 22.900700 -2.163100 -1.309300 -11 24.130699 -0.376100 -1.309300 -12 25.062700 -0.915100 -1.309300 -13 23.766701 3.658900 -0.952300 -14 21.622700 3.802900 -1.871300 -15 21.672701 4.544900 -1.970300 -16 20.979700 2.979900 -2.165300 -17 13.465800 0.682500 -1.658900 -18 14.397800 1.221500 -1.658900 -19 12.235800 1.392500 -1.658900 -20 12.235800 2.892500 -1.658900 -21 11.005800 0.682500 -1.658900 -22 10.073800 1.221500 -1.658900 -23 11.005800 -0.737500 -1.658900 -24 10.073800 -1.276500 -1.658900 -25 12.235800 -1.447500 -1.658900 -26 12.235800 -2.524500 -1.658900 -27 13.465800 -0.737500 -1.658900 -28 14.397800 -1.276500 -1.658900 -29 13.101800 3.297500 -1.301900 -30 10.957800 3.441500 -2.220900 -31 18.663500 0.855500 -1.372100 -32 19.595501 1.394500 -1.372100 -33 17.433500 1.565500 -1.372100 -34 17.433500 3.065500 -1.372100 -35 16.203501 0.855500 -1.372100 -36 15.271500 1.394500 -1.372100 -37 16.203501 -0.564500 -1.372100 -38 15.271500 -1.103500 -1.372100 -39 17.433500 -1.274500 -1.372100 -40 17.433500 -2.351500 -1.372100 -41 18.663500 -0.564500 -1.372100 -42 19.595501 -1.103500 -1.372100 -43 18.299500 3.470500 -1.015100 -44 16.155500 3.614500 -1.934100 -45 16.205500 4.356500 -2.033100 -46 15.512500 2.791500 -2.228100 - -Bonds - -1 1 1 2 -2 2 1 3 -3 2 1 11 -4 11 3 4 -5 2 3 5 -6 12 13 4 -7 13 4 14 -8 1 5 6 -9 2 5 7 -10 1 7 8 -11 2 7 9 -12 1 9 10 -13 2 9 11 -14 1 11 12 -15 10 15 14 -16 10 16 14 -17 9 14 34 -18 1 17 18 -19 2 17 19 -20 2 17 27 -21 7 19 20 -22 2 19 21 -23 8 29 20 -24 9 30 20 -25 9 44 20 -26 1 21 22 -27 2 21 23 -28 1 23 24 -29 2 23 25 -30 1 25 26 -31 2 25 27 -32 1 27 28 -33 1 31 32 -34 2 31 33 -35 2 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41 39 42 +20 1 15 14 16 4 +21 1 15 14 4 34 +22 1 16 14 4 34 +23 1 15 14 16 34 +24 1 19 20 29 30 +25 1 19 20 29 44 +26 1 19 20 30 44 +27 1 29 20 30 44 +28 1 33 34 43 14 +29 1 33 34 14 44 +30 1 43 34 14 44 +31 1 33 34 43 44 +32 1 45 44 34 20 +33 1 46 44 34 20 +34 1 45 44 46 20 +35 1 45 44 46 34 diff --git a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene index 8950cec614..6e34fd2a67 100644 --- a/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene +++ b/examples/PACKAGES/reaction/create_atoms_polystyrene/in.grow_styrene @@ -1,48 +1,48 @@ -# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -variable T equal 530 - -read_data trimer.data & - extra/bond/per/atom 5 & - extra/angle/per/atom 15 & - extra/dihedral/per/atom 15 & - extra/improper/per/atom 25 & - extra/special/per/atom 25 - -molecule mol1 grow_styrene_pre.data_template -molecule mol2 grow_styrene_post.data_template - -fix myrxns all bond/react stabilization yes statted_grp .03 & - react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map & - modify_create fit create_fit overlap 2.0 & - stabilize_steps 100 max_rxn 30 - -fix 1 statted_grp_REACT nvt temp $T $T 100 - -fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 - -thermo_style custom step temp press density f_myrxns[1] - -thermo 100 - -run 8000 - -# write_data final.data nofix +# use bond/react 'create atoms' feature to add 30 new styrene monomers to chain + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +variable T equal 530 + +read_data trimer.data & + extra/bond/per/atom 5 & + extra/angle/per/atom 15 & + extra/dihedral/per/atom 15 & + extra/improper/per/atom 25 & + extra/special/per/atom 25 + +molecule mol1 grow_styrene_pre.data_template +molecule mol2 grow_styrene_post.data_template + +fix myrxns all bond/react stabilization yes statted_grp .03 & + react rxn1 all 1 0 3.0 mol1 mol2 grow_styrene.map & + modify_create fit create_fit overlap 2.0 & + stabilize_steps 100 max_rxn 30 + +fix 1 statted_grp_REACT nvt temp $T $T 100 + +fix 4 bond_react_MASTER_group temp/rescale 1 $T $T 1 1 + +thermo_style custom step temp press density f_myrxns[1] + +thermo 100 + +run 8000 + +# write_data final.data nofix diff --git a/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy index 3af058baf7..92d2e0daff 100644 --- a/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy +++ b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy @@ -1,6006 +1,6006 @@ -Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 -6.266613797925552e-02 - 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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a/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy +++ b/examples/SPIN/test_problems/validation_nvt/Fe_Mishin2006.eam.alloy @@ -1,15009 +1,15009 @@ -comment 1 -comment 2 -Converted by Ganga P Purja Pun using C++ code on Mon Nov 3 10:48:17 2014 -1 Fe -5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00 -26 5.584700000000000e+01 2.855300000000000e+00 BCC - 0.000000000000000e+00 - -2.338738741480766e-02 - -4.628214468925276e-02 - -6.912258036387915e-02 - -9.175603963501618e-02 - -1.141497214000000e-01 - -1.363388222824136e-01 - -1.583226111166723e-01 - -1.800965752913192e-01 - -2.016645989796093e-01 - -2.230289901000000e-01 - -2.441907391820846e-01 - -2.651515164004249e-01 - -2.859130554412839e-01 - -3.064769176965011e-01 - -3.268446844000000e-01 - -3.470179531091855e-01 - -3.669982968636285e-01 - -3.867872784635140e-01 - -4.063864535839295e-01 - -4.257973671999999e-01 - -4.450215551034667e-01 - -4.640605423684923e-01 - -4.829158454463851e-01 - 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-5.303766739728543e-09 + -2.863504097386866e-09 + -1.380623394721897e-09 + -5.650641971230870e-10 + -1.790372475752245e-10 + -3.511990521548007e-11 + -8.192061809269277e-13 + 0.000000000000000e+00 diff --git a/examples/SPIN/vmd/vmd_nano.vmd b/examples/SPIN/vmd/vmd_nano.vmd index f9e3454270..95b5217882 100644 --- a/examples/SPIN/vmd/vmd_nano.vmd +++ b/examples/SPIN/vmd/vmd_nano.vmd @@ -1,79 +1,79 @@ -proc vmd_draw_arrow {mol start end} { - set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] - graphics $mol cylinder $start $middle radius 0.05 - graphics $mol cone $middle $end radius 0.01 color 3 -} - -proc vmd_draw_vector {args} { - set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} - # defaults - set scale 2.0 - set res 50 - set radius 0.1 - set filled yes - - if {[llength $args] < 3} { - error "wrong # args: should be $usage" - } - set mol [lindex $args 0] - set center [lindex $args 1] - set vector [lindex $args 2] - if {[llength $center] != 3 || [llength $vector] != 3} { - error "wrong type of args: should be $usage" - } - - foreach {flag value} [lrange $args 3 end] { - switch -glob $flag { - scale {set scale $value} - res* {set res $value} - rad* {set radius $value} - fill* {set filled $value} - default {error "unknown option '$flag': should be $usage" } - } - } - - set vechalf [vecscale [expr $scale * 0.5] $vector] - return [list \ - [graphics $mol color yellow]\ - [graphics $mol cylinder [vecsub $center $vechalf]\ - [vecadd $center [vecscale 0.7 $vechalf]] \ - radius $radius resolution $res filled $filled] \ - [graphics $mol color orange]\ - [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ - [vecadd $center $vechalf] radius [expr $radius * 2.5] \ - resolution $res]] -} - -proc vmd_draw_spin {args} { - global molid - graphics $molid delete all - set frame [molinfo $molid get frame] - set natoms [molinfo $molid get numatoms] - for {set i 0} {$i < $natoms} {incr i} { - set sel [atomselect top "index $i"] -# set sel [atomselect top "index 1200"] - set coords [lindex [$sel get {x y z}] $molid] - set velocities [lindex [$sel get {vx vy vz}] $molid] - draw vector $coords $velocities - set uvx [lindex [$sel get {vx}] $molid] - set uvy [lindex [$sel get {vy}] $molid] - set uvz [lindex [$sel get {vz}] $molid] - $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] - $sel set user $uvy - #draw vector $coords {0.0 uvy 0.0} - } - #pbc box -color 3 -} - -proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin - } - -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] -scale by 0.5 -animate style Loop -enable_trace - - - +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + + diff --git a/examples/mscg/control.in b/examples/mscg/control.in index f0f9ef1429..20e5f4334a 100644 --- a/examples/mscg/control.in +++ b/examples/mscg/control.in @@ -1,12 +1,12 @@ -block_size 1 -start_frame 1 -n_frames 19 -nonbonded_cutoff 10.0 -basis_type 0 -primary_output_style 0 -output_solution_flag 1 -output_spline_coeffs_flag 1 -pair_nonbonded_bspline_basis_order 6 -pair_nonbonded_basis_set_resolution 0.7 -pair_nonbonded_output_binwidth 0.1 -matrix_type 0 +block_size 1 +start_frame 1 +n_frames 19 +nonbonded_cutoff 10.0 +basis_type 0 +primary_output_style 0 +output_solution_flag 1 +output_spline_coeffs_flag 1 +pair_nonbonded_bspline_basis_order 6 +pair_nonbonded_basis_set_resolution 0.7 +pair_nonbonded_output_binwidth 0.1 +matrix_type 0 diff --git a/examples/relres/Data.22DMH.in.real b/examples/relres/Data.22DMH.in.real index a53f4a84a5..c746a0a853 100644 --- a/examples/relres/Data.22DMH.in.real +++ b/examples/relres/Data.22DMH.in.real @@ -1,37051 +1,37051 @@ -LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000 - -8000 atoms -6 atom types -7000 bonds -1 bond types -9000 angles -1 angle types -5000 dihedrals -2 dihedral types - -3.7421629011908360e+00 6.8257837098808229e+01 xlo xhi -3.7421629011908360e+00 6.8257837098808229e+01 ylo yhi -3.7421629011908360e+00 6.8257837098808229e+01 zlo zhi - -Masses - -1 12.011 -2 14.027 -3 14.027 -4 14.027 -5 15.035 -6 15.035 - -Bond Coeffs # harmonic - -1 260.0 1.526 - -Angle Coeffs # harmonic - -1 63.0 112.4 - -Dihedral Coeffs # fourier - -1 1 0.666667 3 0 -2 1 2.0 3 0 - -Atoms # molecular - -3933 492 5 1.0883083618628970e+01 7.7891771967176420e+00 4.3324399999974903e+00 0 1 1 -3932 492 5 1.2361564795837032e+01 6.0278168420536276e+00 5.2513510186192100e+00 0 1 1 -634 80 3 9.1642318989157355e+00 4.9932224432779370e+00 9.3555647083286419e+00 0 -1 1 -633 80 1 1.0303443829230870e+01 5.9665066771523077e+00 9.8534704820157576e+00 0 -1 1 -640 80 4 9.0303177141412456e+00 6.8043241257987450e+01 9.8330999143902476e+00 0 -2 1 -3929 492 1 1.2100391513561860e+01 6.8121412320936846e+00 3.9809937575522687e+00 0 1 1 -3931 492 5 1.1909718350981306e+01 5.8201831904267967e+00 6.7377931029646673e+01 0 1 0 -2741 343 5 6.3416062000635997e+00 6.9146333521512225e+00 4.2964753874928033e+00 0 1 -1 -2740 343 5 8.0045777999569740e+00 5.6099891144923132e+00 5.6416327545098513e+00 0 1 -1 -2737 343 1 6.6697792712155125e+00 6.3794643915672537e+00 5.7170043392446976e+00 0 1 -1 -6684 836 5 6.7386373571544996e+01 6.9814331315348029e+00 1.2467057084464016e+01 0 0 1 -637 80 5 1.0186108525875865e+01 6.5678370072504203e+00 1.1207989604265363e+01 0 -1 1 -7255 907 6 6.5731323466819833e+00 1.0215566513698449e+01 9.4317745922831814e+00 0 0 1 -7254 907 2 5.6743765377355901e+00 1.1359858821046669e+01 9.6395912289197134e+00 0 0 1 -7256 907 4 5.0596506140256422e+00 1.1340908425861076e+01 1.0996458363571242e+01 0 0 1 -635 80 5 1.1723389800005212e+01 5.3156032133287164e+00 9.7410035995599888e+00 0 -1 1 -6683 836 5 4.4816329812352630e+00 5.0804850321668150e+00 1.2155693101394494e+01 1 0 1 -6681 836 1 4.3520828886068777e+00 6.5916822442487793e+00 1.2268951907904081e+01 1 0 1 -6685 836 5 4.7641001211111553e+00 7.0319463693450920e+00 1.0899791084470393e+01 1 0 1 -2738 343 3 5.5258301775724326e+00 5.4964048596330018e+00 6.3072226778158954e+00 0 1 -1 -2744 343 4 4.1617791546329742e+00 6.0852833901392969e+00 6.6119281794706202e+00 0 1 -1 -2739 343 5 6.9844051820545581e+00 7.5004335025438416e+00 6.6182403603499783e+00 0 1 -1 -636 80 5 1.0344633006021647e+01 7.1718355449645847e+00 8.8773450694859982e+00 0 -1 1 -5159 645 6 1.4382547233053560e+01 6.7680984172187030e+01 3.8960415811851540e+00 3 -2 1 -7223 903 6 1.8208216116593310e+01 1.3218713917357321e+01 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2 7337 7338 7344 7342 +4991 1 2235 2233 2234 2240 +4992 1 2236 2233 2234 2240 +4993 1 2237 2233 2234 2240 +4994 2 2233 2234 2240 2238 +4995 2 2234 2240 2238 2239 +4996 2 7945 7946 7952 7950 +4997 1 7947 7945 7946 7952 +4998 1 7948 7945 7946 7952 +4999 1 7949 7945 7946 7952 +5000 2 7946 7952 7950 7951 diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.car b/tools/msi2lmp/test/PyAC_bulk-clayff.car index 37c3caf31e..34e73ba391 100644 --- a/tools/msi2lmp/test/PyAC_bulk-clayff.car +++ b/tools/msi2lmp/test/PyAC_bulk-clayff.car @@ -1,1287 +1,1287 @@ -!BIOSYM archive 3 -PBC=ON -Materials Studio Generated CAR File -!DATE Mon Jul 15 01:18:02 2013 -PBC 20.6400 35.8640 18.6940 91.1800 100.4600 89.6400 (P1) -Al1 2.586827862 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si1 3.405022262 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si2 3.441353082 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O1 3.155524937 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O2 3.594863921 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O3 0.995124606 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O4 -0.330143482 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O5 3.142554965 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O6 2.273933480 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H1 2.086674864 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al2 5.194995167 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si3 0.796854958 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si4 0.889520539 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O7 0.603692394 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O8 1.043031378 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O9 3.603291911 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O10 2.278023822 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O11 0.590722422 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O12 -0.277899062 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H2 4.694842168 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al3 2.629506747 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si5 1.811312347 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si6 1.774981527 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O13 2.060809673 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O14 1.621470689 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O15 4.221210003 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O16 5.546478091 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O17 2.073779644 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O18 2.942401129 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H3 3.129659745 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al4 0.021339443 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si7 4.419479652 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si8 4.326814070 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O19 4.612642215 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O20 4.173303231 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O21 1.613042699 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O22 2.938310787 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O23 4.625612187 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O24 5.494233672 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H4 0.521492441 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al5 7.746827709 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si9 8.565022110 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si10 8.601352930 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O25 8.315524784 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O26 8.754863768 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O27 6.155124454 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O28 4.829856365 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O29 8.302554812 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O30 7.433933328 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H5 7.246674711 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al6 10.354995014 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si11 5.956854805 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si12 6.049520387 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O31 5.763692241 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O32 6.203031225 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O33 8.763291758 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O34 7.438023670 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O35 5.750722269 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O36 4.882100785 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H6 9.854842016 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al7 7.789506595 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si13 6.971312194 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si14 6.934981375 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O37 7.220809520 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O38 6.781470536 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O39 9.381209851 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O40 10.706477939 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O41 7.233779492 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O42 8.102400976 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H7 8.289659593 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al8 5.181339290 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si15 9.579479499 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si16 9.486813917 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O43 9.772642063 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O44 9.333303079 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O45 6.773042546 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O46 8.098310634 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O47 9.785612035 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O48 10.654233519 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H8 5.681492288 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al9 12.906827557 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si17 13.725021957 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si18 13.761352777 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O49 13.475524631 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O50 13.914863616 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O51 11.315124301 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O52 9.989856213 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O53 13.462554660 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O54 12.593933175 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H9 12.406674559 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al10 15.514994861 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si19 11.116854652 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si20 11.209520234 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O55 10.923692089 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O56 11.363031073 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O57 13.923291606 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O58 12.598023517 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O59 10.910722117 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O60 10.042100632 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H10 15.014841863 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al11 12.949506442 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si21 12.131312042 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si22 12.094981222 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O61 12.380809367 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O62 11.941470383 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O63 14.541209698 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O64 15.866477786 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O65 12.393779339 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O66 13.262400824 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H11 13.449659440 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al12 10.341339137 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si23 14.739479346 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si24 14.646813765 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O67 14.932641910 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O68 14.493302926 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O69 11.933042393 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O70 13.258310482 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O71 14.945611882 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O72 15.814233366 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H12 10.841492136 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al13 18.066827404 1.497292339 0.000000000 XXXX 1 ao Al 1.575 -Si25 18.885021804 8.885904024 2.679766593 XXXX 1 st Si 2.100 -Si26 18.921352624 2.867020152 2.686199476 XXXX 1 st Si 2.100 -O73 18.635524479 -0.004862688 1.061430252 XXXX 1 ob O -1.050 -O74 19.074863463 2.739521172 1.064187192 XXXX 1 ob O -1.050 -O75 16.475124148 1.708058368 0.993425143 XXXX 1 oh O -0.950 -O76 15.149856060 3.423343273 3.298245183 XXXX 1 ob O -1.050 -O77 18.622554507 1.402537899 3.293650032 XXXX 1 ob O -1.050 -O78 17.753933023 3.907815288 3.055632561 XXXX 1 ob O -1.050 -H13 17.566674406 1.701199854 1.194847627 XXXX 1 ho H 0.425 -Al14 20.674994709 5.980203650 0.000000000 XXXX 1 ao Al 1.575 -Si27 16.276854500 4.402992713 2.679766593 XXXX 1 st Si 2.100 -Si28 16.369520082 7.349931463 2.686199476 XXXX 1 st Si 2.100 -O79 16.083691936 4.478048622 1.061430252 XXXX 1 ob O -1.050 -O80 16.523030920 7.222432482 1.064187192 XXXX 1 ob O -1.050 -O81 19.083291453 6.190969679 0.993425143 XXXX 1 oh O -0.950 -O82 17.758023365 7.906254584 3.298245183 XXXX 1 ob O -1.050 -O83 16.070721964 5.885449210 3.293650032 XXXX 1 ob O -1.050 -O84 15.202100480 8.390726598 3.055632561 XXXX 1 ob O -1.050 -H14 20.174841711 6.184111165 1.194847627 XXXX 1 ho H 0.425 -Al15 18.109506289 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 -Si29 17.291311889 0.079918597 -2.679766593 XXXX 1 st Si 2.100 -Si30 17.254981069 6.098802469 -2.686199476 XXXX 1 st Si 2.100 -O85 17.540809215 8.970685310 -1.061430252 XXXX 1 ob O -1.050 -O86 17.101470231 6.226301450 -1.064187192 XXXX 1 ob O -1.050 -O87 19.701209545 7.257764253 -0.993425143 XXXX 1 oh O -0.950 -O88 21.026477634 5.542479348 -3.298245183 XXXX 1 ob O -1.050 -O89 17.553779187 7.563284723 -3.293650032 XXXX 1 ob O -1.050 -O90 18.422400671 5.058007334 -3.055632561 XXXX 1 ob O -1.050 -H15 18.609659288 7.264622768 -1.194847627 XXXX 1 ho H 0.425 -Al16 15.501338985 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 -Si31 19.899479194 4.562829908 -2.679766593 XXXX 1 st Si 2.100 -Si32 19.806813612 1.615891159 -2.686199476 XXXX 1 st Si 2.100 -O91 20.092641758 4.487773999 -1.061430252 XXXX 1 ob O -1.050 -O92 19.653302774 1.743390139 -1.064187192 XXXX 1 ob O -1.050 -O93 17.093042241 2.774852942 -0.993425143 XXXX 1 oh O -0.950 -O94 18.418310329 1.059568038 -3.298245183 XXXX 1 ob O -1.050 -O95 20.105611729 3.080373412 -3.293650032 XXXX 1 ob O -1.050 -O96 20.974233214 0.575096023 -3.055632561 XXXX 1 ob O -1.050 -H16 16.001491983 2.781711457 -1.194847627 XXXX 1 ho H 0.425 -Al17 2.643162624 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si33 3.461357024 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si34 3.497687844 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O97 3.211859698 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O98 3.651198683 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O99 1.051459368 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O100 -0.273808720 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O101 3.198889727 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O102 2.330268242 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H17 2.143009626 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al18 5.251329928 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si35 0.853189719 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si36 0.945855301 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O103 0.660027156 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O104 1.099366140 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O105 3.659626673 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O106 2.334358584 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O107 0.647057184 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O108 -0.221564301 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H18 4.751176930 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al19 2.685841509 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 -Si37 1.867647109 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si38 1.831316289 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O109 2.117144434 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O110 1.677805450 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O111 4.277544765 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O112 5.602812853 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O113 2.130114406 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O114 2.998735891 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H19 3.185994507 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al20 0.077674204 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si39 4.475814413 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si40 4.383148832 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O115 4.668976977 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O116 4.229637993 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O117 1.669377460 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O118 2.994645549 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O119 4.681946949 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O120 5.550568433 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H20 0.577827203 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al21 7.803162471 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si41 8.621356871 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si42 8.657687691 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O121 8.371859546 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O122 8.811198530 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O123 6.211459215 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O124 4.886191127 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O125 8.358889574 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O126 7.490268090 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H21 7.303009473 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al22 10.411329776 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si43 6.013189567 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si44 6.105855149 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O127 5.820027003 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O128 6.259365987 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O129 8.819626520 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O130 7.494358432 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O131 5.807057031 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O132 4.938435547 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H22 9.911176778 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al23 7.845841356 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 -Si45 7.027646956 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si46 6.991316136 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O133 7.277144282 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O134 6.837805298 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O135 9.437544612 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O136 10.762812701 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O137 7.290114254 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O138 8.158735738 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H23 8.345994355 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al24 5.237674052 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si47 9.635814261 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si48 9.543148679 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O139 9.828976825 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O140 9.389637841 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O141 6.829377308 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O142 8.154645396 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O143 9.841946796 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O144 10.710568281 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H24 5.737827050 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al25 12.963162319 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si49 13.781356719 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si50 13.817687539 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O145 13.531859393 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O146 13.971198377 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O147 11.371459063 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O148 10.046190974 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O149 13.518889421 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O150 12.650267937 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H25 12.463009320 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al26 15.571329623 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si51 11.173189414 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si52 11.265854996 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O151 10.980026850 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O152 11.419365835 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O153 13.979626367 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O154 12.654358279 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O155 10.967056879 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O156 10.098435394 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H26 15.071176625 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al27 13.005841204 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 -Si53 12.187646804 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si54 12.151315984 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O157 12.437144129 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O158 11.997805145 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O159 14.597544460 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O160 15.922812548 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O161 12.450114101 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O162 13.318735585 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H27 13.505994202 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al28 10.397673899 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si55 14.795814108 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si56 14.703148527 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O163 14.988976672 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O164 14.549637688 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O165 11.989377155 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O166 13.314645243 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O167 15.001946644 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O168 15.870568128 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H28 10.897826897 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al29 18.123162166 10.463114961 0.000000000 XXXX 1 ao Al 1.575 -Si57 18.941356566 17.851726646 2.679766593 XXXX 1 st Si 2.100 -Si58 18.977687386 11.832842774 2.686199476 XXXX 1 st Si 2.100 -O169 18.691859241 8.960959933 1.061430252 XXXX 1 ob O -1.050 -O170 19.131198225 11.705343793 1.064187192 XXXX 1 ob O -1.050 -O171 16.531458910 10.673880990 0.993425143 XXXX 1 oh O -0.950 -O172 15.206190822 12.389165895 3.298245183 XXXX 1 ob O -1.050 -O173 18.678889269 10.368360521 3.293650032 XXXX 1 ob O -1.050 -O174 17.810267784 12.873637909 3.055632561 XXXX 1 ob O -1.050 -H29 17.623009168 10.667022476 1.194847627 XXXX 1 ho H 0.425 -Al30 20.731329471 14.946026272 0.000000000 XXXX 1 ao Al 1.575 -Si59 16.333189262 13.368815335 2.679766593 XXXX 1 st Si 2.100 -Si60 16.425854843 16.315754084 2.686199476 XXXX 1 st Si 2.100 -O175 16.140026698 13.443871244 1.061430252 XXXX 1 ob O -1.050 -O176 16.579365682 16.188255104 1.064187192 XXXX 1 ob O -1.050 -O177 19.139626215 15.156792301 0.993425143 XXXX 1 oh O -0.950 -O178 17.814358126 16.872077205 3.298245183 XXXX 1 ob O -1.050 -O179 16.127056726 14.851271831 3.293650032 XXXX 1 ob O -1.050 -O180 15.258435242 17.356549220 3.055632561 XXXX 1 ob O -1.050 -H30 20.231176472 15.149933786 1.194847627 XXXX 1 ho H 0.425 -Al31 18.165841051 16.434352904 0.000000000 XXXX 1 ao Al 1.575 -Si61 17.347646651 9.045741219 -2.679766593 XXXX 1 st Si 2.100 -Si62 17.311315831 15.064625091 -2.686199476 XXXX 1 st Si 2.100 -O181 17.597143977 17.936507931 -1.061430252 XXXX 1 ob O -1.050 -O182 17.157804993 15.192124071 -1.064187192 XXXX 1 ob O -1.050 -O183 19.757544307 16.223586875 -0.993425143 XXXX 1 oh O -0.950 -O184 21.082812395 14.508301970 -3.298245183 XXXX 1 ob O -1.050 -O185 17.610113948 16.529107344 -3.293650032 XXXX 1 ob O -1.050 -O186 18.478735433 14.023829955 -3.055632561 XXXX 1 ob O -1.050 -H31 18.665994050 16.230445389 -1.194847627 XXXX 1 ho H 0.425 -Al32 15.557673747 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 -Si63 19.955813956 13.528652530 -2.679766593 XXXX 1 st Si 2.100 -Si64 19.863148374 10.581713780 -2.686199476 XXXX 1 st Si 2.100 -O187 20.148976519 13.453596621 -1.061430252 XXXX 1 ob O -1.050 -O188 19.709637535 10.709212761 -1.064187192 XXXX 1 ob O -1.050 -O189 17.149377003 11.740675564 -0.993425143 XXXX 1 oh O -0.950 -O190 18.474645091 10.025390659 -3.298245183 XXXX 1 ob O -1.050 -O191 20.161946491 12.046196033 -3.293650032 XXXX 1 ob O -1.050 -O192 21.030567976 9.540918645 -3.055632561 XXXX 1 ob O -1.050 -H32 16.057826745 11.747534078 -1.194847627 XXXX 1 ho H 0.425 -Al33 2.699497386 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si65 3.517691786 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si66 3.554022606 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O193 3.268194460 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O194 3.707533444 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O195 1.107794130 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O196 -0.217473959 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O197 3.255224488 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O198 2.386603004 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H33 2.199344387 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al34 5.307664690 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si67 0.909524481 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si68 1.002190063 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O199 0.716361917 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O200 1.155700902 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O201 3.715961434 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O202 2.390693346 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O203 0.703391946 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O204 -0.165229539 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H34 4.807511692 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al35 2.742176271 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 -Si69 1.923981871 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si70 1.887651051 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O205 2.173479196 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O206 1.734140212 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O207 4.333879527 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O208 5.659147615 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O209 2.186449168 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O210 3.055070652 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H35 3.242329269 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al36 0.134008966 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si71 4.532149175 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si72 4.439483594 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O211 4.725311739 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O212 4.285972755 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O213 1.725712222 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O214 3.050980310 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O215 4.738281711 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O216 5.606903195 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H36 0.634161964 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al37 7.859497233 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si73 8.677691633 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si74 8.714022453 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O217 8.428194308 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O218 8.867533292 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O219 6.267793977 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O220 4.942525889 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O221 8.415224336 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O222 7.546602851 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H37 7.359344235 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al38 10.467664538 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si75 6.069524329 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si76 6.162189910 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O223 5.876361765 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O224 6.315700749 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O225 8.875961282 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O226 7.550693193 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O227 5.863391793 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O228 4.994770309 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H38 9.967511539 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al39 7.902176118 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 -Si77 7.083981718 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si78 7.047650898 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O229 7.333479044 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O230 6.894140060 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O231 9.493879374 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O232 10.819147462 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O233 7.346449015 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O234 8.215070500 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H39 8.402329117 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al40 5.294008814 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si79 9.692149023 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si80 9.599483441 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O235 9.885311586 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O236 9.445972602 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O237 6.885712070 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O238 8.210980158 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O239 9.898281558 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O240 10.766903043 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H40 5.794161812 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al41 13.019497080 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si81 13.837691481 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si82 13.874022301 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O241 13.588194155 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O242 14.027533139 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O243 11.427793825 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O244 10.102525736 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O245 13.575224183 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O246 12.706602699 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H41 12.519344082 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al42 15.627664385 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si83 11.229524176 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si84 11.322189758 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O247 11.036361612 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O248 11.475700596 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O249 14.035961129 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O250 12.710693041 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O251 11.023391640 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O252 10.154770156 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H42 15.127511387 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al43 13.062175966 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 -Si85 12.243981565 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si86 12.207650746 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O253 12.493478891 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O254 12.054139907 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O255 14.653879222 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O256 15.979147310 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O257 12.506448863 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O258 13.375070347 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H43 13.562328964 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al44 10.454008661 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si87 14.852148870 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si88 14.759483288 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O259 15.045311434 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O260 14.605972450 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O261 12.045711917 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O262 13.370980005 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O263 15.058281406 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O264 15.926902890 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H44 10.954161659 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al45 18.179496928 19.428937582 0.000000000 XXXX 1 ao Al 1.575 -Si89 18.997691328 26.817549267 2.679766593 XXXX 1 st Si 2.100 -Si90 19.034022148 20.798665395 2.686199476 XXXX 1 st Si 2.100 -O265 18.748194002 17.926782555 1.061430252 XXXX 1 ob O -1.050 -O266 19.187532987 20.671166415 1.064187192 XXXX 1 ob O -1.050 -O267 16.587793672 19.639703611 0.993425143 XXXX 1 oh O -0.950 -O268 15.262525584 21.354988516 3.298245183 XXXX 1 ob O -1.050 -O269 18.735224031 19.334183142 3.293650032 XXXX 1 ob O -1.050 -O270 17.866602546 21.839460531 3.055632561 XXXX 1 ob O -1.050 -H45 17.679343930 19.632845097 1.194847627 XXXX 1 ho H 0.425 -Al46 20.787664232 23.911848893 0.000000000 XXXX 1 ao Al 1.575 -Si91 16.389524024 22.334637956 2.679766593 XXXX 1 st Si 2.100 -Si92 16.482189605 25.281576706 2.686199476 XXXX 1 st Si 2.100 -O271 16.196361460 22.409693865 1.061430252 XXXX 1 ob O -1.050 -O272 16.635700444 25.154077726 1.064187192 XXXX 1 ob O -1.050 -O273 19.195960977 24.122614922 0.993425143 XXXX 1 oh O -0.950 -O274 17.870692888 25.837899827 3.298245183 XXXX 1 ob O -1.050 -O275 16.183391488 23.817094453 3.293650032 XXXX 1 ob O -1.050 -O276 15.314770003 26.322371841 3.055632561 XXXX 1 ob O -1.050 -H46 20.287511234 24.115756408 1.194847627 XXXX 1 ho H 0.425 -Al47 18.222175813 25.400175525 0.000000000 XXXX 1 ao Al 1.575 -Si93 17.403981413 18.011563840 -2.679766593 XXXX 1 st Si 2.100 -Si94 17.367650593 24.030447712 -2.686199476 XXXX 1 st Si 2.100 -O277 17.653478738 26.902330553 -1.061430252 XXXX 1 ob O -1.050 -O278 17.214139754 24.157946693 -1.064187192 XXXX 1 ob O -1.050 -O279 19.813879069 25.189409496 -0.993425143 XXXX 1 oh O -0.950 -O280 21.139147157 23.474124591 -3.298245183 XXXX 1 ob O -1.050 -O281 17.666448710 25.494929966 -3.293650032 XXXX 1 ob O -1.050 -O282 18.535070195 22.989652577 -3.055632561 XXXX 1 ob O -1.050 -H47 18.722328811 25.196268011 -1.194847627 XXXX 1 ho H 0.425 -Al48 15.614008508 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 -Si95 20.012148717 22.494475151 -2.679766593 XXXX 1 st Si 2.100 -Si96 19.919483136 19.547536402 -2.686199476 XXXX 1 st Si 2.100 -O283 20.205311281 22.419419242 -1.061430252 XXXX 1 ob O -1.050 -O284 19.765972297 19.675035382 -1.064187192 XXXX 1 ob O -1.050 -O285 17.205711764 20.706498185 -0.993425143 XXXX 1 oh O -0.950 -O286 18.530979853 18.991213281 -3.298245183 XXXX 1 ob O -1.050 -O287 20.218281253 21.012018655 -3.293650032 XXXX 1 ob O -1.050 -O288 21.086902737 18.506741266 -3.055632561 XXXX 1 ob O -1.050 -H48 16.114161507 20.713356700 -1.194847627 XXXX 1 ho H 0.425 -Al49 2.755832147 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si97 3.574026548 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si98 3.610357368 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O289 3.324529222 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O290 3.763868206 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O291 1.164128892 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O292 -0.161139197 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O293 3.311559250 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O294 2.442937766 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H49 2.255679149 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al50 5.363999452 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si99 0.965859243 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si100 1.058524825 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O295 0.772696679 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O296 1.212035663 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O297 3.772296196 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O298 2.447028108 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O299 0.759726707 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O300 -0.108894777 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H50 4.863846454 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al51 2.798511033 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 -Si101 1.980316632 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si102 1.943985813 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O301 2.229813958 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O302 1.790474974 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O303 4.390214289 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O304 5.715482377 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O305 2.242783930 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O306 3.111405414 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H51 3.298664031 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al52 0.190343728 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 -Si103 4.588483937 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si104 4.495818355 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O307 4.781646501 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O308 4.342307517 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O309 1.782046984 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O310 3.107315072 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O311 4.794616473 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O312 5.663237957 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H52 0.690496726 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al53 7.915831995 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si105 8.734026395 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si106 8.770357215 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O313 8.484529069 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O314 8.923868054 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O315 6.324128739 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O316 4.998860651 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O317 8.471559098 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O318 7.602937613 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H53 7.415678997 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al54 10.523999299 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si107 6.125859090 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si108 6.218524672 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O319 5.932696527 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O320 6.372035511 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O321 8.932296044 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O322 7.607027955 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O323 5.919726555 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O324 5.051105070 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H54 10.023846301 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al55 7.958510880 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 -Si109 7.140316480 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si110 7.103985660 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O325 7.389813805 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O326 6.950474821 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O327 9.550214136 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O328 10.875482224 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O329 7.402783777 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O330 8.271405262 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H55 8.458663878 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al56 5.350343575 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 -Si111 9.748483784 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si112 9.655818203 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O331 9.941646348 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O332 9.502307364 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O333 6.942046831 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O334 8.267314920 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O335 9.954616320 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O336 10.823237804 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H56 5.850496574 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al57 13.075831842 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si113 13.894026243 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si114 13.930357062 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O337 13.644528917 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O338 14.083867901 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O339 11.484128586 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O340 10.158860498 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O341 13.631558945 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O342 12.762937461 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H57 12.575678844 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al58 15.683999147 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si115 11.285858938 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si116 11.378524520 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O343 11.092696374 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O344 11.532035358 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O345 14.092295891 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O346 12.767027803 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O347 11.079726402 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O348 10.211104918 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H58 15.183846149 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al59 13.118510728 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 -Si117 12.300316327 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si118 12.263985507 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O349 12.549813653 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O350 12.110474669 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O351 14.710213983 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O352 16.035482072 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O353 12.562783625 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O354 13.431405109 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H59 13.618663726 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al60 10.510343423 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 -Si119 14.908483632 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si120 14.815818050 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O355 15.101646196 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O356 14.662307212 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O357 12.102046679 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O358 13.427314767 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O359 15.114616168 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O360 15.983237652 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H60 11.010496421 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al61 18.235831690 28.394760204 0.000000000 XXXX 1 ao Al 1.575 -Si121 19.054026090 35.783371889 2.679766593 XXXX 1 st Si 2.100 -Si122 19.090356910 29.764488017 2.686199476 XXXX 1 st Si 2.100 -O361 18.804528764 26.892605176 1.061430252 XXXX 1 ob O -1.050 -O362 19.243867748 29.636989036 1.064187192 XXXX 1 ob O -1.050 -O363 16.644128434 28.605526233 0.993425143 XXXX 1 oh O -0.950 -O364 15.318860345 30.320811138 3.298245183 XXXX 1 ob O -1.050 -O365 18.791558792 28.300005764 3.293650032 XXXX 1 ob O -1.050 -O366 17.922937308 30.805283152 3.055632561 XXXX 1 ob O -1.050 -H61 17.735678691 28.598667719 1.194847627 XXXX 1 ho H 0.425 -Al62 20.843998994 32.877671515 0.000000000 XXXX 1 ao Al 1.575 -Si123 16.445858785 31.300460578 2.679766593 XXXX 1 st Si 2.100 -Si124 16.538524367 34.247399328 2.686199476 XXXX 1 st Si 2.100 -O367 16.252696221 31.375516487 1.061430252 XXXX 1 ob O -1.050 -O368 16.692035206 34.119900347 1.064187192 XXXX 1 ob O -1.050 -O369 19.252295738 33.088437544 0.993425143 XXXX 1 oh O -0.950 -O370 17.927027650 34.803722448 3.298245183 XXXX 1 ob O -1.050 -O371 16.239726250 32.782917074 3.293650032 XXXX 1 ob O -1.050 -O372 15.371104765 35.288194463 3.055632561 XXXX 1 ob O -1.050 -H62 20.343845996 33.081579029 1.194847627 XXXX 1 ho H 0.425 -Al63 18.278510575 34.365998147 0.000000000 XXXX 1 ao Al 1.575 -Si125 17.460316175 26.977386462 -2.679766593 XXXX 1 st Si 2.100 -Si126 17.423985355 32.996270334 -2.686199476 XXXX 1 st Si 2.100 -O373 17.709813500 35.868153174 -1.061430252 XXXX 1 ob O -1.050 -O374 17.270474516 33.123769314 -1.064187192 XXXX 1 ob O -1.050 -O375 19.870213831 34.155232118 -0.993425143 XXXX 1 oh O -0.950 -O376 21.195481919 32.439947213 -3.298245183 XXXX 1 ob O -1.050 -O377 17.722783472 34.460752587 -3.293650032 XXXX 1 ob O -1.050 -O378 18.591404956 31.955475198 -3.055632561 XXXX 1 ob O -1.050 -H63 18.778663573 34.162090632 -1.194847627 XXXX 1 ho H 0.425 -Al64 15.670343270 29.883086836 0.000000000 XXXX 1 ao Al 1.575 -Si127 20.068483479 31.460297773 -2.679766593 XXXX 1 st Si 2.100 -Si128 19.975817898 28.513359023 -2.686199476 XXXX 1 st Si 2.100 -O379 20.261646043 31.385241864 -1.061430252 XXXX 1 ob O -1.050 -O380 19.822307059 28.640858004 -1.064187192 XXXX 1 ob O -1.050 -O381 17.262046526 29.672320807 -0.993425143 XXXX 1 oh O -0.950 -O382 18.587314614 27.957035902 -3.298245183 XXXX 1 ob O -1.050 -O383 20.274616015 29.977841276 -3.293650032 XXXX 1 ob O -1.050 -O384 21.143237499 27.472563888 -3.055632561 XXXX 1 ob O -1.050 -H64 16.170496269 29.679179321 -1.194847627 XXXX 1 ho H 0.425 -Al65 0.889889112 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si129 1.708083513 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si130 1.744414333 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O385 1.458586187 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O386 1.897925171 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O387 -0.701814143 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O388 -2.027082232 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O389 1.445616215 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O390 0.576994731 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H65 0.389736114 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al66 3.498056417 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si131 -0.900083792 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si132 -0.807418210 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O391 -1.093246356 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O392 -0.653907372 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O393 1.906353161 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O394 0.581085073 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O395 -1.106216328 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O396 -1.974837812 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H66 2.997903419 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al67 0.932567998 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si133 0.114373597 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si134 0.078042778 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O397 0.363870923 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O398 -0.075468061 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O399 2.524271254 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O400 3.849539342 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O401 0.376840895 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O402 1.245462379 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H67 1.432720996 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al68 -1.675599307 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si135 2.722540902 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si136 2.629875320 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O403 2.915703466 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O404 2.476364482 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O405 -0.083896051 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O406 1.241372037 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O407 2.928673438 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O408 3.797294922 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H68 -1.175446309 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al69 6.049888960 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si137 6.868083360 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si138 6.904414180 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O409 6.618586034 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O410 7.057925019 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O411 4.458185704 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O412 3.132917616 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O413 6.605616063 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O414 5.736994578 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H69 5.549735962 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al70 8.658056264 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si139 4.259916056 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si140 4.352581637 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O415 4.066753492 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O416 4.506092476 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O417 7.066353009 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O418 5.741084920 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O419 4.053783520 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O420 3.185162036 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H70 8.157903266 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al71 6.092567845 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si141 5.274373445 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si142 5.238042625 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O421 5.523870771 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O422 5.084531786 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O423 7.684271101 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O424 9.009539189 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O425 5.536840742 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O426 6.405462227 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H71 6.592720843 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al72 3.484400541 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si143 7.882540749 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si144 7.789875168 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O427 8.075703313 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O428 7.636364329 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O429 5.076103796 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O430 6.401371885 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O431 8.088673285 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O432 8.957294769 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H72 3.984553539 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al73 11.209888807 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si145 12.028083208 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si146 12.064414027 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O433 11.778585882 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O434 12.217924866 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O435 9.618185551 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O436 8.292917463 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O437 11.765615910 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O438 10.896994426 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H73 10.709735809 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al74 13.818056112 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si147 9.419915903 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si148 9.512581485 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O439 9.226753339 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O440 9.666092323 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O441 12.226352856 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O442 10.901084768 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O443 9.213783367 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O444 8.345161883 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H74 13.317903114 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al75 11.252567693 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si149 10.434373292 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si150 10.398042472 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O445 10.683870618 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O446 10.244531634 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O447 12.844270948 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O448 14.169539037 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O449 10.696840590 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O450 11.565462074 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H75 11.752720691 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al76 8.644400388 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si151 13.042540597 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si152 12.949875015 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O451 13.235703161 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O452 12.796364177 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O453 10.236103644 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O454 11.561371732 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O455 13.248673133 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O456 14.117294617 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H76 9.144553386 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al77 16.369888655 1.315464043 9.189872068 XXXX 1 ao Al 1.575 -Si153 17.188083055 8.704075727 11.869638662 XXXX 1 st Si 2.100 -Si154 17.224413875 2.685191855 11.876071544 XXXX 1 st Si 2.100 -O457 16.938585729 -0.186690985 10.251302321 XXXX 1 ob O -1.050 -O458 17.377924713 2.557692875 10.254059261 XXXX 1 ob O -1.050 -O459 14.778185399 1.526230072 10.183297212 XXXX 1 oh O -0.950 -O460 13.452917311 3.241514976 12.488117251 XXXX 1 ob O -1.050 -O461 16.925615757 1.220709602 12.483522100 XXXX 1 ob O -1.050 -O462 16.056994273 3.725986991 12.245504630 XXXX 1 ob O -1.050 -H77 15.869735656 1.519371557 10.384719696 XXXX 1 ho H 0.425 -Al78 18.978055959 5.798375353 9.189872068 XXXX 1 ao Al 1.575 -Si155 14.579915750 4.221164417 11.869638662 XXXX 1 st Si 2.100 -Si156 14.672581332 7.168103166 11.876071544 XXXX 1 st Si 2.100 -O463 14.386753187 4.296220326 10.251302321 XXXX 1 ob O -1.050 -O464 14.826092171 7.040604186 10.254059261 XXXX 1 ob O -1.050 -O465 17.386352703 6.009141382 10.183297212 XXXX 1 oh O -0.950 -O466 16.061084615 7.724426287 12.488117251 XXXX 1 ob O -1.050 -O467 14.373783215 5.703620913 12.483522100 XXXX 1 ob O -1.050 -O468 13.505161730 8.208898302 12.245504630 XXXX 1 ob O -1.050 -H78 18.477902961 6.002282868 10.384719696 XXXX 1 ho H 0.425 -Al79 16.412567540 7.286701985 9.189872068 XXXX 1 ao Al 1.575 -Si157 15.594373140 -0.101909699 6.510105475 XXXX 1 st Si 2.100 -Si158 15.558042320 5.916974173 6.503672592 XXXX 1 st Si 2.100 -O469 15.843870465 8.788857013 8.128441816 XXXX 1 ob O -1.050 -O470 15.404531481 6.044473153 8.125684876 XXXX 1 ob O -1.050 -O471 18.004270796 7.075935956 8.196446925 XXXX 1 oh O -0.950 -O472 19.329538884 5.360651052 5.891626886 XXXX 1 ob O -1.050 -O473 15.856840437 7.381456426 5.896222036 XXXX 1 ob O -1.050 -O474 16.725461921 4.876179037 6.134239507 XXXX 1 ob O -1.050 -H79 16.912720538 7.082794471 7.995024441 XXXX 1 ho H 0.425 -Al80 13.804400235 2.803790675 9.189872068 XXXX 1 ao Al 1.575 -Si159 18.202540444 4.381001611 6.510105475 XXXX 1 st Si 2.100 -Si160 18.109874863 1.434062862 6.503672592 XXXX 1 st Si 2.100 -O475 18.395703008 4.305945702 8.128441816 XXXX 1 ob O -1.050 -O476 17.956364024 1.561561842 8.125684876 XXXX 1 ob O -1.050 -O477 15.396103491 2.593024646 8.196446925 XXXX 1 oh O -0.950 -O478 16.721371579 0.877739741 5.891626886 XXXX 1 ob O -1.050 -O479 18.408672980 2.898545115 5.896222036 XXXX 1 ob O -1.050 -O480 19.277294464 0.393267726 6.134239507 XXXX 1 ob O -1.050 -H80 14.304553234 2.599883160 7.995024441 XXXX 1 ho H 0.425 -Al81 0.946223874 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si161 1.764418275 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si162 1.800749094 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O481 1.514920949 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O482 1.954259933 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O483 -0.645479382 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O484 -1.970747470 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O485 1.501950977 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O486 0.633329493 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H81 0.446070876 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al82 3.554391179 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si163 -0.843749030 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si164 -0.751083448 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O487 -1.036911594 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O488 -0.597572610 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O489 1.962687923 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O490 0.637419835 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O491 -1.049881566 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O492 -1.918503050 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H82 3.054238181 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al83 0.988902760 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si165 0.170708359 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si166 0.134377539 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O493 0.420205685 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O494 -0.019133299 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O495 2.580606015 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O496 3.905874104 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O497 0.433175657 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O498 1.301797141 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H83 1.489055758 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al84 -1.619264545 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si167 2.778875664 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si168 2.686210082 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O499 2.972038228 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O500 2.532699244 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O501 -0.027561289 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O502 1.297706799 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O503 2.985008200 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O504 3.853629684 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H84 -1.119111547 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al85 6.106223722 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si169 6.924418122 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si170 6.960748942 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O505 6.674920796 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O506 7.114259780 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O507 4.514520466 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O508 3.189252378 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O509 6.661950824 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O510 5.793329340 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H85 5.606070723 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al86 8.714391026 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si171 4.316250817 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si172 4.408916399 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O511 4.123088254 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O512 4.562427238 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O513 7.122687770 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O514 5.797419682 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O515 4.110118282 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O516 3.241496797 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H86 8.214238028 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al87 6.148902607 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si173 5.330708207 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si174 5.294377387 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O517 5.580205532 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O518 5.140866548 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O519 7.740605863 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O520 9.065873951 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O521 5.593175504 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O522 6.461796988 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H87 6.649055605 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al88 3.540735302 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si175 7.938875511 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si176 7.846209930 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O523 8.132038075 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O524 7.692699091 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O525 5.132438558 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O526 6.457706646 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O527 8.145008047 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O528 9.013629531 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H88 4.040888301 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al89 11.266223569 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si177 12.084417969 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si178 12.120748789 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O529 11.834920644 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O530 12.274259628 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O531 9.674520313 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O532 8.349252225 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O533 11.821950672 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O534 10.953329188 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H89 10.766070571 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al90 13.874390874 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si179 9.476250665 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si180 9.568916246 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O535 9.283088101 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O536 9.722427085 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O537 12.282687618 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O538 10.957419530 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O539 9.270118129 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O540 8.401496645 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H90 13.374237875 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al91 11.308902454 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si181 10.490708054 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si182 10.454377234 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O541 10.740205380 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O542 10.300866396 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O543 12.900605710 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O544 14.225873799 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O545 10.753175352 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O546 11.621796836 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H91 11.809055453 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al92 8.700735150 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si183 13.098875359 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si184 13.006209777 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O547 13.292037923 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O548 12.852698938 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O549 10.292438406 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O550 11.617706494 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O551 13.305007894 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O552 14.173629379 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H92 9.200888148 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al93 16.426223417 10.281286664 9.189872068 XXXX 1 ao Al 1.575 -Si185 17.244417817 17.669898349 11.869638662 XXXX 1 st Si 2.100 -Si186 17.280748637 11.651014477 11.876071544 XXXX 1 st Si 2.100 -O553 16.994920491 8.779131636 10.251302321 XXXX 1 ob O -1.050 -O554 17.434259475 11.523515496 10.254059261 XXXX 1 ob O -1.050 -O555 14.834520161 10.492052693 10.183297212 XXXX 1 oh O -0.950 -O556 13.509252072 12.207337598 12.488117251 XXXX 1 ob O -1.050 -O557 16.981950519 10.186532224 12.483522100 XXXX 1 ob O -1.050 -O558 16.113329035 12.691809612 12.245504630 XXXX 1 ob O -1.050 -H93 15.926070418 10.485194179 10.384719696 XXXX 1 ho H 0.425 -Al94 19.034390721 14.764197975 9.189872068 XXXX 1 ao Al 1.575 -Si187 14.636250512 13.186987038 11.869638662 XXXX 1 st Si 2.100 -Si188 14.728916094 16.133925788 11.876071544 XXXX 1 st Si 2.100 -O559 14.443087948 13.262042947 10.251302321 XXXX 1 ob O -1.050 -O560 14.882426932 16.006426807 10.254059261 XXXX 1 ob O -1.050 -O561 17.442687465 14.974964004 10.183297212 XXXX 1 oh O -0.950 -O562 16.117419377 16.690248909 12.488117251 XXXX 1 ob O -1.050 -O563 14.430117977 14.669443535 12.483522100 XXXX 1 ob O -1.050 -O564 13.561496492 17.174720923 12.245504630 XXXX 1 ob O -1.050 -H94 18.534237723 14.968105490 10.384719696 XXXX 1 ho H 0.425 -Al95 16.468902302 16.252524607 9.189872068 XXXX 1 ao Al 1.575 -Si189 15.650707901 8.863912922 6.510105475 XXXX 1 st Si 2.100 -Si190 15.614377082 14.882796794 6.503672592 XXXX 1 st Si 2.100 -O565 15.900205227 17.754679635 8.128441816 XXXX 1 ob O -1.050 -O566 15.460866243 15.010295775 8.125684876 XXXX 1 ob O -1.050 -O567 18.060605558 16.041758578 8.196446925 XXXX 1 oh O -0.950 -O568 19.385873646 14.326473673 5.891626886 XXXX 1 ob O -1.050 -O569 15.913175199 16.347279047 5.896222036 XXXX 1 ob O -1.050 -O570 16.781796683 13.842001659 6.134239507 XXXX 1 ob O -1.050 -H95 16.969055300 16.048617092 7.995024441 XXXX 1 ho H 0.425 -Al96 13.860734997 11.769613296 9.189872068 XXXX 1 ao Al 1.575 -Si191 18.258875206 13.346824233 6.510105475 XXXX 1 st Si 2.100 -Si192 18.166209624 10.399885483 6.503672592 XXXX 1 st Si 2.100 -O571 18.452037770 13.271768324 8.128441816 XXXX 1 ob O -1.050 -O572 18.012698786 10.527384464 8.125684876 XXXX 1 ob O -1.050 -O573 15.452438253 11.558847267 8.196446925 XXXX 1 oh O -0.950 -O574 16.777706341 9.843562362 5.891626886 XXXX 1 ob O -1.050 -O575 18.465007742 11.864367737 5.896222036 XXXX 1 ob O -1.050 -O576 19.333629226 9.359090348 6.134239507 XXXX 1 ob O -1.050 -H96 14.360887995 11.565705782 7.995024441 XXXX 1 ho H 0.425 -Al97 1.002558636 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si193 1.820753036 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si194 1.857083856 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O577 1.571255711 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O578 2.010594695 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O579 -0.589144620 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O580 -1.914412708 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O581 1.558285739 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O582 0.689664255 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H97 0.502405638 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al98 3.610725941 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si195 -0.787414268 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si196 -0.694748687 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O583 -0.980576832 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O584 -0.541237848 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O585 2.019022685 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O586 0.693754597 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O587 -0.993546804 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O588 -1.862168288 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H98 3.110572942 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al99 1.045237521 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si197 0.227043121 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si198 0.190712301 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O589 0.476540447 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O590 0.037201463 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O591 2.636940777 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O592 3.962208865 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O593 0.489510419 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O594 1.358131903 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H99 1.545390520 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al100 -1.562929783 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si199 2.835210426 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si200 2.742544844 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O595 3.028372990 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O596 2.589034005 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O597 0.028773473 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O598 1.354041561 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O599 3.041342961 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O600 3.909964446 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H100 -1.062776785 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al101 6.162558483 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si201 6.980752884 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si202 7.017083704 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O601 6.731255558 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O602 7.170594542 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O603 4.570855228 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O604 3.245587139 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O605 6.718285586 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O606 5.849664102 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H101 5.662405485 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al102 8.770725788 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si203 4.372585579 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si204 4.465251161 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O607 4.179423015 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O608 4.618761999 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O609 7.179022532 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O610 5.853754444 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O611 4.166453043 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O612 3.297831559 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H102 8.270572790 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al103 6.205237369 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si205 5.387042968 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si206 5.350712149 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O613 5.636540294 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O614 5.197201310 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O615 7.796940625 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O616 9.122208713 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O617 5.649510266 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O618 6.518131750 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H103 6.705390367 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al104 3.597070064 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si207 7.995210273 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si208 7.902544691 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O619 8.188372837 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O620 7.749033853 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O621 5.188773320 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O622 6.514041408 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O623 8.201342809 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O624 9.069964293 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H104 4.097223062 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al105 11.322558331 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si209 12.140752731 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si210 12.177083551 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O625 11.891255406 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O626 12.330594390 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O627 9.730855075 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O628 8.405586987 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O629 11.878285434 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O630 11.009663949 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H105 10.822405333 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al106 13.930725636 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si211 9.532585427 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si212 9.625251008 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O631 9.339422863 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O632 9.778761847 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O633 12.339022380 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O634 11.013754291 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O635 9.326452891 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O636 8.457831407 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H106 13.430572637 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al107 11.365237216 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si213 10.547042816 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si214 10.510711996 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O637 10.796540142 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O638 10.357201157 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O639 12.956940472 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O640 14.282208560 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O641 10.809510113 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O642 11.678131598 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H107 11.865390214 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al108 8.757069912 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si215 13.155210121 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si216 13.062544539 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O643 13.348372684 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O644 12.909033700 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O645 10.348773167 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O646 11.674041256 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O647 13.361342656 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O648 14.229964141 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H108 9.257222910 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al109 16.482558178 19.247109286 9.189872068 XXXX 1 ao Al 1.575 -Si217 17.300752579 26.635720970 11.869638662 XXXX 1 st Si 2.100 -Si218 17.337083398 20.616837098 11.876071544 XXXX 1 st Si 2.100 -O649 17.051255253 17.744954258 10.251302321 XXXX 1 ob O -1.050 -O650 17.490594237 20.489338118 10.254059261 XXXX 1 ob O -1.050 -O651 14.890854922 19.457875315 10.183297212 XXXX 1 oh O -0.950 -O652 13.565586834 21.173160219 12.488117251 XXXX 1 ob O -1.050 -O653 17.038285281 19.152354845 12.483522100 XXXX 1 ob O -1.050 -O654 16.169663797 21.657632234 12.245504630 XXXX 1 ob O -1.050 -H109 15.982405180 19.451016800 10.384719696 XXXX 1 ho H 0.425 -Al110 19.090725483 23.730020596 9.189872068 XXXX 1 ao Al 1.575 -Si219 14.692585274 22.152809660 11.869638662 XXXX 1 st Si 2.100 -Si220 14.785250856 25.099748409 11.876071544 XXXX 1 st Si 2.100 -O655 14.499422710 22.227865569 10.251302321 XXXX 1 ob O -1.050 -O656 14.938761694 24.972249429 10.254059261 XXXX 1 ob O -1.050 -O657 17.499022227 23.940786625 10.183297212 XXXX 1 oh O -0.950 -O658 16.173754139 25.656071530 12.488117251 XXXX 1 ob O -1.050 -O659 14.486452738 23.635266156 12.483522100 XXXX 1 ob O -1.050 -O660 13.617831254 26.140543545 12.245504630 XXXX 1 ob O -1.050 -H110 18.590572485 23.933928111 10.384719696 XXXX 1 ho H 0.425 -Al111 16.525237064 25.218347228 9.189872068 XXXX 1 ao Al 1.575 -Si221 15.707042663 17.829735544 6.510105475 XXXX 1 st Si 2.100 -Si222 15.670711843 23.848619416 6.503672592 XXXX 1 st Si 2.100 -O661 15.956539989 26.720502256 8.128441816 XXXX 1 ob O -1.050 -O662 15.517201005 23.976118396 8.125684876 XXXX 1 ob O -1.050 -O663 18.116940319 25.007581199 8.196446925 XXXX 1 oh O -0.950 -O664 19.442208408 23.292296295 5.891626886 XXXX 1 ob O -1.050 -O665 15.969509961 25.313101669 5.896222036 XXXX 1 ob O -1.050 -O666 16.838131445 22.807824280 6.134239507 XXXX 1 ob O -1.050 -H111 17.025390062 25.014439714 7.995024441 XXXX 1 ho H 0.425 -Al112 13.917069759 20.735435918 9.189872068 XXXX 1 ao Al 1.575 -Si223 18.315209968 22.312646854 6.510105475 XXXX 1 st Si 2.100 -Si224 18.222544386 19.365708105 6.503672592 XXXX 1 st Si 2.100 -O667 18.508372532 22.237590945 8.128441816 XXXX 1 ob O -1.050 -O668 18.069033548 19.493207085 8.125684876 XXXX 1 ob O -1.050 -O669 15.508773015 20.524669889 8.196446925 XXXX 1 oh O -0.950 -O670 16.834041103 18.809384984 5.891626886 XXXX 1 ob O -1.050 -O671 18.521342504 20.830190358 5.896222036 XXXX 1 ob O -1.050 -O672 19.389963988 18.324912969 6.134239507 XXXX 1 ob O -1.050 -H112 14.417222757 20.531528403 7.995024441 XXXX 1 ho H 0.425 -Al113 1.058893398 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si225 1.877087798 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si226 1.913418618 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O673 1.627590473 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O674 2.066929457 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O675 -0.532809858 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O676 -1.858077946 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O677 1.614620501 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O678 0.745999016 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H113 0.558740400 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al114 3.667060703 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si227 -0.731079506 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si228 -0.638413925 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O679 -0.924242070 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O680 -0.484903086 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O681 2.075357447 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O682 0.750089358 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O683 -0.937212042 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O684 -1.805833526 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H114 3.166907704 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al115 1.101572283 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si229 0.283377883 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si230 0.247047063 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O685 0.532875209 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O686 0.093536224 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O687 2.693275539 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O688 4.018543627 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O689 0.545845180 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O690 1.414466665 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H115 1.601725281 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al116 -1.506595021 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si231 2.891545187 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si232 2.798879606 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O691 3.084707751 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O692 2.645368767 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O693 0.085108234 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O694 1.410376323 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O695 3.097677723 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O696 3.966299207 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H116 -1.006442023 29.497351025 7.995024441 XXXX 1 ho H 0.425 -Al117 6.218893245 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si233 7.037087646 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si234 7.073418465 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O697 6.787590320 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O698 7.226929304 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O699 4.627189989 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O700 3.301921901 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O701 6.774620348 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O702 5.905998864 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H117 5.718740247 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al118 8.827060550 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si235 4.428920341 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si236 4.521585923 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O703 4.235757777 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O704 4.675096761 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O705 7.235357294 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O706 5.910089206 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O707 4.222787805 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O708 3.354166321 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H118 8.326907552 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al119 6.261572131 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si237 5.443377730 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si238 5.407046910 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O709 5.692875056 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O710 5.253536072 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O711 7.853275386 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O712 9.178543475 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O713 5.705845028 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O714 6.574466512 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H119 6.761725129 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al120 3.653404826 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si239 8.051545035 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si240 7.958879453 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O715 8.244707599 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O716 7.805368615 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O717 5.245108082 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O718 6.570376170 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O719 8.257677571 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O720 9.126299055 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H120 4.153557824 29.497351025 7.995024441 XXXX 1 ho H 0.425 -Al121 11.378893093 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si241 12.197087493 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si242 12.233418313 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O721 11.947590167 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O722 12.386929151 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O723 9.787189837 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O724 8.461921749 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O725 11.934620196 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O726 11.065998711 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H121 10.878740094 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al122 13.987060397 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si243 9.588920188 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si244 9.681585770 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O727 9.395757625 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O728 9.835096609 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O729 12.395357141 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O730 11.070089053 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O731 9.382787653 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O732 8.514166168 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H122 13.486907399 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al123 11.421571978 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si245 10.603377578 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si246 10.567046758 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O733 10.852874903 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O734 10.413535919 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O735 13.013275234 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O736 14.338543322 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O737 10.865844875 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O738 11.734466360 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H123 11.921724976 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al124 8.813404673 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si247 13.211544882 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si248 13.118879301 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O739 13.404707446 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O740 12.965368462 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O741 10.405107929 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O742 11.730376018 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O743 13.417677418 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O744 14.286298902 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H124 9.313557672 29.497351025 7.995024441 XXXX 1 ho H 0.425 -Al125 16.538892940 28.212931907 9.189872068 XXXX 1 ao Al 1.575 -Si249 17.357087340 35.601543592 11.869638662 XXXX 1 st Si 2.100 -Si250 17.393418160 29.582659720 11.876071544 XXXX 1 st Si 2.100 -O745 17.107590015 26.710776879 10.251302321 XXXX 1 ob O -1.050 -O746 17.546928999 29.455160740 10.254059261 XXXX 1 ob O -1.050 -O747 14.947189684 28.423697936 10.183297212 XXXX 1 oh O -0.950 -O748 13.621921596 30.138982841 12.488117251 XXXX 1 ob O -1.050 -O749 17.094620043 28.118177467 12.483522100 XXXX 1 ob O -1.050 -O750 16.225998559 30.623454855 12.245504630 XXXX 1 ob O -1.050 -H125 16.038739942 28.416839422 10.384719696 XXXX 1 ho H 0.425 -Al126 19.147060245 32.695843218 9.189872068 XXXX 1 ao Al 1.575 -Si251 14.748920036 31.118632281 11.869638662 XXXX 1 st Si 2.100 -Si252 14.841585617 34.065571031 11.876071544 XXXX 1 st Si 2.100 -O751 14.555757472 31.193688190 10.251302321 XXXX 1 ob O -1.050 -O752 14.995096456 33.938072050 10.254059261 XXXX 1 ob O -1.050 -O753 17.555356989 32.906609247 10.183297212 XXXX 1 oh O -0.950 -O754 16.230088901 34.621894152 12.488117251 XXXX 1 ob O -1.050 -O755 14.542787500 32.601088778 12.483522100 XXXX 1 ob O -1.050 -O756 13.674166016 35.106366166 12.245504630 XXXX 1 ob O -1.050 -H126 18.646907247 32.899750733 10.384719696 XXXX 1 ho H 0.425 -Al127 16.581571825 34.184169850 9.189872068 XXXX 1 ao Al 1.575 -Si253 15.763377425 26.795558165 6.510105475 XXXX 1 st Si 2.100 -Si254 15.727046605 32.814442037 6.503672592 XXXX 1 st Si 2.100 -O757 16.012874751 35.686324878 8.128441816 XXXX 1 ob O -1.050 -O758 15.573535767 32.941941018 8.125684876 XXXX 1 ob O -1.050 -O759 18.173275081 33.973403821 8.196446925 XXXX 1 oh O -0.950 -O760 19.498543170 32.258118916 5.891626886 XXXX 1 ob O -1.050 -O761 16.025844723 34.278924290 5.896222036 XXXX 1 ob O -1.050 -O762 16.894466207 31.773646902 6.134239507 XXXX 1 ob O -1.050 -H127 17.081724824 33.980262335 7.995024441 XXXX 1 ho H 0.425 -Al128 13.973404521 29.701258539 9.189872068 XXXX 1 ao Al 1.575 -Si255 18.371544730 31.278469476 6.510105475 XXXX 1 st Si 2.100 -Si256 18.278879148 28.331530726 6.503672592 XXXX 1 st Si 2.100 -O763 18.564707294 31.203413567 8.128441816 XXXX 1 ob O -1.050 -O764 18.125368309 28.459029707 8.125684876 XXXX 1 ob O -1.050 -O765 15.565107777 29.490492510 8.196446925 XXXX 1 oh O -0.950 -O766 16.890375865 27.775207605 5.891626886 XXXX 1 ob O -1.050 -O767 18.577677265 29.796012980 5.896222036 XXXX 1 ob O -1.050 -O768 19.446298750 27.290735591 6.134239507 XXXX 1 ob O -1.050 -H128 14.473557519 29.497351025 7.995024441 XXXX 1 ho H 0.425 -end -end +!BIOSYM archive 3 +PBC=ON +Materials Studio Generated CAR File +!DATE Mon Jul 15 01:18:02 2013 +PBC 20.6400 35.8640 18.6940 91.1800 100.4600 89.6400 (P1) +Al1 2.586827862 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si1 3.405022262 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si2 3.441353082 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O1 3.155524937 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O2 3.594863921 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O3 0.995124606 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O4 -0.330143482 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O5 3.142554965 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O6 2.273933480 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H1 2.086674864 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al2 5.194995167 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si3 0.796854958 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si4 0.889520539 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O7 0.603692394 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O8 1.043031378 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O9 3.603291911 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O10 2.278023822 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O11 0.590722422 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O12 -0.277899062 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H2 4.694842168 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al3 2.629506747 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si5 1.811312347 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si6 1.774981527 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O13 2.060809673 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O14 1.621470689 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O15 4.221210003 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O16 5.546478091 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O17 2.073779644 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O18 2.942401129 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H3 3.129659745 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al4 0.021339443 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si7 4.419479652 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si8 4.326814070 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O19 4.612642215 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O20 4.173303231 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O21 1.613042699 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O22 2.938310787 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O23 4.625612187 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O24 5.494233672 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H4 0.521492441 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al5 7.746827709 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si9 8.565022110 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si10 8.601352930 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O25 8.315524784 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O26 8.754863768 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O27 6.155124454 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O28 4.829856365 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O29 8.302554812 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O30 7.433933328 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H5 7.246674711 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al6 10.354995014 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si11 5.956854805 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si12 6.049520387 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O31 5.763692241 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O32 6.203031225 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O33 8.763291758 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O34 7.438023670 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O35 5.750722269 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O36 4.882100785 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H6 9.854842016 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al7 7.789506595 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si13 6.971312194 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si14 6.934981375 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O37 7.220809520 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O38 6.781470536 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O39 9.381209851 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O40 10.706477939 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O41 7.233779492 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O42 8.102400976 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H7 8.289659593 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al8 5.181339290 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si15 9.579479499 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si16 9.486813917 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O43 9.772642063 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O44 9.333303079 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O45 6.773042546 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O46 8.098310634 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O47 9.785612035 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O48 10.654233519 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H8 5.681492288 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al9 12.906827557 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si17 13.725021957 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si18 13.761352777 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O49 13.475524631 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O50 13.914863616 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O51 11.315124301 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O52 9.989856213 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O53 13.462554660 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O54 12.593933175 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H9 12.406674559 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al10 15.514994861 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si19 11.116854652 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si20 11.209520234 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O55 10.923692089 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O56 11.363031073 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O57 13.923291606 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O58 12.598023517 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O59 10.910722117 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O60 10.042100632 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H10 15.014841863 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al11 12.949506442 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si21 12.131312042 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si22 12.094981222 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O61 12.380809367 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O62 11.941470383 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O63 14.541209698 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O64 15.866477786 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O65 12.393779339 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O66 13.262400824 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H11 13.449659440 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al12 10.341339137 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si23 14.739479346 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si24 14.646813765 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O67 14.932641910 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O68 14.493302926 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O69 11.933042393 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O70 13.258310482 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O71 14.945611882 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O72 15.814233366 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H12 10.841492136 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al13 18.066827404 1.497292339 0.000000000 XXXX 1 ao Al 1.575 +Si25 18.885021804 8.885904024 2.679766593 XXXX 1 st Si 2.100 +Si26 18.921352624 2.867020152 2.686199476 XXXX 1 st Si 2.100 +O73 18.635524479 -0.004862688 1.061430252 XXXX 1 ob O -1.050 +O74 19.074863463 2.739521172 1.064187192 XXXX 1 ob O -1.050 +O75 16.475124148 1.708058368 0.993425143 XXXX 1 oh O -0.950 +O76 15.149856060 3.423343273 3.298245183 XXXX 1 ob O -1.050 +O77 18.622554507 1.402537899 3.293650032 XXXX 1 ob O -1.050 +O78 17.753933023 3.907815288 3.055632561 XXXX 1 ob O -1.050 +H13 17.566674406 1.701199854 1.194847627 XXXX 1 ho H 0.425 +Al14 20.674994709 5.980203650 0.000000000 XXXX 1 ao Al 1.575 +Si27 16.276854500 4.402992713 2.679766593 XXXX 1 st Si 2.100 +Si28 16.369520082 7.349931463 2.686199476 XXXX 1 st Si 2.100 +O79 16.083691936 4.478048622 1.061430252 XXXX 1 ob O -1.050 +O80 16.523030920 7.222432482 1.064187192 XXXX 1 ob O -1.050 +O81 19.083291453 6.190969679 0.993425143 XXXX 1 oh O -0.950 +O82 17.758023365 7.906254584 3.298245183 XXXX 1 ob O -1.050 +O83 16.070721964 5.885449210 3.293650032 XXXX 1 ob O -1.050 +O84 15.202100480 8.390726598 3.055632561 XXXX 1 ob O -1.050 +H14 20.174841711 6.184111165 1.194847627 XXXX 1 ho H 0.425 +Al15 18.109506289 7.468530282 -0.000000000 XXXX 1 ao Al 1.575 +Si29 17.291311889 0.079918597 -2.679766593 XXXX 1 st Si 2.100 +Si30 17.254981069 6.098802469 -2.686199476 XXXX 1 st Si 2.100 +O85 17.540809215 8.970685310 -1.061430252 XXXX 1 ob O -1.050 +O86 17.101470231 6.226301450 -1.064187192 XXXX 1 ob O -1.050 +O87 19.701209545 7.257764253 -0.993425143 XXXX 1 oh O -0.950 +O88 21.026477634 5.542479348 -3.298245183 XXXX 1 ob O -1.050 +O89 17.553779187 7.563284723 -3.293650032 XXXX 1 ob O -1.050 +O90 18.422400671 5.058007334 -3.055632561 XXXX 1 ob O -1.050 +H15 18.609659288 7.264622768 -1.194847627 XXXX 1 ho H 0.425 +Al16 15.501338985 2.985618971 -0.000000000 XXXX 1 ao Al 1.575 +Si31 19.899479194 4.562829908 -2.679766593 XXXX 1 st Si 2.100 +Si32 19.806813612 1.615891159 -2.686199476 XXXX 1 st Si 2.100 +O91 20.092641758 4.487773999 -1.061430252 XXXX 1 ob O -1.050 +O92 19.653302774 1.743390139 -1.064187192 XXXX 1 ob O -1.050 +O93 17.093042241 2.774852942 -0.993425143 XXXX 1 oh O -0.950 +O94 18.418310329 1.059568038 -3.298245183 XXXX 1 ob O -1.050 +O95 20.105611729 3.080373412 -3.293650032 XXXX 1 ob O -1.050 +O96 20.974233214 0.575096023 -3.055632561 XXXX 1 ob O -1.050 +H16 16.001491983 2.781711457 -1.194847627 XXXX 1 ho H 0.425 +Al17 2.643162624 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si33 3.461357024 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si34 3.497687844 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O97 3.211859698 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O98 3.651198683 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O99 1.051459368 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O100 -0.273808720 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O101 3.198889727 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O102 2.330268242 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H17 2.143009626 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al18 5.251329928 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si35 0.853189719 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si36 0.945855301 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O103 0.660027156 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O104 1.099366140 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O105 3.659626673 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O106 2.334358584 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O107 0.647057184 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O108 -0.221564301 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H18 4.751176930 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al19 2.685841509 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si37 1.867647109 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si38 1.831316289 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O109 2.117144434 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O110 1.677805450 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O111 4.277544765 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O112 5.602812853 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O113 2.130114406 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O114 2.998735891 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H19 3.185994507 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al20 0.077674204 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si39 4.475814413 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si40 4.383148832 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O115 4.668976977 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O116 4.229637993 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O117 1.669377460 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O118 2.994645549 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O119 4.681946949 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O120 5.550568433 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H20 0.577827203 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al21 7.803162471 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si41 8.621356871 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si42 8.657687691 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O121 8.371859546 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O122 8.811198530 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O123 6.211459215 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O124 4.886191127 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O125 8.358889574 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O126 7.490268090 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H21 7.303009473 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al22 10.411329776 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si43 6.013189567 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si44 6.105855149 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O127 5.820027003 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O128 6.259365987 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O129 8.819626520 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O130 7.494358432 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O131 5.807057031 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O132 4.938435547 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H22 9.911176778 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al23 7.845841356 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si45 7.027646956 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si46 6.991316136 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O133 7.277144282 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O134 6.837805298 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O135 9.437544612 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O136 10.762812701 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O137 7.290114254 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O138 8.158735738 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H23 8.345994355 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al24 5.237674052 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si47 9.635814261 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si48 9.543148679 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O139 9.828976825 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O140 9.389637841 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O141 6.829377308 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O142 8.154645396 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O143 9.841946796 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O144 10.710568281 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H24 5.737827050 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al25 12.963162319 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si49 13.781356719 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si50 13.817687539 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O145 13.531859393 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O146 13.971198377 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O147 11.371459063 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O148 10.046190974 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O149 13.518889421 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O150 12.650267937 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H25 12.463009320 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al26 15.571329623 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si51 11.173189414 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si52 11.265854996 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O151 10.980026850 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O152 11.419365835 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O153 13.979626367 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O154 12.654358279 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O155 10.967056879 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O156 10.098435394 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H26 15.071176625 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al27 13.005841204 16.434352904 -0.000000000 XXXX 1 ao Al 1.575 +Si53 12.187646804 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si54 12.151315984 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O157 12.437144129 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O158 11.997805145 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O159 14.597544460 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O160 15.922812548 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O161 12.450114101 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O162 13.318735585 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H27 13.505994202 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al28 10.397673899 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si55 14.795814108 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si56 14.703148527 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O163 14.988976672 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O164 14.549637688 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O165 11.989377155 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O166 13.314645243 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O167 15.001946644 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O168 15.870568128 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H28 10.897826897 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al29 18.123162166 10.463114961 0.000000000 XXXX 1 ao Al 1.575 +Si57 18.941356566 17.851726646 2.679766593 XXXX 1 st Si 2.100 +Si58 18.977687386 11.832842774 2.686199476 XXXX 1 st Si 2.100 +O169 18.691859241 8.960959933 1.061430252 XXXX 1 ob O -1.050 +O170 19.131198225 11.705343793 1.064187192 XXXX 1 ob O -1.050 +O171 16.531458910 10.673880990 0.993425143 XXXX 1 oh O -0.950 +O172 15.206190822 12.389165895 3.298245183 XXXX 1 ob O -1.050 +O173 18.678889269 10.368360521 3.293650032 XXXX 1 ob O -1.050 +O174 17.810267784 12.873637909 3.055632561 XXXX 1 ob O -1.050 +H29 17.623009168 10.667022476 1.194847627 XXXX 1 ho H 0.425 +Al30 20.731329471 14.946026272 0.000000000 XXXX 1 ao Al 1.575 +Si59 16.333189262 13.368815335 2.679766593 XXXX 1 st Si 2.100 +Si60 16.425854843 16.315754084 2.686199476 XXXX 1 st Si 2.100 +O175 16.140026698 13.443871244 1.061430252 XXXX 1 ob O -1.050 +O176 16.579365682 16.188255104 1.064187192 XXXX 1 ob O -1.050 +O177 19.139626215 15.156792301 0.993425143 XXXX 1 oh O -0.950 +O178 17.814358126 16.872077205 3.298245183 XXXX 1 ob O -1.050 +O179 16.127056726 14.851271831 3.293650032 XXXX 1 ob O -1.050 +O180 15.258435242 17.356549220 3.055632561 XXXX 1 ob O -1.050 +H30 20.231176472 15.149933786 1.194847627 XXXX 1 ho H 0.425 +Al31 18.165841051 16.434352904 0.000000000 XXXX 1 ao Al 1.575 +Si61 17.347646651 9.045741219 -2.679766593 XXXX 1 st Si 2.100 +Si62 17.311315831 15.064625091 -2.686199476 XXXX 1 st Si 2.100 +O181 17.597143977 17.936507931 -1.061430252 XXXX 1 ob O -1.050 +O182 17.157804993 15.192124071 -1.064187192 XXXX 1 ob O -1.050 +O183 19.757544307 16.223586875 -0.993425143 XXXX 1 oh O -0.950 +O184 21.082812395 14.508301970 -3.298245183 XXXX 1 ob O -1.050 +O185 17.610113948 16.529107344 -3.293650032 XXXX 1 ob O -1.050 +O186 18.478735433 14.023829955 -3.055632561 XXXX 1 ob O -1.050 +H31 18.665994050 16.230445389 -1.194847627 XXXX 1 ho H 0.425 +Al32 15.557673747 11.951441593 -0.000000000 XXXX 1 ao Al 1.575 +Si63 19.955813956 13.528652530 -2.679766593 XXXX 1 st Si 2.100 +Si64 19.863148374 10.581713780 -2.686199476 XXXX 1 st Si 2.100 +O187 20.148976519 13.453596621 -1.061430252 XXXX 1 ob O -1.050 +O188 19.709637535 10.709212761 -1.064187192 XXXX 1 ob O -1.050 +O189 17.149377003 11.740675564 -0.993425143 XXXX 1 oh O -0.950 +O190 18.474645091 10.025390659 -3.298245183 XXXX 1 ob O -1.050 +O191 20.161946491 12.046196033 -3.293650032 XXXX 1 ob O -1.050 +O192 21.030567976 9.540918645 -3.055632561 XXXX 1 ob O -1.050 +H32 16.057826745 11.747534078 -1.194847627 XXXX 1 ho H 0.425 +Al33 2.699497386 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si65 3.517691786 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si66 3.554022606 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O193 3.268194460 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O194 3.707533444 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O195 1.107794130 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O196 -0.217473959 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O197 3.255224488 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O198 2.386603004 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H33 2.199344387 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al34 5.307664690 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si67 0.909524481 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si68 1.002190063 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O199 0.716361917 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O200 1.155700902 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O201 3.715961434 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O202 2.390693346 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O203 0.703391946 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O204 -0.165229539 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H34 4.807511692 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al35 2.742176271 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si69 1.923981871 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si70 1.887651051 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O205 2.173479196 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O206 1.734140212 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O207 4.333879527 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O208 5.659147615 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O209 2.186449168 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O210 3.055070652 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H35 3.242329269 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al36 0.134008966 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si71 4.532149175 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si72 4.439483594 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O211 4.725311739 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O212 4.285972755 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O213 1.725712222 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O214 3.050980310 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O215 4.738281711 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O216 5.606903195 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H36 0.634161964 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al37 7.859497233 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si73 8.677691633 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si74 8.714022453 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O217 8.428194308 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O218 8.867533292 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O219 6.267793977 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O220 4.942525889 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O221 8.415224336 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O222 7.546602851 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H37 7.359344235 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al38 10.467664538 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si75 6.069524329 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si76 6.162189910 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O223 5.876361765 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O224 6.315700749 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O225 8.875961282 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O226 7.550693193 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O227 5.863391793 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O228 4.994770309 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H38 9.967511539 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al39 7.902176118 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si77 7.083981718 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si78 7.047650898 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O229 7.333479044 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O230 6.894140060 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O231 9.493879374 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O232 10.819147462 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O233 7.346449015 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O234 8.215070500 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H39 8.402329117 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al40 5.294008814 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si79 9.692149023 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si80 9.599483441 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O235 9.885311586 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O236 9.445972602 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O237 6.885712070 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O238 8.210980158 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O239 9.898281558 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O240 10.766903043 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H40 5.794161812 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al41 13.019497080 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si81 13.837691481 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si82 13.874022301 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O241 13.588194155 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O242 14.027533139 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O243 11.427793825 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O244 10.102525736 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O245 13.575224183 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O246 12.706602699 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H41 12.519344082 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al42 15.627664385 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si83 11.229524176 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si84 11.322189758 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O247 11.036361612 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O248 11.475700596 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O249 14.035961129 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O250 12.710693041 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O251 11.023391640 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O252 10.154770156 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H42 15.127511387 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al43 13.062175966 25.400175525 -0.000000000 XXXX 1 ao Al 1.575 +Si85 12.243981565 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si86 12.207650746 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O253 12.493478891 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O254 12.054139907 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O255 14.653879222 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O256 15.979147310 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O257 12.506448863 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O258 13.375070347 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H43 13.562328964 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al44 10.454008661 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si87 14.852148870 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si88 14.759483288 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O259 15.045311434 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O260 14.605972450 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O261 12.045711917 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O262 13.370980005 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O263 15.058281406 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O264 15.926902890 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H44 10.954161659 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al45 18.179496928 19.428937582 0.000000000 XXXX 1 ao Al 1.575 +Si89 18.997691328 26.817549267 2.679766593 XXXX 1 st Si 2.100 +Si90 19.034022148 20.798665395 2.686199476 XXXX 1 st Si 2.100 +O265 18.748194002 17.926782555 1.061430252 XXXX 1 ob O -1.050 +O266 19.187532987 20.671166415 1.064187192 XXXX 1 ob O -1.050 +O267 16.587793672 19.639703611 0.993425143 XXXX 1 oh O -0.950 +O268 15.262525584 21.354988516 3.298245183 XXXX 1 ob O -1.050 +O269 18.735224031 19.334183142 3.293650032 XXXX 1 ob O -1.050 +O270 17.866602546 21.839460531 3.055632561 XXXX 1 ob O -1.050 +H45 17.679343930 19.632845097 1.194847627 XXXX 1 ho H 0.425 +Al46 20.787664232 23.911848893 0.000000000 XXXX 1 ao Al 1.575 +Si91 16.389524024 22.334637956 2.679766593 XXXX 1 st Si 2.100 +Si92 16.482189605 25.281576706 2.686199476 XXXX 1 st Si 2.100 +O271 16.196361460 22.409693865 1.061430252 XXXX 1 ob O -1.050 +O272 16.635700444 25.154077726 1.064187192 XXXX 1 ob O -1.050 +O273 19.195960977 24.122614922 0.993425143 XXXX 1 oh O -0.950 +O274 17.870692888 25.837899827 3.298245183 XXXX 1 ob O -1.050 +O275 16.183391488 23.817094453 3.293650032 XXXX 1 ob O -1.050 +O276 15.314770003 26.322371841 3.055632561 XXXX 1 ob O -1.050 +H46 20.287511234 24.115756408 1.194847627 XXXX 1 ho H 0.425 +Al47 18.222175813 25.400175525 0.000000000 XXXX 1 ao Al 1.575 +Si93 17.403981413 18.011563840 -2.679766593 XXXX 1 st Si 2.100 +Si94 17.367650593 24.030447712 -2.686199476 XXXX 1 st Si 2.100 +O277 17.653478738 26.902330553 -1.061430252 XXXX 1 ob O -1.050 +O278 17.214139754 24.157946693 -1.064187192 XXXX 1 ob O -1.050 +O279 19.813879069 25.189409496 -0.993425143 XXXX 1 oh O -0.950 +O280 21.139147157 23.474124591 -3.298245183 XXXX 1 ob O -1.050 +O281 17.666448710 25.494929966 -3.293650032 XXXX 1 ob O -1.050 +O282 18.535070195 22.989652577 -3.055632561 XXXX 1 ob O -1.050 +H47 18.722328811 25.196268011 -1.194847627 XXXX 1 ho H 0.425 +Al48 15.614008508 20.917264214 -0.000000000 XXXX 1 ao Al 1.575 +Si95 20.012148717 22.494475151 -2.679766593 XXXX 1 st Si 2.100 +Si96 19.919483136 19.547536402 -2.686199476 XXXX 1 st Si 2.100 +O283 20.205311281 22.419419242 -1.061430252 XXXX 1 ob O -1.050 +O284 19.765972297 19.675035382 -1.064187192 XXXX 1 ob O -1.050 +O285 17.205711764 20.706498185 -0.993425143 XXXX 1 oh O -0.950 +O286 18.530979853 18.991213281 -3.298245183 XXXX 1 ob O -1.050 +O287 20.218281253 21.012018655 -3.293650032 XXXX 1 ob O -1.050 +O288 21.086902737 18.506741266 -3.055632561 XXXX 1 ob O -1.050 +H48 16.114161507 20.713356700 -1.194847627 XXXX 1 ho H 0.425 +Al49 2.755832147 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si97 3.574026548 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si98 3.610357368 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O289 3.324529222 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O290 3.763868206 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O291 1.164128892 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O292 -0.161139197 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O293 3.311559250 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O294 2.442937766 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H49 2.255679149 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al50 5.363999452 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si99 0.965859243 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si100 1.058524825 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O295 0.772696679 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O296 1.212035663 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O297 3.772296196 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O298 2.447028108 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O299 0.759726707 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O300 -0.108894777 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H50 4.863846454 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al51 2.798511033 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si101 1.980316632 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si102 1.943985813 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O301 2.229813958 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O302 1.790474974 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O303 4.390214289 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O304 5.715482377 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O305 2.242783930 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O306 3.111405414 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H51 3.298664031 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al52 0.190343728 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si103 4.588483937 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si104 4.495818355 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O307 4.781646501 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O308 4.342307517 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O309 1.782046984 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O310 3.107315072 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O311 4.794616473 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O312 5.663237957 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H52 0.690496726 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al53 7.915831995 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si105 8.734026395 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si106 8.770357215 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O313 8.484529069 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O314 8.923868054 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O315 6.324128739 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O316 4.998860651 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O317 8.471559098 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O318 7.602937613 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H53 7.415678997 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al54 10.523999299 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si107 6.125859090 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si108 6.218524672 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O319 5.932696527 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O320 6.372035511 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O321 8.932296044 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O322 7.607027955 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O323 5.919726555 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O324 5.051105070 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H54 10.023846301 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al55 7.958510880 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si109 7.140316480 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si110 7.103985660 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O325 7.389813805 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O326 6.950474821 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O327 9.550214136 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O328 10.875482224 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O329 7.402783777 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O330 8.271405262 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H55 8.458663878 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al56 5.350343575 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si111 9.748483784 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si112 9.655818203 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O331 9.941646348 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O332 9.502307364 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O333 6.942046831 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O334 8.267314920 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O335 9.954616320 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O336 10.823237804 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H56 5.850496574 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al57 13.075831842 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si113 13.894026243 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si114 13.930357062 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O337 13.644528917 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O338 14.083867901 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O339 11.484128586 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O340 10.158860498 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O341 13.631558945 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O342 12.762937461 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H57 12.575678844 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al58 15.683999147 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si115 11.285858938 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si116 11.378524520 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O343 11.092696374 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O344 11.532035358 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O345 14.092295891 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O346 12.767027803 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O347 11.079726402 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O348 10.211104918 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H58 15.183846149 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al59 13.118510728 34.365998147 -0.000000000 XXXX 1 ao Al 1.575 +Si117 12.300316327 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si118 12.263985507 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O349 12.549813653 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O350 12.110474669 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O351 14.710213983 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O352 16.035482072 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O353 12.562783625 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O354 13.431405109 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H59 13.618663726 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al60 10.510343423 29.883086836 -0.000000000 XXXX 1 ao Al 1.575 +Si119 14.908483632 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si120 14.815818050 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O355 15.101646196 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O356 14.662307212 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O357 12.102046679 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O358 13.427314767 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O359 15.114616168 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O360 15.983237652 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H60 11.010496421 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al61 18.235831690 28.394760204 0.000000000 XXXX 1 ao Al 1.575 +Si121 19.054026090 35.783371889 2.679766593 XXXX 1 st Si 2.100 +Si122 19.090356910 29.764488017 2.686199476 XXXX 1 st Si 2.100 +O361 18.804528764 26.892605176 1.061430252 XXXX 1 ob O -1.050 +O362 19.243867748 29.636989036 1.064187192 XXXX 1 ob O -1.050 +O363 16.644128434 28.605526233 0.993425143 XXXX 1 oh O -0.950 +O364 15.318860345 30.320811138 3.298245183 XXXX 1 ob O -1.050 +O365 18.791558792 28.300005764 3.293650032 XXXX 1 ob O -1.050 +O366 17.922937308 30.805283152 3.055632561 XXXX 1 ob O -1.050 +H61 17.735678691 28.598667719 1.194847627 XXXX 1 ho H 0.425 +Al62 20.843998994 32.877671515 0.000000000 XXXX 1 ao Al 1.575 +Si123 16.445858785 31.300460578 2.679766593 XXXX 1 st Si 2.100 +Si124 16.538524367 34.247399328 2.686199476 XXXX 1 st Si 2.100 +O367 16.252696221 31.375516487 1.061430252 XXXX 1 ob O -1.050 +O368 16.692035206 34.119900347 1.064187192 XXXX 1 ob O -1.050 +O369 19.252295738 33.088437544 0.993425143 XXXX 1 oh O -0.950 +O370 17.927027650 34.803722448 3.298245183 XXXX 1 ob O -1.050 +O371 16.239726250 32.782917074 3.293650032 XXXX 1 ob O -1.050 +O372 15.371104765 35.288194463 3.055632561 XXXX 1 ob O -1.050 +H62 20.343845996 33.081579029 1.194847627 XXXX 1 ho H 0.425 +Al63 18.278510575 34.365998147 0.000000000 XXXX 1 ao Al 1.575 +Si125 17.460316175 26.977386462 -2.679766593 XXXX 1 st Si 2.100 +Si126 17.423985355 32.996270334 -2.686199476 XXXX 1 st Si 2.100 +O373 17.709813500 35.868153174 -1.061430252 XXXX 1 ob O -1.050 +O374 17.270474516 33.123769314 -1.064187192 XXXX 1 ob O -1.050 +O375 19.870213831 34.155232118 -0.993425143 XXXX 1 oh O -0.950 +O376 21.195481919 32.439947213 -3.298245183 XXXX 1 ob O -1.050 +O377 17.722783472 34.460752587 -3.293650032 XXXX 1 ob O -1.050 +O378 18.591404956 31.955475198 -3.055632561 XXXX 1 ob O -1.050 +H63 18.778663573 34.162090632 -1.194847627 XXXX 1 ho H 0.425 +Al64 15.670343270 29.883086836 0.000000000 XXXX 1 ao Al 1.575 +Si127 20.068483479 31.460297773 -2.679766593 XXXX 1 st Si 2.100 +Si128 19.975817898 28.513359023 -2.686199476 XXXX 1 st Si 2.100 +O379 20.261646043 31.385241864 -1.061430252 XXXX 1 ob O -1.050 +O380 19.822307059 28.640858004 -1.064187192 XXXX 1 ob O -1.050 +O381 17.262046526 29.672320807 -0.993425143 XXXX 1 oh O -0.950 +O382 18.587314614 27.957035902 -3.298245183 XXXX 1 ob O -1.050 +O383 20.274616015 29.977841276 -3.293650032 XXXX 1 ob O -1.050 +O384 21.143237499 27.472563888 -3.055632561 XXXX 1 ob O -1.050 +H64 16.170496269 29.679179321 -1.194847627 XXXX 1 ho H 0.425 +Al65 0.889889112 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si129 1.708083513 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si130 1.744414333 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O385 1.458586187 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O386 1.897925171 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O387 -0.701814143 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O388 -2.027082232 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O389 1.445616215 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O390 0.576994731 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H65 0.389736114 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al66 3.498056417 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si131 -0.900083792 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si132 -0.807418210 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O391 -1.093246356 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O392 -0.653907372 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O393 1.906353161 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O394 0.581085073 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O395 -1.106216328 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O396 -1.974837812 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H66 2.997903419 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al67 0.932567998 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si133 0.114373597 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si134 0.078042778 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O397 0.363870923 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O398 -0.075468061 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O399 2.524271254 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O400 3.849539342 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O401 0.376840895 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O402 1.245462379 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H67 1.432720996 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al68 -1.675599307 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si135 2.722540902 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si136 2.629875320 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O403 2.915703466 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O404 2.476364482 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O405 -0.083896051 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O406 1.241372037 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O407 2.928673438 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O408 3.797294922 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H68 -1.175446309 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al69 6.049888960 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si137 6.868083360 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si138 6.904414180 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O409 6.618586034 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O410 7.057925019 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O411 4.458185704 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O412 3.132917616 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O413 6.605616063 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O414 5.736994578 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H69 5.549735962 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al70 8.658056264 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si139 4.259916056 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si140 4.352581637 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O415 4.066753492 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O416 4.506092476 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O417 7.066353009 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O418 5.741084920 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O419 4.053783520 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O420 3.185162036 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H70 8.157903266 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al71 6.092567845 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si141 5.274373445 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si142 5.238042625 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O421 5.523870771 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O422 5.084531786 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O423 7.684271101 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O424 9.009539189 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O425 5.536840742 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O426 6.405462227 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H71 6.592720843 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al72 3.484400541 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si143 7.882540749 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si144 7.789875168 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O427 8.075703313 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O428 7.636364329 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O429 5.076103796 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O430 6.401371885 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O431 8.088673285 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O432 8.957294769 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H72 3.984553539 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al73 11.209888807 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si145 12.028083208 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si146 12.064414027 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O433 11.778585882 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O434 12.217924866 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O435 9.618185551 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O436 8.292917463 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O437 11.765615910 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O438 10.896994426 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H73 10.709735809 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al74 13.818056112 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si147 9.419915903 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si148 9.512581485 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O439 9.226753339 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O440 9.666092323 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O441 12.226352856 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O442 10.901084768 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O443 9.213783367 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O444 8.345161883 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H74 13.317903114 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al75 11.252567693 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si149 10.434373292 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si150 10.398042472 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O445 10.683870618 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O446 10.244531634 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O447 12.844270948 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O448 14.169539037 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O449 10.696840590 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O450 11.565462074 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H75 11.752720691 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al76 8.644400388 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si151 13.042540597 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si152 12.949875015 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O451 13.235703161 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O452 12.796364177 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O453 10.236103644 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O454 11.561371732 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O455 13.248673133 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O456 14.117294617 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H76 9.144553386 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al77 16.369888655 1.315464043 9.189872068 XXXX 1 ao Al 1.575 +Si153 17.188083055 8.704075727 11.869638662 XXXX 1 st Si 2.100 +Si154 17.224413875 2.685191855 11.876071544 XXXX 1 st Si 2.100 +O457 16.938585729 -0.186690985 10.251302321 XXXX 1 ob O -1.050 +O458 17.377924713 2.557692875 10.254059261 XXXX 1 ob O -1.050 +O459 14.778185399 1.526230072 10.183297212 XXXX 1 oh O -0.950 +O460 13.452917311 3.241514976 12.488117251 XXXX 1 ob O -1.050 +O461 16.925615757 1.220709602 12.483522100 XXXX 1 ob O -1.050 +O462 16.056994273 3.725986991 12.245504630 XXXX 1 ob O -1.050 +H77 15.869735656 1.519371557 10.384719696 XXXX 1 ho H 0.425 +Al78 18.978055959 5.798375353 9.189872068 XXXX 1 ao Al 1.575 +Si155 14.579915750 4.221164417 11.869638662 XXXX 1 st Si 2.100 +Si156 14.672581332 7.168103166 11.876071544 XXXX 1 st Si 2.100 +O463 14.386753187 4.296220326 10.251302321 XXXX 1 ob O -1.050 +O464 14.826092171 7.040604186 10.254059261 XXXX 1 ob O -1.050 +O465 17.386352703 6.009141382 10.183297212 XXXX 1 oh O -0.950 +O466 16.061084615 7.724426287 12.488117251 XXXX 1 ob O -1.050 +O467 14.373783215 5.703620913 12.483522100 XXXX 1 ob O -1.050 +O468 13.505161730 8.208898302 12.245504630 XXXX 1 ob O -1.050 +H78 18.477902961 6.002282868 10.384719696 XXXX 1 ho H 0.425 +Al79 16.412567540 7.286701985 9.189872068 XXXX 1 ao Al 1.575 +Si157 15.594373140 -0.101909699 6.510105475 XXXX 1 st Si 2.100 +Si158 15.558042320 5.916974173 6.503672592 XXXX 1 st Si 2.100 +O469 15.843870465 8.788857013 8.128441816 XXXX 1 ob O -1.050 +O470 15.404531481 6.044473153 8.125684876 XXXX 1 ob O -1.050 +O471 18.004270796 7.075935956 8.196446925 XXXX 1 oh O -0.950 +O472 19.329538884 5.360651052 5.891626886 XXXX 1 ob O -1.050 +O473 15.856840437 7.381456426 5.896222036 XXXX 1 ob O -1.050 +O474 16.725461921 4.876179037 6.134239507 XXXX 1 ob O -1.050 +H79 16.912720538 7.082794471 7.995024441 XXXX 1 ho H 0.425 +Al80 13.804400235 2.803790675 9.189872068 XXXX 1 ao Al 1.575 +Si159 18.202540444 4.381001611 6.510105475 XXXX 1 st Si 2.100 +Si160 18.109874863 1.434062862 6.503672592 XXXX 1 st Si 2.100 +O475 18.395703008 4.305945702 8.128441816 XXXX 1 ob O -1.050 +O476 17.956364024 1.561561842 8.125684876 XXXX 1 ob O -1.050 +O477 15.396103491 2.593024646 8.196446925 XXXX 1 oh O -0.950 +O478 16.721371579 0.877739741 5.891626886 XXXX 1 ob O -1.050 +O479 18.408672980 2.898545115 5.896222036 XXXX 1 ob O -1.050 +O480 19.277294464 0.393267726 6.134239507 XXXX 1 ob O -1.050 +H80 14.304553234 2.599883160 7.995024441 XXXX 1 ho H 0.425 +Al81 0.946223874 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si161 1.764418275 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si162 1.800749094 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O481 1.514920949 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O482 1.954259933 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O483 -0.645479382 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O484 -1.970747470 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O485 1.501950977 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O486 0.633329493 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H81 0.446070876 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al82 3.554391179 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si163 -0.843749030 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si164 -0.751083448 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O487 -1.036911594 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O488 -0.597572610 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O489 1.962687923 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O490 0.637419835 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O491 -1.049881566 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O492 -1.918503050 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H82 3.054238181 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al83 0.988902760 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si165 0.170708359 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si166 0.134377539 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O493 0.420205685 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O494 -0.019133299 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O495 2.580606015 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O496 3.905874104 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O497 0.433175657 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O498 1.301797141 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H83 1.489055758 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al84 -1.619264545 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si167 2.778875664 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si168 2.686210082 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O499 2.972038228 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O500 2.532699244 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O501 -0.027561289 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O502 1.297706799 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O503 2.985008200 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O504 3.853629684 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H84 -1.119111547 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al85 6.106223722 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si169 6.924418122 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si170 6.960748942 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O505 6.674920796 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O506 7.114259780 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O507 4.514520466 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O508 3.189252378 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O509 6.661950824 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O510 5.793329340 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H85 5.606070723 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al86 8.714391026 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si171 4.316250817 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si172 4.408916399 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O511 4.123088254 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O512 4.562427238 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O513 7.122687770 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O514 5.797419682 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O515 4.110118282 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O516 3.241496797 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H86 8.214238028 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al87 6.148902607 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si173 5.330708207 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si174 5.294377387 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O517 5.580205532 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O518 5.140866548 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O519 7.740605863 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O520 9.065873951 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O521 5.593175504 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O522 6.461796988 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H87 6.649055605 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al88 3.540735302 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si175 7.938875511 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si176 7.846209930 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O523 8.132038075 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O524 7.692699091 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O525 5.132438558 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O526 6.457706646 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O527 8.145008047 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O528 9.013629531 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H88 4.040888301 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al89 11.266223569 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si177 12.084417969 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si178 12.120748789 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O529 11.834920644 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O530 12.274259628 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O531 9.674520313 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O532 8.349252225 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O533 11.821950672 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O534 10.953329188 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H89 10.766070571 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al90 13.874390874 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si179 9.476250665 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si180 9.568916246 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O535 9.283088101 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O536 9.722427085 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O537 12.282687618 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O538 10.957419530 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O539 9.270118129 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O540 8.401496645 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H90 13.374237875 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al91 11.308902454 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si181 10.490708054 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si182 10.454377234 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O541 10.740205380 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O542 10.300866396 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O543 12.900605710 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O544 14.225873799 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O545 10.753175352 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O546 11.621796836 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H91 11.809055453 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al92 8.700735150 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si183 13.098875359 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si184 13.006209777 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O547 13.292037923 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O548 12.852698938 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O549 10.292438406 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O550 11.617706494 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O551 13.305007894 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O552 14.173629379 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H92 9.200888148 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al93 16.426223417 10.281286664 9.189872068 XXXX 1 ao Al 1.575 +Si185 17.244417817 17.669898349 11.869638662 XXXX 1 st Si 2.100 +Si186 17.280748637 11.651014477 11.876071544 XXXX 1 st Si 2.100 +O553 16.994920491 8.779131636 10.251302321 XXXX 1 ob O -1.050 +O554 17.434259475 11.523515496 10.254059261 XXXX 1 ob O -1.050 +O555 14.834520161 10.492052693 10.183297212 XXXX 1 oh O -0.950 +O556 13.509252072 12.207337598 12.488117251 XXXX 1 ob O -1.050 +O557 16.981950519 10.186532224 12.483522100 XXXX 1 ob O -1.050 +O558 16.113329035 12.691809612 12.245504630 XXXX 1 ob O -1.050 +H93 15.926070418 10.485194179 10.384719696 XXXX 1 ho H 0.425 +Al94 19.034390721 14.764197975 9.189872068 XXXX 1 ao Al 1.575 +Si187 14.636250512 13.186987038 11.869638662 XXXX 1 st Si 2.100 +Si188 14.728916094 16.133925788 11.876071544 XXXX 1 st Si 2.100 +O559 14.443087948 13.262042947 10.251302321 XXXX 1 ob O -1.050 +O560 14.882426932 16.006426807 10.254059261 XXXX 1 ob O -1.050 +O561 17.442687465 14.974964004 10.183297212 XXXX 1 oh O -0.950 +O562 16.117419377 16.690248909 12.488117251 XXXX 1 ob O -1.050 +O563 14.430117977 14.669443535 12.483522100 XXXX 1 ob O -1.050 +O564 13.561496492 17.174720923 12.245504630 XXXX 1 ob O -1.050 +H94 18.534237723 14.968105490 10.384719696 XXXX 1 ho H 0.425 +Al95 16.468902302 16.252524607 9.189872068 XXXX 1 ao Al 1.575 +Si189 15.650707901 8.863912922 6.510105475 XXXX 1 st Si 2.100 +Si190 15.614377082 14.882796794 6.503672592 XXXX 1 st Si 2.100 +O565 15.900205227 17.754679635 8.128441816 XXXX 1 ob O -1.050 +O566 15.460866243 15.010295775 8.125684876 XXXX 1 ob O -1.050 +O567 18.060605558 16.041758578 8.196446925 XXXX 1 oh O -0.950 +O568 19.385873646 14.326473673 5.891626886 XXXX 1 ob O -1.050 +O569 15.913175199 16.347279047 5.896222036 XXXX 1 ob O -1.050 +O570 16.781796683 13.842001659 6.134239507 XXXX 1 ob O -1.050 +H95 16.969055300 16.048617092 7.995024441 XXXX 1 ho H 0.425 +Al96 13.860734997 11.769613296 9.189872068 XXXX 1 ao Al 1.575 +Si191 18.258875206 13.346824233 6.510105475 XXXX 1 st Si 2.100 +Si192 18.166209624 10.399885483 6.503672592 XXXX 1 st Si 2.100 +O571 18.452037770 13.271768324 8.128441816 XXXX 1 ob O -1.050 +O572 18.012698786 10.527384464 8.125684876 XXXX 1 ob O -1.050 +O573 15.452438253 11.558847267 8.196446925 XXXX 1 oh O -0.950 +O574 16.777706341 9.843562362 5.891626886 XXXX 1 ob O -1.050 +O575 18.465007742 11.864367737 5.896222036 XXXX 1 ob O -1.050 +O576 19.333629226 9.359090348 6.134239507 XXXX 1 ob O -1.050 +H96 14.360887995 11.565705782 7.995024441 XXXX 1 ho H 0.425 +Al97 1.002558636 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si193 1.820753036 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si194 1.857083856 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O577 1.571255711 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O578 2.010594695 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O579 -0.589144620 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O580 -1.914412708 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O581 1.558285739 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O582 0.689664255 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H97 0.502405638 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al98 3.610725941 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si195 -0.787414268 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si196 -0.694748687 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O583 -0.980576832 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O584 -0.541237848 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O585 2.019022685 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O586 0.693754597 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O587 -0.993546804 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O588 -1.862168288 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H98 3.110572942 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al99 1.045237521 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si197 0.227043121 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si198 0.190712301 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O589 0.476540447 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O590 0.037201463 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O591 2.636940777 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O592 3.962208865 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O593 0.489510419 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O594 1.358131903 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H99 1.545390520 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al100 -1.562929783 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si199 2.835210426 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si200 2.742544844 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O595 3.028372990 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O596 2.589034005 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O597 0.028773473 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O598 1.354041561 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O599 3.041342961 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O600 3.909964446 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H100 -1.062776785 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al101 6.162558483 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si201 6.980752884 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si202 7.017083704 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O601 6.731255558 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O602 7.170594542 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O603 4.570855228 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O604 3.245587139 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O605 6.718285586 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O606 5.849664102 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H101 5.662405485 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al102 8.770725788 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si203 4.372585579 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si204 4.465251161 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O607 4.179423015 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O608 4.618761999 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O609 7.179022532 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O610 5.853754444 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O611 4.166453043 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O612 3.297831559 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H102 8.270572790 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al103 6.205237369 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si205 5.387042968 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si206 5.350712149 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O613 5.636540294 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O614 5.197201310 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O615 7.796940625 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O616 9.122208713 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O617 5.649510266 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O618 6.518131750 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H103 6.705390367 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al104 3.597070064 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si207 7.995210273 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si208 7.902544691 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O619 8.188372837 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O620 7.749033853 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O621 5.188773320 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O622 6.514041408 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O623 8.201342809 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O624 9.069964293 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H104 4.097223062 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al105 11.322558331 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si209 12.140752731 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si210 12.177083551 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O625 11.891255406 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O626 12.330594390 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O627 9.730855075 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O628 8.405586987 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O629 11.878285434 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O630 11.009663949 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H105 10.822405333 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al106 13.930725636 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si211 9.532585427 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si212 9.625251008 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O631 9.339422863 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O632 9.778761847 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O633 12.339022380 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O634 11.013754291 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O635 9.326452891 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O636 8.457831407 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H106 13.430572637 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al107 11.365237216 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si213 10.547042816 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si214 10.510711996 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O637 10.796540142 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O638 10.357201157 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O639 12.956940472 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O640 14.282208560 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O641 10.809510113 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O642 11.678131598 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H107 11.865390214 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al108 8.757069912 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si215 13.155210121 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si216 13.062544539 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O643 13.348372684 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O644 12.909033700 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O645 10.348773167 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O646 11.674041256 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O647 13.361342656 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O648 14.229964141 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H108 9.257222910 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al109 16.482558178 19.247109286 9.189872068 XXXX 1 ao Al 1.575 +Si217 17.300752579 26.635720970 11.869638662 XXXX 1 st Si 2.100 +Si218 17.337083398 20.616837098 11.876071544 XXXX 1 st Si 2.100 +O649 17.051255253 17.744954258 10.251302321 XXXX 1 ob O -1.050 +O650 17.490594237 20.489338118 10.254059261 XXXX 1 ob O -1.050 +O651 14.890854922 19.457875315 10.183297212 XXXX 1 oh O -0.950 +O652 13.565586834 21.173160219 12.488117251 XXXX 1 ob O -1.050 +O653 17.038285281 19.152354845 12.483522100 XXXX 1 ob O -1.050 +O654 16.169663797 21.657632234 12.245504630 XXXX 1 ob O -1.050 +H109 15.982405180 19.451016800 10.384719696 XXXX 1 ho H 0.425 +Al110 19.090725483 23.730020596 9.189872068 XXXX 1 ao Al 1.575 +Si219 14.692585274 22.152809660 11.869638662 XXXX 1 st Si 2.100 +Si220 14.785250856 25.099748409 11.876071544 XXXX 1 st Si 2.100 +O655 14.499422710 22.227865569 10.251302321 XXXX 1 ob O -1.050 +O656 14.938761694 24.972249429 10.254059261 XXXX 1 ob O -1.050 +O657 17.499022227 23.940786625 10.183297212 XXXX 1 oh O -0.950 +O658 16.173754139 25.656071530 12.488117251 XXXX 1 ob O -1.050 +O659 14.486452738 23.635266156 12.483522100 XXXX 1 ob O -1.050 +O660 13.617831254 26.140543545 12.245504630 XXXX 1 ob O -1.050 +H110 18.590572485 23.933928111 10.384719696 XXXX 1 ho H 0.425 +Al111 16.525237064 25.218347228 9.189872068 XXXX 1 ao Al 1.575 +Si221 15.707042663 17.829735544 6.510105475 XXXX 1 st Si 2.100 +Si222 15.670711843 23.848619416 6.503672592 XXXX 1 st Si 2.100 +O661 15.956539989 26.720502256 8.128441816 XXXX 1 ob O -1.050 +O662 15.517201005 23.976118396 8.125684876 XXXX 1 ob O -1.050 +O663 18.116940319 25.007581199 8.196446925 XXXX 1 oh O -0.950 +O664 19.442208408 23.292296295 5.891626886 XXXX 1 ob O -1.050 +O665 15.969509961 25.313101669 5.896222036 XXXX 1 ob O -1.050 +O666 16.838131445 22.807824280 6.134239507 XXXX 1 ob O -1.050 +H111 17.025390062 25.014439714 7.995024441 XXXX 1 ho H 0.425 +Al112 13.917069759 20.735435918 9.189872068 XXXX 1 ao Al 1.575 +Si223 18.315209968 22.312646854 6.510105475 XXXX 1 st Si 2.100 +Si224 18.222544386 19.365708105 6.503672592 XXXX 1 st Si 2.100 +O667 18.508372532 22.237590945 8.128441816 XXXX 1 ob O -1.050 +O668 18.069033548 19.493207085 8.125684876 XXXX 1 ob O -1.050 +O669 15.508773015 20.524669889 8.196446925 XXXX 1 oh O -0.950 +O670 16.834041103 18.809384984 5.891626886 XXXX 1 ob O -1.050 +O671 18.521342504 20.830190358 5.896222036 XXXX 1 ob O -1.050 +O672 19.389963988 18.324912969 6.134239507 XXXX 1 ob O -1.050 +H112 14.417222757 20.531528403 7.995024441 XXXX 1 ho H 0.425 +Al113 1.058893398 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si225 1.877087798 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si226 1.913418618 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O673 1.627590473 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O674 2.066929457 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O675 -0.532809858 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O676 -1.858077946 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O677 1.614620501 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O678 0.745999016 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H113 0.558740400 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al114 3.667060703 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si227 -0.731079506 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si228 -0.638413925 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O679 -0.924242070 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O680 -0.484903086 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O681 2.075357447 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O682 0.750089358 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O683 -0.937212042 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O684 -1.805833526 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H114 3.166907704 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al115 1.101572283 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si229 0.283377883 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si230 0.247047063 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O685 0.532875209 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O686 0.093536224 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O687 2.693275539 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O688 4.018543627 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O689 0.545845180 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O690 1.414466665 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H115 1.601725281 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al116 -1.506595021 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si231 2.891545187 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si232 2.798879606 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O691 3.084707751 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O692 2.645368767 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O693 0.085108234 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O694 1.410376323 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O695 3.097677723 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O696 3.966299207 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H116 -1.006442023 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al117 6.218893245 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si233 7.037087646 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si234 7.073418465 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O697 6.787590320 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O698 7.226929304 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O699 4.627189989 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O700 3.301921901 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O701 6.774620348 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O702 5.905998864 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H117 5.718740247 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al118 8.827060550 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si235 4.428920341 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si236 4.521585923 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O703 4.235757777 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O704 4.675096761 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O705 7.235357294 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O706 5.910089206 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O707 4.222787805 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O708 3.354166321 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H118 8.326907552 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al119 6.261572131 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si237 5.443377730 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si238 5.407046910 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O709 5.692875056 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O710 5.253536072 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O711 7.853275386 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O712 9.178543475 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O713 5.705845028 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O714 6.574466512 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H119 6.761725129 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al120 3.653404826 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si239 8.051545035 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si240 7.958879453 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O715 8.244707599 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O716 7.805368615 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O717 5.245108082 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O718 6.570376170 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O719 8.257677571 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O720 9.126299055 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H120 4.153557824 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al121 11.378893093 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si241 12.197087493 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si242 12.233418313 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O721 11.947590167 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O722 12.386929151 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O723 9.787189837 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O724 8.461921749 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O725 11.934620196 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O726 11.065998711 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H121 10.878740094 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al122 13.987060397 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si243 9.588920188 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si244 9.681585770 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O727 9.395757625 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O728 9.835096609 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O729 12.395357141 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O730 11.070089053 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O731 9.382787653 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O732 8.514166168 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H122 13.486907399 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al123 11.421571978 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si245 10.603377578 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si246 10.567046758 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O733 10.852874903 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O734 10.413535919 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O735 13.013275234 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O736 14.338543322 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O737 10.865844875 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O738 11.734466360 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H123 11.921724976 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al124 8.813404673 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si247 13.211544882 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si248 13.118879301 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O739 13.404707446 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O740 12.965368462 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O741 10.405107929 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O742 11.730376018 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O743 13.417677418 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O744 14.286298902 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H124 9.313557672 29.497351025 7.995024441 XXXX 1 ho H 0.425 +Al125 16.538892940 28.212931907 9.189872068 XXXX 1 ao Al 1.575 +Si249 17.357087340 35.601543592 11.869638662 XXXX 1 st Si 2.100 +Si250 17.393418160 29.582659720 11.876071544 XXXX 1 st Si 2.100 +O745 17.107590015 26.710776879 10.251302321 XXXX 1 ob O -1.050 +O746 17.546928999 29.455160740 10.254059261 XXXX 1 ob O -1.050 +O747 14.947189684 28.423697936 10.183297212 XXXX 1 oh O -0.950 +O748 13.621921596 30.138982841 12.488117251 XXXX 1 ob O -1.050 +O749 17.094620043 28.118177467 12.483522100 XXXX 1 ob O -1.050 +O750 16.225998559 30.623454855 12.245504630 XXXX 1 ob O -1.050 +H125 16.038739942 28.416839422 10.384719696 XXXX 1 ho H 0.425 +Al126 19.147060245 32.695843218 9.189872068 XXXX 1 ao Al 1.575 +Si251 14.748920036 31.118632281 11.869638662 XXXX 1 st Si 2.100 +Si252 14.841585617 34.065571031 11.876071544 XXXX 1 st Si 2.100 +O751 14.555757472 31.193688190 10.251302321 XXXX 1 ob O -1.050 +O752 14.995096456 33.938072050 10.254059261 XXXX 1 ob O -1.050 +O753 17.555356989 32.906609247 10.183297212 XXXX 1 oh O -0.950 +O754 16.230088901 34.621894152 12.488117251 XXXX 1 ob O -1.050 +O755 14.542787500 32.601088778 12.483522100 XXXX 1 ob O -1.050 +O756 13.674166016 35.106366166 12.245504630 XXXX 1 ob O -1.050 +H126 18.646907247 32.899750733 10.384719696 XXXX 1 ho H 0.425 +Al127 16.581571825 34.184169850 9.189872068 XXXX 1 ao Al 1.575 +Si253 15.763377425 26.795558165 6.510105475 XXXX 1 st Si 2.100 +Si254 15.727046605 32.814442037 6.503672592 XXXX 1 st Si 2.100 +O757 16.012874751 35.686324878 8.128441816 XXXX 1 ob O -1.050 +O758 15.573535767 32.941941018 8.125684876 XXXX 1 ob O -1.050 +O759 18.173275081 33.973403821 8.196446925 XXXX 1 oh O -0.950 +O760 19.498543170 32.258118916 5.891626886 XXXX 1 ob O -1.050 +O761 16.025844723 34.278924290 5.896222036 XXXX 1 ob O -1.050 +O762 16.894466207 31.773646902 6.134239507 XXXX 1 ob O -1.050 +H127 17.081724824 33.980262335 7.995024441 XXXX 1 ho H 0.425 +Al128 13.973404521 29.701258539 9.189872068 XXXX 1 ao Al 1.575 +Si255 18.371544730 31.278469476 6.510105475 XXXX 1 st Si 2.100 +Si256 18.278879148 28.331530726 6.503672592 XXXX 1 st Si 2.100 +O763 18.564707294 31.203413567 8.128441816 XXXX 1 ob O -1.050 +O764 18.125368309 28.459029707 8.125684876 XXXX 1 ob O -1.050 +O765 15.565107777 29.490492510 8.196446925 XXXX 1 oh O -0.950 +O766 16.890375865 27.775207605 5.891626886 XXXX 1 ob O -1.050 +O767 18.577677265 29.796012980 5.896222036 XXXX 1 ob O -1.050 +O768 19.446298750 27.290735591 6.134239507 XXXX 1 ob O -1.050 +H128 14.473557519 29.497351025 7.995024441 XXXX 1 ho H 0.425 +end +end diff --git a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf index 8e33b467dc..a7eb5e6165 100644 --- a/tools/msi2lmp/test/PyAC_bulk-clayff.mdf +++ b/tools/msi2lmp/test/PyAC_bulk-clayff.mdf @@ -1,1308 +1,1308 @@ -!BIOSYM molecular_data 4 - -!Date: Mon Jul 15 01:18:03 2013 Materials Studio Generated MDF file - -#topology - -@column 1 element -@column 2 atom_type -@column 3 charge_group -@column 4 isotope -@column 5 formal_charge -@column 6 charge -@column 7 switching_atom -@column 8 oop_flag -@column 9 chirality_flag -@column 10 occupancy -@column 11 xray_temp_factor -@column 12 connections - -@molecule AluminiumPhyllop - -XXXX_1:Al1 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si1 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si2 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O1 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O2 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O3 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H1 -XXXX_1:O4 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O5 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O6 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H1 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O3 -XXXX_1:Al2 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si3 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si4 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O7 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O8 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O9 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H2 -XXXX_1:O10 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O11 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O12 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H2 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O9 -XXXX_1:Al3 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si5 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si6 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O13 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O14 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O15 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H3 -XXXX_1:O16 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O17 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O18 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H3 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O15 -XXXX_1:Al4 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si7 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si8 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O19 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O20 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O21 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H4 -XXXX_1:O22 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O23 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O24 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H4 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O21 -XXXX_1:Al5 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si9 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si10 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O25 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O26 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O27 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H5 -XXXX_1:O28 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O29 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O30 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H5 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O27 -XXXX_1:Al6 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si11 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si12 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O31 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O32 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O33 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H6 -XXXX_1:O34 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O35 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O36 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H6 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O33 -XXXX_1:Al7 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si13 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si14 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O37 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O38 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O39 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H7 -XXXX_1:O40 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O41 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O42 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H7 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O39 -XXXX_1:Al8 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si15 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si16 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O43 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O44 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O45 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H8 -XXXX_1:O46 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O47 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O48 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H8 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O45 -XXXX_1:Al9 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si17 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si18 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O49 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O50 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O51 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H9 -XXXX_1:O52 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O53 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O54 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H9 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O51 -XXXX_1:Al10 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si19 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si20 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O55 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O56 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O57 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H10 -XXXX_1:O58 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O59 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O60 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H10 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O57 -XXXX_1:Al11 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si21 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si22 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O61 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O62 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O63 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H11 -XXXX_1:O64 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O65 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O66 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H11 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O63 -XXXX_1:Al12 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si23 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si24 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O67 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O68 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O69 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H12 -XXXX_1:O70 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O71 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O72 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H12 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O69 -XXXX_1:Al13 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si25 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si26 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O73 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O74 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O75 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H13 -XXXX_1:O76 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O77 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O78 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H13 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O75 -XXXX_1:Al14 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si27 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si28 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O79 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O80 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O81 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H14 -XXXX_1:O82 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O83 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O84 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H14 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O81 -XXXX_1:Al15 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si29 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si30 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O85 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O86 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O87 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H15 -XXXX_1:O88 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O89 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O90 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H15 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O87 -XXXX_1:Al16 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si31 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si32 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O91 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O92 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O93 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H16 -XXXX_1:O94 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O95 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O96 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H16 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O93 -XXXX_1:Al17 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si33 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si34 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O97 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O98 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O99 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H17 -XXXX_1:O100 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O101 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O102 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H17 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O99 -XXXX_1:Al18 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si35 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si36 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O103 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O104 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O105 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H18 -XXXX_1:O106 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O107 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O108 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H18 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O105 -XXXX_1:Al19 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si37 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si38 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O109 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O110 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O111 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H19 -XXXX_1:O112 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O113 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O114 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H19 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O111 -XXXX_1:Al20 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si39 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si40 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O115 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O116 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O117 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H20 -XXXX_1:O118 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O119 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O120 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H20 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O117 -XXXX_1:Al21 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si41 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si42 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O121 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O122 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O123 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H21 -XXXX_1:O124 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O125 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O126 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H21 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O123 -XXXX_1:Al22 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si43 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si44 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O127 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O128 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O129 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H22 -XXXX_1:O130 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O131 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O132 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H22 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O129 -XXXX_1:Al23 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si45 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si46 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O133 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O134 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O135 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H23 -XXXX_1:O136 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O137 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O138 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H23 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O135 -XXXX_1:Al24 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si47 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si48 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O139 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O140 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O141 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H24 -XXXX_1:O142 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O143 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O144 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H24 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O141 -XXXX_1:Al25 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si49 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si50 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O145 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O146 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O147 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H25 -XXXX_1:O148 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O149 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O150 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H25 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O147 -XXXX_1:Al26 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si51 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si52 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O151 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O152 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O153 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H26 -XXXX_1:O154 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O155 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O156 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H26 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O153 -XXXX_1:Al27 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si53 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si54 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O157 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O158 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O159 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H27 -XXXX_1:O160 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O161 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O162 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H27 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O159 -XXXX_1:Al28 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si55 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si56 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O163 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O164 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O165 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H28 -XXXX_1:O166 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O167 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O168 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H28 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O165 -XXXX_1:Al29 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si57 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si58 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O169 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O170 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O171 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H29 -XXXX_1:O172 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O173 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O174 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H29 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O171 -XXXX_1:Al30 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si59 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si60 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O175 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O176 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O177 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H30 -XXXX_1:O178 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O179 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O180 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H30 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O177 -XXXX_1:Al31 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si61 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si62 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O181 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O182 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O183 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H31 -XXXX_1:O184 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O185 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O186 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H31 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O183 -XXXX_1:Al32 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si63 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si64 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O187 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O188 O ob ? 0 2- -1.0500 0 0 8 1.0000 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ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O231 -XXXX_1:Al40 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si79 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si80 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O235 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O236 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O237 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H40 -XXXX_1:O238 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O239 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O240 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H40 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O237 -XXXX_1:Al41 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si81 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si82 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O241 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O242 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O243 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H41 -XXXX_1:O244 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O245 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O246 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H41 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O243 -XXXX_1:Al42 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si83 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si84 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O247 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O248 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O249 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H42 -XXXX_1:O250 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O251 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O252 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H42 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O249 -XXXX_1:Al43 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si85 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si86 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O253 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O254 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O255 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H43 -XXXX_1:O256 O ob ? 0 2- 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-XXXX_1:O267 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H45 -XXXX_1:O268 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O269 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O270 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H45 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O267 -XXXX_1:Al46 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si91 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si92 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O271 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O272 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O273 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H46 -XXXX_1:O274 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O275 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O276 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H46 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O273 -XXXX_1:Al47 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si93 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si94 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O277 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O278 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O279 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H47 -XXXX_1:O280 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O281 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O282 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H47 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O279 -XXXX_1:Al48 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si95 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si96 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O283 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O284 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O285 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H48 -XXXX_1:O286 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O287 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O288 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H48 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O285 -XXXX_1:Al49 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si97 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si98 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O289 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O290 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O291 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H49 -XXXX_1:O292 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O293 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O294 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H49 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O291 -XXXX_1:Al50 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si99 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si100 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O295 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O296 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O297 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H50 -XXXX_1:O298 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O299 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O300 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H50 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O297 -XXXX_1:Al51 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si101 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si102 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O301 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O302 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O303 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H51 -XXXX_1:O304 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O305 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O306 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H51 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O303 -XXXX_1:Al52 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si103 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si104 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O307 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O308 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O309 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H52 -XXXX_1:O310 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O311 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O312 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H52 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O309 -XXXX_1:Al53 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si105 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si106 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O313 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O314 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O315 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H53 -XXXX_1:O316 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O317 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O318 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H53 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O315 -XXXX_1:Al54 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si107 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si108 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O319 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O320 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O321 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H54 -XXXX_1:O322 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O323 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O324 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H54 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O321 -XXXX_1:Al55 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si109 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si110 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O325 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O326 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O327 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H55 -XXXX_1:O328 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O329 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O330 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H55 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O327 -XXXX_1:Al56 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si111 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si112 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O331 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O332 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O333 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H56 -XXXX_1:O334 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O335 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O336 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H56 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O333 -XXXX_1:Al57 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si113 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si114 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O337 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O338 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O339 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H57 -XXXX_1:O340 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O341 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O342 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H57 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O339 -XXXX_1:Al58 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si115 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si116 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O343 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O344 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O345 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H58 -XXXX_1:O346 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O347 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O348 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H58 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O345 -XXXX_1:Al59 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si117 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si118 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O349 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O350 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O351 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H59 -XXXX_1:O352 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O353 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O354 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H59 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O351 -XXXX_1:Al60 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si119 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si120 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O355 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O356 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O357 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H60 -XXXX_1:O358 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O359 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O360 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H60 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O357 -XXXX_1:Al61 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si121 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si122 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O361 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O362 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O363 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H61 -XXXX_1:O364 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O365 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O366 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H61 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O363 -XXXX_1:Al62 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si123 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si124 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O367 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O368 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O369 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H62 -XXXX_1:O370 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O371 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O372 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H62 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O369 -XXXX_1:Al63 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si125 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si126 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O373 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O374 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O375 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H63 -XXXX_1:O376 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O377 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O378 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H63 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O375 -XXXX_1:Al64 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si127 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si128 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O379 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O380 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O381 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H64 -XXXX_1:O382 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O383 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O384 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H64 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O381 -XXXX_1:Al65 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si129 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si130 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O385 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O386 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O387 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H65 -XXXX_1:O388 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O389 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O390 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H65 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O387 -XXXX_1:Al66 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si131 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si132 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O391 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O392 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O393 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H66 -XXXX_1:O394 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O395 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O396 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H66 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O393 -XXXX_1:Al67 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si133 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si134 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O397 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O398 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O399 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H67 -XXXX_1:O400 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O401 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O402 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H67 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O399 -XXXX_1:Al68 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si135 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si136 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O403 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O404 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O405 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H68 -XXXX_1:O406 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O407 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O408 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H68 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O405 -XXXX_1:Al69 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si137 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si138 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O409 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O410 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O411 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H69 -XXXX_1:O412 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O413 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O414 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H69 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O411 -XXXX_1:Al70 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si139 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si140 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O415 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O416 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O417 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H70 -XXXX_1:O418 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O419 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O420 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H70 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O417 -XXXX_1:Al71 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si141 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si142 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O421 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O422 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O423 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H71 -XXXX_1:O424 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O425 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O426 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H71 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O423 -XXXX_1:Al72 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si143 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si144 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O427 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O428 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O429 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H72 -XXXX_1:O430 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O431 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O432 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H72 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O429 -XXXX_1:Al73 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si145 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si146 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O433 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O434 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O435 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H73 -XXXX_1:O436 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O437 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O438 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H73 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O435 -XXXX_1:Al74 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si147 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si148 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O439 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O440 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O441 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H74 -XXXX_1:O442 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O443 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O444 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H74 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O441 -XXXX_1:Al75 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si149 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si150 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O445 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O446 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O447 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H75 -XXXX_1:O448 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O449 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O450 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H75 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O447 -XXXX_1:Al76 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si151 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si152 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O451 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O452 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O453 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H76 -XXXX_1:O454 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O455 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O456 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H76 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O453 -XXXX_1:Al77 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si153 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si154 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O457 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O458 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O459 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H77 -XXXX_1:O460 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O461 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O462 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H77 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O459 -XXXX_1:Al78 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si155 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si156 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O463 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O464 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O465 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H78 -XXXX_1:O466 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O467 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O468 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H78 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O465 -XXXX_1:Al79 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si157 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si158 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O469 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O470 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O471 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H79 -XXXX_1:O472 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O473 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O474 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H79 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O471 -XXXX_1:Al80 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si159 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si160 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O475 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O476 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O477 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H80 -XXXX_1:O478 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O479 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O480 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H80 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O477 -XXXX_1:Al81 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si161 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si162 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O481 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O482 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O483 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H81 -XXXX_1:O484 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O485 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O486 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H81 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O483 -XXXX_1:Al82 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si163 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si164 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O487 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O488 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O489 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H82 -XXXX_1:O490 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O491 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O492 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H82 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O489 -XXXX_1:Al83 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si165 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si166 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O493 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O494 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O495 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H83 -XXXX_1:O496 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O497 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O498 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H83 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O495 -XXXX_1:Al84 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si167 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si168 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O499 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O500 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O501 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H84 -XXXX_1:O502 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O503 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O504 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H84 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O501 -XXXX_1:Al85 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si169 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si170 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O505 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O506 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O507 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H85 -XXXX_1:O508 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O509 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O510 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H85 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O507 -XXXX_1:Al86 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si171 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si172 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O511 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O512 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O513 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H86 -XXXX_1:O514 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O515 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O516 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H86 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O513 -XXXX_1:Al87 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si173 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si174 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O517 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O518 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O519 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H87 -XXXX_1:O520 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O521 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O522 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H87 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O519 -XXXX_1:Al88 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si175 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si176 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O523 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O524 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O525 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H88 -XXXX_1:O526 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O527 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O528 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H88 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O525 -XXXX_1:Al89 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si177 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si178 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O529 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O530 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O531 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H89 -XXXX_1:O532 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O533 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O534 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H89 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O531 -XXXX_1:Al90 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si179 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si180 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O535 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O536 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O537 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H90 -XXXX_1:O538 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O539 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O540 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H90 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O537 -XXXX_1:Al91 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si181 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si182 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O541 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O542 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O543 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H91 -XXXX_1:O544 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O545 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O546 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H91 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O543 -XXXX_1:Al92 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si183 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si184 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O547 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O548 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O549 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H92 -XXXX_1:O550 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O551 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O552 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H92 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O549 -XXXX_1:Al93 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si185 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si186 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O553 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O554 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O555 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H93 -XXXX_1:O556 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O557 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O558 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H93 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O555 -XXXX_1:Al94 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si187 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si188 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O559 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O560 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O561 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H94 -XXXX_1:O562 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O563 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O564 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H94 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O561 -XXXX_1:Al95 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si189 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si190 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O565 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O566 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O567 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H95 -XXXX_1:O568 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O569 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O570 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H95 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O567 -XXXX_1:Al96 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si191 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si192 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O571 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O572 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O573 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H96 -XXXX_1:O574 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O575 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O576 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H96 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O573 -XXXX_1:Al97 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si193 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si194 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O577 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O578 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O579 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H97 -XXXX_1:O580 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O581 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O582 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H97 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O579 -XXXX_1:Al98 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si195 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si196 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O583 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O584 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O585 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H98 -XXXX_1:O586 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O587 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O588 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H98 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O585 -XXXX_1:Al99 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si197 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si198 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O589 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O590 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O591 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H99 -XXXX_1:O592 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O593 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O594 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H99 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O591 -XXXX_1:Al100 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si199 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si200 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O595 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O596 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O597 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H100 -XXXX_1:O598 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O599 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O600 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H100 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O597 -XXXX_1:Al101 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si201 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si202 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O601 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O602 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O603 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H101 -XXXX_1:O604 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O605 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O606 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H101 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O603 -XXXX_1:Al102 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si203 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si204 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O607 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O608 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O609 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H102 -XXXX_1:O610 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O611 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O612 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H102 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O609 -XXXX_1:Al103 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si205 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si206 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O613 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O614 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O615 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H103 -XXXX_1:O616 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O617 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O618 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H103 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O615 -XXXX_1:Al104 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si207 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si208 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O619 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O620 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O621 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H104 -XXXX_1:O622 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O623 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O624 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H104 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O621 -XXXX_1:Al105 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si209 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si210 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O625 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O626 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O627 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H105 -XXXX_1:O628 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O629 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O630 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H105 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O627 -XXXX_1:Al106 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si211 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si212 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O631 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O632 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O633 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H106 -XXXX_1:O634 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O635 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O636 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H106 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O633 -XXXX_1:Al107 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si213 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si214 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O637 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O638 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O639 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H107 -XXXX_1:O640 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O641 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O642 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H107 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O639 -XXXX_1:Al108 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si215 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si216 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O643 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O644 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O645 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H108 -XXXX_1:O646 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O647 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O648 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H108 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O645 -XXXX_1:Al109 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si217 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si218 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O649 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O650 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O651 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H109 -XXXX_1:O652 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O653 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O654 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H109 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O651 -XXXX_1:Al110 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si219 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si220 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O655 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O656 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O657 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H110 -XXXX_1:O658 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O659 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O660 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H110 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O657 -XXXX_1:Al111 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si221 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si222 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O661 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O662 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O663 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H111 -XXXX_1:O664 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O665 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O666 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H111 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O663 -XXXX_1:Al112 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si223 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si224 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O667 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O668 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O669 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H112 -XXXX_1:O670 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O671 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O672 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H112 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O669 -XXXX_1:Al113 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si225 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si226 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O673 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O674 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O675 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H113 -XXXX_1:O676 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O677 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O678 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H113 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O675 -XXXX_1:Al114 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si227 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si228 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O679 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O680 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O681 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H114 -XXXX_1:O682 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O683 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O684 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H114 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O681 -XXXX_1:Al115 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si229 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si230 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O685 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O686 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O687 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H115 -XXXX_1:O688 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O689 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O690 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H115 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O687 -XXXX_1:Al116 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si231 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si232 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O691 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O692 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O693 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H116 -XXXX_1:O694 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O695 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O696 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H116 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O693 -XXXX_1:Al117 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si233 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si234 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O697 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O698 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O699 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H117 -XXXX_1:O700 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O701 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O702 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H117 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O699 -XXXX_1:Al118 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si235 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si236 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O703 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O704 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O705 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H118 -XXXX_1:O706 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O707 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O708 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H118 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O705 -XXXX_1:Al119 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si237 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si238 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O709 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O710 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O711 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H119 -XXXX_1:O712 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O713 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O714 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H119 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O711 -XXXX_1:Al120 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si239 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si240 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O715 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O716 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O717 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H120 -XXXX_1:O718 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O719 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O720 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H120 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O717 -XXXX_1:Al121 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si241 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si242 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O721 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O722 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O723 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H121 -XXXX_1:O724 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O725 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O726 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H121 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O723 -XXXX_1:Al122 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si243 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si244 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O727 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O728 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O729 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H122 -XXXX_1:O730 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O731 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O732 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H122 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O729 -XXXX_1:Al123 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si245 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si246 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O733 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O734 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O735 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H123 -XXXX_1:O736 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O737 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O738 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H123 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O735 -XXXX_1:Al124 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si247 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si248 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O739 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O740 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O741 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H124 -XXXX_1:O742 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O743 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O744 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H124 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O741 -XXXX_1:Al125 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si249 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si250 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O745 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O746 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O747 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H125 -XXXX_1:O748 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O749 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O750 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H125 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O747 -XXXX_1:Al126 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si251 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si252 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O751 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O752 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O753 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H126 -XXXX_1:O754 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O755 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O756 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H126 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O753 -XXXX_1:Al127 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si253 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si254 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O757 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O758 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O759 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H127 -XXXX_1:O760 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O761 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O762 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H127 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O759 -XXXX_1:Al128 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 -XXXX_1:Si255 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:Si256 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 -XXXX_1:O763 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O764 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O765 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H128 -XXXX_1:O766 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O767 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:O768 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 -XXXX_1:H128 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O765 - -! -#symmetry -@periodicity 3 xyz -@group (P1) - -#end +!BIOSYM molecular_data 4 + +!Date: Mon Jul 15 01:18:03 2013 Materials Studio Generated MDF file + +#topology + +@column 1 element +@column 2 atom_type +@column 3 charge_group +@column 4 isotope +@column 5 formal_charge +@column 6 charge +@column 7 switching_atom +@column 8 oop_flag +@column 9 chirality_flag +@column 10 occupancy +@column 11 xray_temp_factor +@column 12 connections + +@molecule AluminiumPhyllop + +XXXX_1:Al1 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si1 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si2 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O1 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O2 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O3 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H1 +XXXX_1:O4 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O5 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O6 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H1 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O3 +XXXX_1:Al2 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si3 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si4 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O7 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O8 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O9 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H2 +XXXX_1:O10 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O11 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O12 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H2 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O9 +XXXX_1:Al3 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si5 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si6 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O13 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O14 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O15 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H3 +XXXX_1:O16 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O17 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O18 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H3 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O15 +XXXX_1:Al4 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si7 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si8 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O19 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O20 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O21 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H4 +XXXX_1:O22 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O23 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O24 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H4 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O21 +XXXX_1:Al5 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si9 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si10 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O25 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O26 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O27 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H5 +XXXX_1:O28 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O29 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O30 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H5 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O27 +XXXX_1:Al6 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si11 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si12 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O31 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O32 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O33 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H6 +XXXX_1:O34 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O35 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O36 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H6 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O33 +XXXX_1:Al7 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si13 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si14 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O37 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O38 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O39 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H7 +XXXX_1:O40 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O41 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O42 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H7 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O39 +XXXX_1:Al8 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si15 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si16 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O43 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O44 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O45 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H8 +XXXX_1:O46 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O47 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O48 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H8 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O45 +XXXX_1:Al9 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si17 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si18 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O49 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O50 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O51 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H9 +XXXX_1:O52 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O53 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O54 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H9 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O51 +XXXX_1:Al10 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si19 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si20 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O55 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O56 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O57 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H10 +XXXX_1:O58 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O59 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O60 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H10 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O57 +XXXX_1:Al11 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si21 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si22 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O61 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O62 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O63 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H11 +XXXX_1:O64 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O65 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O66 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H11 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O63 +XXXX_1:Al12 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si23 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si24 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O67 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O68 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O69 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H12 +XXXX_1:O70 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O71 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O72 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H12 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O69 +XXXX_1:Al13 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si25 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si26 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O73 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O74 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O75 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H13 +XXXX_1:O76 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O77 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O78 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H13 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O75 +XXXX_1:Al14 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si27 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si28 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O79 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O80 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O81 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H14 +XXXX_1:O82 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O83 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O84 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H14 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O81 +XXXX_1:Al15 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si29 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si30 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O85 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O86 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O87 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H15 +XXXX_1:O88 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O89 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O90 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H15 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O87 +XXXX_1:Al16 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si31 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si32 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O91 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O92 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O93 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H16 +XXXX_1:O94 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O95 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O96 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H16 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O93 +XXXX_1:Al17 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si33 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si34 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O97 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O98 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O99 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H17 +XXXX_1:O100 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O101 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O102 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H17 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O99 +XXXX_1:Al18 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si35 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si36 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O103 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O104 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O105 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H18 +XXXX_1:O106 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O107 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O108 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H18 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O105 +XXXX_1:Al19 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si37 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si38 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O109 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O110 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O111 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H19 +XXXX_1:O112 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O113 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O114 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H19 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O111 +XXXX_1:Al20 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si39 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si40 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O115 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O116 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O117 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H20 +XXXX_1:O118 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O119 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O120 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H20 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O117 +XXXX_1:Al21 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si41 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si42 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O121 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O122 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O123 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H21 +XXXX_1:O124 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O125 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O126 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H21 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O123 +XXXX_1:Al22 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si43 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si44 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O127 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O128 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O129 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H22 +XXXX_1:O130 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O131 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O132 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H22 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O129 +XXXX_1:Al23 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si45 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si46 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O133 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O134 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O135 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H23 +XXXX_1:O136 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O137 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O138 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H23 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O135 +XXXX_1:Al24 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si47 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si48 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O139 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O140 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O141 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H24 +XXXX_1:O142 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O143 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O144 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H24 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O141 +XXXX_1:Al25 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si49 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si50 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O145 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O146 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O147 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H25 +XXXX_1:O148 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O149 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O150 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H25 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O147 +XXXX_1:Al26 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si51 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si52 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O151 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O152 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O153 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H26 +XXXX_1:O154 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O155 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O156 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H26 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O153 +XXXX_1:Al27 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si53 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si54 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O157 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O158 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O159 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H27 +XXXX_1:O160 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O161 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O162 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H27 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O159 +XXXX_1:Al28 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si55 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si56 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O163 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O164 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O165 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H28 +XXXX_1:O166 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O167 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O168 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H28 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O165 +XXXX_1:Al29 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si57 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si58 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O169 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O170 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O171 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H29 +XXXX_1:O172 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O173 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O174 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H29 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O171 +XXXX_1:Al30 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si59 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si60 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O175 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O176 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O177 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H30 +XXXX_1:O178 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O179 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O180 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H30 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O177 +XXXX_1:Al31 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si61 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si62 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O181 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O182 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O183 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H31 +XXXX_1:O184 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O185 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O186 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H31 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O183 +XXXX_1:Al32 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si63 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si64 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O187 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O188 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O189 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H32 +XXXX_1:O190 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O191 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O192 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H32 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O189 +XXXX_1:Al33 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si65 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si66 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O193 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O194 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O195 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H33 +XXXX_1:O196 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O197 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O198 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H33 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O195 +XXXX_1:Al34 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si67 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si68 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O199 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O200 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O201 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H34 +XXXX_1:O202 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O203 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O204 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H34 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O201 +XXXX_1:Al35 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si69 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si70 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O205 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O206 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O207 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H35 +XXXX_1:O208 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O209 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O210 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H35 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O207 +XXXX_1:Al36 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si71 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si72 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O211 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O212 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O213 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H36 +XXXX_1:O214 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O215 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O216 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H36 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O213 +XXXX_1:Al37 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si73 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si74 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O217 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O218 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O219 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H37 +XXXX_1:O220 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O221 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O222 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H37 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O219 +XXXX_1:Al38 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si75 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si76 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O223 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O224 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O225 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H38 +XXXX_1:O226 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O227 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O228 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H38 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O225 +XXXX_1:Al39 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si77 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si78 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O229 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O230 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O231 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H39 +XXXX_1:O232 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O233 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O234 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H39 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O231 +XXXX_1:Al40 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si79 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si80 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O235 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O236 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O237 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H40 +XXXX_1:O238 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O239 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O240 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H40 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O237 +XXXX_1:Al41 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si81 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si82 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O241 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O242 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O243 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H41 +XXXX_1:O244 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O245 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O246 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H41 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O243 +XXXX_1:Al42 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si83 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si84 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O247 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O248 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O249 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H42 +XXXX_1:O250 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O251 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O252 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H42 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O249 +XXXX_1:Al43 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si85 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si86 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O253 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O254 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O255 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H43 +XXXX_1:O256 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O257 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O258 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H43 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O255 +XXXX_1:Al44 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si87 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si88 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O259 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O260 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O261 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H44 +XXXX_1:O262 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O263 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O264 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H44 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O261 +XXXX_1:Al45 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si89 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si90 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O265 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O266 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O267 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H45 +XXXX_1:O268 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O269 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O270 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H45 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O267 +XXXX_1:Al46 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si91 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si92 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O271 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O272 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O273 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H46 +XXXX_1:O274 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O275 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O276 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H46 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O273 +XXXX_1:Al47 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si93 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si94 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O277 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O278 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O279 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H47 +XXXX_1:O280 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O281 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O282 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H47 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O279 +XXXX_1:Al48 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si95 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si96 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O283 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O284 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O285 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H48 +XXXX_1:O286 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O287 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O288 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H48 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O285 +XXXX_1:Al49 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si97 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si98 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O289 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O290 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O291 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H49 +XXXX_1:O292 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O293 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O294 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H49 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O291 +XXXX_1:Al50 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si99 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si100 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O295 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O296 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O297 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H50 +XXXX_1:O298 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O299 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O300 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H50 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O297 +XXXX_1:Al51 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si101 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si102 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O301 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O302 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O303 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H51 +XXXX_1:O304 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O305 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O306 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H51 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O303 +XXXX_1:Al52 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si103 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si104 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O307 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O308 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O309 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H52 +XXXX_1:O310 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O311 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O312 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H52 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O309 +XXXX_1:Al53 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si105 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si106 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O313 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O314 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O315 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H53 +XXXX_1:O316 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O317 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O318 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H53 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O315 +XXXX_1:Al54 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si107 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si108 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O319 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O320 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O321 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H54 +XXXX_1:O322 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O323 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O324 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H54 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O321 +XXXX_1:Al55 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si109 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si110 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O325 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O326 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O327 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H55 +XXXX_1:O328 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O329 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O330 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H55 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O327 +XXXX_1:Al56 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si111 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si112 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O331 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O332 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O333 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H56 +XXXX_1:O334 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O335 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O336 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H56 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O333 +XXXX_1:Al57 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si113 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si114 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O337 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O338 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O339 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H57 +XXXX_1:O340 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O341 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O342 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H57 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O339 +XXXX_1:Al58 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si115 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si116 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O343 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O344 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O345 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H58 +XXXX_1:O346 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O347 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O348 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H58 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O345 +XXXX_1:Al59 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si117 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si118 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O349 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O350 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O351 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H59 +XXXX_1:O352 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O353 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O354 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H59 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O351 +XXXX_1:Al60 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si119 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si120 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O355 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O356 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O357 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H60 +XXXX_1:O358 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O359 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O360 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H60 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O357 +XXXX_1:Al61 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si121 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si122 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O361 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O362 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O363 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H61 +XXXX_1:O364 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O365 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O366 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H61 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O363 +XXXX_1:Al62 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si123 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si124 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O367 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O368 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O369 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H62 +XXXX_1:O370 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O371 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O372 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H62 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O369 +XXXX_1:Al63 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si125 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si126 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O373 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O374 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O375 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H63 +XXXX_1:O376 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O377 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O378 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H63 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O375 +XXXX_1:Al64 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si127 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si128 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O379 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O380 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O381 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H64 +XXXX_1:O382 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O383 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O384 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H64 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O381 +XXXX_1:Al65 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si129 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si130 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O385 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O386 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O387 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H65 +XXXX_1:O388 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O389 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O390 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H65 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O387 +XXXX_1:Al66 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si131 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si132 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O391 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O392 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O393 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H66 +XXXX_1:O394 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O395 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O396 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H66 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O393 +XXXX_1:Al67 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si133 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si134 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O397 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O398 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O399 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H67 +XXXX_1:O400 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O401 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O402 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H67 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O399 +XXXX_1:Al68 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si135 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si136 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O403 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O404 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O405 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H68 +XXXX_1:O406 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O407 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O408 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H68 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O405 +XXXX_1:Al69 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si137 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si138 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O409 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O410 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O411 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H69 +XXXX_1:O412 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O413 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O414 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H69 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O411 +XXXX_1:Al70 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si139 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si140 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O415 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O416 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O417 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H70 +XXXX_1:O418 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O419 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O420 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H70 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O417 +XXXX_1:Al71 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si141 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si142 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O421 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O422 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O423 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H71 +XXXX_1:O424 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O425 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O426 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H71 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O423 +XXXX_1:Al72 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si143 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si144 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O427 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O428 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O429 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H72 +XXXX_1:O430 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O431 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O432 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H72 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O429 +XXXX_1:Al73 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si145 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si146 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O433 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O434 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O435 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H73 +XXXX_1:O436 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O437 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O438 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H73 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O435 +XXXX_1:Al74 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si147 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si148 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O439 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O440 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O441 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H74 +XXXX_1:O442 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O443 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O444 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H74 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O441 +XXXX_1:Al75 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si149 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si150 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O445 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O446 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O447 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H75 +XXXX_1:O448 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O449 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O450 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H75 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O447 +XXXX_1:Al76 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si151 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si152 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O451 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O452 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O453 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H76 +XXXX_1:O454 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O455 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O456 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H76 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O453 +XXXX_1:Al77 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si153 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si154 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O457 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O458 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O459 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H77 +XXXX_1:O460 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O461 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O462 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H77 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O459 +XXXX_1:Al78 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si155 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si156 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O463 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O464 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O465 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H78 +XXXX_1:O466 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O467 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O468 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H78 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O465 +XXXX_1:Al79 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si157 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si158 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O469 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O470 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O471 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H79 +XXXX_1:O472 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O473 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O474 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H79 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O471 +XXXX_1:Al80 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si159 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si160 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O475 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O476 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O477 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H80 +XXXX_1:O478 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O479 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O480 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H80 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O477 +XXXX_1:Al81 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si161 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si162 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O481 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O482 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O483 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H81 +XXXX_1:O484 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O485 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O486 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H81 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O483 +XXXX_1:Al82 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si163 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si164 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O487 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O488 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O489 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H82 +XXXX_1:O490 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O491 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O492 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H82 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O489 +XXXX_1:Al83 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si165 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si166 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O493 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O494 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O495 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H83 +XXXX_1:O496 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O497 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O498 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H83 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O495 +XXXX_1:Al84 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si167 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si168 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O499 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O500 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O501 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H84 +XXXX_1:O502 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O503 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O504 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H84 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O501 +XXXX_1:Al85 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si169 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si170 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O505 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O506 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O507 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H85 +XXXX_1:O508 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O509 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O510 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H85 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O507 +XXXX_1:Al86 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si171 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si172 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O511 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O512 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O513 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H86 +XXXX_1:O514 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O515 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O516 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H86 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O513 +XXXX_1:Al87 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si173 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si174 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O517 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O518 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O519 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H87 +XXXX_1:O520 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O521 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O522 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H87 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O519 +XXXX_1:Al88 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si175 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si176 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O523 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O524 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O525 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H88 +XXXX_1:O526 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O527 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O528 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H88 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O525 +XXXX_1:Al89 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si177 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si178 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O529 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O530 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O531 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H89 +XXXX_1:O532 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O533 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O534 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H89 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O531 +XXXX_1:Al90 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si179 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si180 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O535 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O536 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O537 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H90 +XXXX_1:O538 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O539 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O540 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H90 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O537 +XXXX_1:Al91 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si181 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si182 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O541 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O542 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O543 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H91 +XXXX_1:O544 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O545 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O546 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H91 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O543 +XXXX_1:Al92 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si183 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si184 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O547 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O548 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O549 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H92 +XXXX_1:O550 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O551 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O552 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H92 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O549 +XXXX_1:Al93 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si185 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si186 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O553 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O554 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O555 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H93 +XXXX_1:O556 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O557 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O558 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H93 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O555 +XXXX_1:Al94 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si187 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si188 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O559 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O560 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O561 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H94 +XXXX_1:O562 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O563 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O564 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H94 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O561 +XXXX_1:Al95 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si189 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si190 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O565 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O566 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O567 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H95 +XXXX_1:O568 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O569 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O570 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H95 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O567 +XXXX_1:Al96 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si191 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si192 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O571 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O572 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O573 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H96 +XXXX_1:O574 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O575 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O576 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H96 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O573 +XXXX_1:Al97 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si193 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si194 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O577 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O578 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O579 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H97 +XXXX_1:O580 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O581 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O582 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H97 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O579 +XXXX_1:Al98 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si195 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si196 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O583 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O584 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O585 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H98 +XXXX_1:O586 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O587 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O588 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H98 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O585 +XXXX_1:Al99 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si197 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si198 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O589 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O590 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O591 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H99 +XXXX_1:O592 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O593 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O594 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H99 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O591 +XXXX_1:Al100 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si199 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si200 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O595 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O596 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O597 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H100 +XXXX_1:O598 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O599 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O600 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H100 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O597 +XXXX_1:Al101 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si201 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si202 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O601 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O602 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O603 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H101 +XXXX_1:O604 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O605 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O606 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H101 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O603 +XXXX_1:Al102 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si203 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si204 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O607 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O608 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O609 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H102 +XXXX_1:O610 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O611 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O612 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H102 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O609 +XXXX_1:Al103 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si205 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si206 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O613 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O614 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O615 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H103 +XXXX_1:O616 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O617 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O618 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H103 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O615 +XXXX_1:Al104 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si207 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si208 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O619 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O620 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O621 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H104 +XXXX_1:O622 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O623 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O624 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H104 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O621 +XXXX_1:Al105 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si209 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si210 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O625 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O626 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O627 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H105 +XXXX_1:O628 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O629 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O630 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H105 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O627 +XXXX_1:Al106 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si211 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si212 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O631 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O632 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O633 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H106 +XXXX_1:O634 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O635 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O636 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H106 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O633 +XXXX_1:Al107 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si213 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si214 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O637 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O638 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O639 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H107 +XXXX_1:O640 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O641 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O642 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H107 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O639 +XXXX_1:Al108 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si215 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si216 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O643 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O644 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O645 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H108 +XXXX_1:O646 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O647 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O648 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H108 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O645 +XXXX_1:Al109 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si217 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si218 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O649 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O650 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O651 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H109 +XXXX_1:O652 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O653 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O654 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H109 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O651 +XXXX_1:Al110 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si219 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si220 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O655 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O656 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O657 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H110 +XXXX_1:O658 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O659 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O660 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H110 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O657 +XXXX_1:Al111 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si221 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si222 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O661 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O662 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O663 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H111 +XXXX_1:O664 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O665 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O666 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H111 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O663 +XXXX_1:Al112 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si223 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si224 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O667 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O668 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O669 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H112 +XXXX_1:O670 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O671 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O672 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H112 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O669 +XXXX_1:Al113 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si225 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si226 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O673 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O674 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O675 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H113 +XXXX_1:O676 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O677 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O678 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H113 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O675 +XXXX_1:Al114 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si227 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si228 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O679 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O680 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O681 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H114 +XXXX_1:O682 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O683 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O684 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H114 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O681 +XXXX_1:Al115 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si229 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si230 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O685 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O686 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O687 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H115 +XXXX_1:O688 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O689 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O690 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H115 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O687 +XXXX_1:Al116 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si231 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si232 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O691 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O692 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O693 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H116 +XXXX_1:O694 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O695 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O696 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H116 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O693 +XXXX_1:Al117 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si233 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si234 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O697 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O698 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O699 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H117 +XXXX_1:O700 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O701 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O702 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H117 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O699 +XXXX_1:Al118 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si235 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si236 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O703 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O704 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O705 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H118 +XXXX_1:O706 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O707 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O708 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H118 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O705 +XXXX_1:Al119 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si237 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si238 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O709 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O710 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O711 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H119 +XXXX_1:O712 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O713 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O714 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H119 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O711 +XXXX_1:Al120 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si239 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si240 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O715 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O716 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O717 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H120 +XXXX_1:O718 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O719 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O720 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H120 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O717 +XXXX_1:Al121 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si241 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si242 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O721 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O722 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O723 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H121 +XXXX_1:O724 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O725 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O726 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H121 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O723 +XXXX_1:Al122 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si243 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si244 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O727 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O728 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O729 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H122 +XXXX_1:O730 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O731 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O732 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H122 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O729 +XXXX_1:Al123 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si245 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si246 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O733 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O734 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O735 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H123 +XXXX_1:O736 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O737 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O738 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H123 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O735 +XXXX_1:Al124 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si247 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si248 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O739 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O740 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O741 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H124 +XXXX_1:O742 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O743 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O744 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H124 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O741 +XXXX_1:Al125 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si249 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si250 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O745 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O746 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O747 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H125 +XXXX_1:O748 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O749 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O750 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H125 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O747 +XXXX_1:Al126 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si251 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si252 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O751 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O752 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O753 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H126 +XXXX_1:O754 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O755 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O756 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H126 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O753 +XXXX_1:Al127 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si253 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si254 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O757 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O758 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O759 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H127 +XXXX_1:O760 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O761 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O762 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H127 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O759 +XXXX_1:Al128 Al ao ? 0 3+ 1.5750 0 0 8 1.0000 0.0000 +XXXX_1:Si255 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:Si256 Si st ? 0 4- 2.1000 0 0 8 1.0000 0.0000 +XXXX_1:O763 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O764 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O765 O oh ? 0 2- -0.9500 0 0 8 1.0000 0.0000 H128 +XXXX_1:O766 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O767 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:O768 O ob ? 0 2- -1.0500 0 0 8 1.0000 0.0000 +XXXX_1:H128 H ho ? 0 1+ 0.4250 0 0 8 1.0000 0.0000 O765 + +! +#symmetry +@periodicity 3 xyz +@group (P1) + +#end diff --git a/tools/polybond/lmpsdata.py b/tools/polybond/lmpsdata.py index 52bc749ca6..430806a44e 100644 --- a/tools/polybond/lmpsdata.py +++ b/tools/polybond/lmpsdata.py @@ -1,1945 +1,1945 @@ -# -# -# lmpsdata.py -# -# For reading, writing and manipulating lammps data files -# For calculation of certain properties using lammps data files -# For creating VMD input text files using lammps data files -# All x,y,z calculations assume the information includes image flags - -class Lmpsdata: - def __init__(self,file,atomtype): - """initiates lammps data structures""" - self.atomtype=atomtype - self.keywords=[] - self.atoms=[] - self.angles=[] - self.bonds=[] - self.dihedrals=[] - self.dipoles=[] - self.impropers=[] - self.masses=[] - self.shapes=[] - self.velocities=[] - self.anglecoef=[] - self.bondcoef=[] - self.dihedralcoef=[] - self.impropercoef=[] - self.paircoef=[] - self.read(file) - - def read(self,file): - """Reads in lammps data file - Skips the first line of the file (Comment line) - First reads the header portion of the file (sectflag=1) - blank lines are skipped - header keywords delineate an assignment - if no header keyword is found, body portion begins - Second reads the body portion of the file (sectflag=2) - first line of a section has only a keyword - next line is skipped - remaining lines contain values - a blank line signifies the end of that section - if no value is listed on a line than a keyword must be used - File is read until the end - The keywords read in are stored in self.keywords""" - if file=='': - print 'no file is given. Will have to build keywords and class structures manually' - return - sectflag=1 - f=open(file,'r') - f.readline() - for line in f: - row=line.split() - if sectflag==1: - if len(row)==0: - #skip line the line is blank - pass - elif len(row)==1: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==2: - if row[1]=='atoms': - self.atomnum=row[0] - self.keywords.append('atoms') - elif row[1]=='bonds': - self.bondnum=row[0] - self.keywords.append('bonds') - elif row[1]=='angles': - self.anglenum=row[0] - self.keywords.append('angles') - elif row[1]=='dihedrals': - self.dihedralnum=row[0] - self.keywords.append('dihedrals') - elif row[1]=='impropers': - self.impropernum=row[0] - self.keywords.append('impropers') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==3: - if row[1]=='atom' and row[2]=='types': - self.atomtypenum=row[0] - self.keywords.append('atom types') - elif row[1]=='bond' and row[2]=='types': - self.bondtypenum=row[0] - self.keywords.append('bond types') - elif row[1]=='angle' and row[2]=='types': - self.angletypenum=row[0] - self.keywords.append('angle types') - elif row[1]=='dihedral' and row[2]=='types': - self.dihedraltypenum=row[0] - self.keywords.append('dihedral types') - elif row[1]=='improper' and row[2]=='types': - self.impropertypenum=row[0] - self.keywords.append('improper types') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==4: - if row[2]=='xlo' and row[3]=='xhi': - self.xdimension=[row[0], row[1]] - self.keywords.append('xlo xhi') - elif row[2]=='ylo' and row[3]=='yhi': - self.ydimension=[row[0], row[1]] - self.keywords.append('ylo yhi') - elif row[2]=='zlo' and row[3]=='zhi': - self.zdimension=[row[0], row[1]] - self.keywords.append('zlo zhi') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==5: - if row[1]=='extra' and row[2]=='bond' and row[3]=='per' and row[4]=='atom': - self.extrabonds=row[0] - self.keywords.append('extra bond per atom') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif len(row)==6: - if row[3]=='xy' and row[4]=='xz' and row[5]=='yz': - self.tilt=[row[0], row[1], row[2]] - self.keywords.append('xy xz yz') - else: - # Set Sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - else: - # set sectflag to 2, assume line is a keyword - sectflag=2 - checkkey=1 #ensures keyword will be checked in body portion - keyword=row - elif sectflag==2: - if checkkey==1: - if len(keyword)==1: - if keyword[0]=='Atoms' or keyword[0]=='Velocities' or keyword[0]=='Masses' or\ - keyword[0]=='Shapes' or keyword[0]=='Dipoles' or keyword[0]=='Bonds' or\ - keyword[0]=='Angles' or keyword[0]=='Dihedrals' or keyword[0]=='Impropers': - bodyflag=1 - blanknum=0 - self.keywords.append(keyword[0]) - checkkey=0 - else: - bodyflag=0 - checkkey=0 - elif len(keyword)==2: - if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ - row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included - bodyflag=1 - blanknum=0 - self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) - checkkey=0 - else: - bodyflag=0 - checkkey=0 - else: - #egnore line and set bodyflag=0 - bodyflag=0 - checkkey=0 - if bodyflag==0: #bodyflag 0 means no body keyword has been found - if len(row)==1: - if row[0]=='Atoms' or row[0]=='Velocities' or row[0]=='Masses' or\ - row[0]=='Shapes' or row[0]=='Dipoles' or row[0]=='Bonds' or\ - row[0]=='Angles' or row[0]=='Dihedrals' or row[0]=='Impropers': - bodyflag=1 - blanknum=0 - keyword=row - self.keywords.append(keyword[0]) - else: - #egnore line - pass - elif len(row)==2: - if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ - row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included - bodyflag=1 - blanknum=0 - keyword=row - self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) - else: - #egnore line - pass - else: - #egnore line - pass - elif bodyflag==1: #currently assumes 1 or more blank lines are between body data keywords - if len(row)==0: - blanknum+=1 - if blanknum>1: - bodyflag=0 - elif len(keyword)==1: - if keyword[0]=='Atoms': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.atoms.append(row) - elif keyword[0]=='Velocities': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.velocities.append(row) - elif keyword[0]=='Masses': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.masses.append(row) - elif keyword[0]=='Shapes': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.shapes.append(row) - elif keyword[0]=='Dipoles': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.dipoles.append(row) - elif keyword[0]=='Bonds': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.bonds.append(row) - elif keyword[0]=='Angles': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.angles.append(row) - elif keyword[0]=='Dihedrals': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.dihedrals.append(row) - elif keyword[0]=='Impropers': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.impropers.append(row) - else: - #egnore line and change bodyflag to 0 - bodyflag=0 - elif len(keyword)==2: - if keyword[0]=='Pair' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.paircoef.append(row) - elif keyword[0]=='Bond' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.bondcoef.append(row) - elif keyword[0]=='Angle' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.anglecoef.append(row) - elif keyword[0]=='Dihedral' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.dihedralcoef.append(row) - elif keyword[0]=='Improper' and keyword[1]=='Coeffs': - try: - int(row[0]) - except ValueError: - keyword=row - checkkey=1 - else: - self.impropercoef.append(row) - else: - #egnore line and change bodyflag to 0 - bodyflag=0 - else: - #egnore line and change bodyflag to 0 - bodyflag=0 - f.close() - - def write(self,file,modflag): - """Write lammps data files using the lammps keywords and lammpsdata structures - writes first line of the file as a Comment line - if no modifications to any of the lammpsdata structures (modflag=0) - Use Keywords to write lammpsdata structures directly - if modifications to any of the lammpsdata structures (modflag=1) - Key Lammpsdata structures like atom numbers, coefficient numbers - need to be modified to match the other modified lammpsdata structures - This section will still use the keywords to write lammpsdata structures. - For all modflags, the code will write data to the file until all of the - keyword's data structures have been finished writing. - The keywords are stored in self.keywords""" - f=open(file,'w') - f.write('polymer data file\n') - for row in self.keywords: - if row=='atoms': - if modflag==0: - f.write('{0} {1}\n'.format(self.atomnum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.atoms),row)) - elif row=='bonds': - if modflag==0: - f.write('{0} {1}\n'.format(self.bondnum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.bonds),row)) - elif row=='angles': - if modflag==0: - f.write('{0} {1}\n'.format(self.anglenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.angles),row)) - elif row=='dihedrals': - if modflag==0: - f.write('{0} {1}\n'.format(self.dihedralnum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.dihedrals),row)) - elif row=='impropers': - if modflag==0: - f.write('{0} {1}\n'.format(self.impropernum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.impropers),row)) - elif row=='atom types': - if modflag==0: - f.write('{0} {1}\n'.format(self.atomtypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.masses),row)) - elif row=='bond types': - if modflag==0: - f.write('{0} {1}\n'.format(self.bondtypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.bondcoef),row)) - elif row=='angle types': - if modflag==0: - f.write('{0} {1}\n'.format(self.angletypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.anglecoef),row)) - elif row=='dihedral types': - if modflag==0: - f.write('{0} {1}\n'.format(self.dihedraltypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.dihedralcoef),row)) - elif row=='improper types': - if modflag==0: - f.write('{0} {1}\n'.format(self.impropertypenum,row)) - elif modflag==1: - f.write('{0} {1}\n'.format(len(self.impropercoef),row)) - elif row=='xlo xhi': - f.write('{0} {1} {2}\n'.format(self.xdimension[0],self.xdimension[1],row)) - elif row=='ylo yhi': - f.write('{0} {1} {2}\n'.format(self.ydimension[0],self.ydimension[1],row)) - elif row=='zlo zhi': - f.write('{0} {1} {2}\n'.format(self.zdimension[0],self.zdimension[1],row)) - elif row=='extra bond per atom': - f.write('{0} {1}\n'.format(self.extrabonds,row)) - elif row=='xy xz yz': - f.write('{0} {1} {2} {3}\n'.format(self.tilt[0],self.tilt[1],self.tilt[2],row)) - elif row=='Atoms': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.atoms: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Velocities': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.velocities: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Masses': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.masses: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Shapes': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.shapes: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Dipoles': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.dipoles: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Bonds': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.bonds: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Angles': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.angles: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Dihedrals': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.dihedrals: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - elif row=='Impropers': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.impropers: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Pair Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.paircoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Bond Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.bondcoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Angle Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.anglecoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Dihedral Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.dihedralcoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - elif row=='Improper Coeffs': - f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords - f.write('\n') #new line between body keyword and body data - for line in self.impropercoef: - f.write('\n') #creates a new line for adding body data - for item in line: - f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween - f.write('\n') #allows space to be added between the end of body data and a new keyword - else: - pass - f.close() - - def atomorder(self): - """Takes self.atoms and organizes the atom id from least to greatest. - If the atom ids are already ordered this algorithm will do nothing.""" - current=range(len(self.atoms[0])) # initialize current [assumes self.atoms coloumn #'s does not change] - for i in range(1,len(self.atoms)): #when i=0, self.atoms will not change; therefore its skipped - for k in range(len(self.atoms[i])): - current[k]=self.atoms[i][k] - for j in range(i-1,-1,-1): - for k in range(len(self.atoms[j])): - self.atoms[j+1][k]=self.atoms[j][k] - if int(current[0]) > int(self.atoms[j][0]): - for k in range(len(current)): - self.atoms[j+1][k]=current[k] - break - elif j==0: - for k in range(len(current)): - self.atoms[j][k]=current[k] - #dont need a break here because this is the last j value in the for loop - - def addatoms(self, atoms, retlist=False): - """Appends atoms to self.atoms. Assumes atoms are written in the correct atomtype format. - Change added atom numbers in self.atoms so self.atoms will be in increasing sequential order. - If retlist is True return a list of the modified atom numbers otherwise exit.""" - initpos=len(self.atoms) #Store index of first appended atoms - for item in atoms: - self.atoms.append(range(len(item))) #initializing spots for the new atoms to go - numberchange=[] #initiate number change where the changed atom numbers will be stored - count=0 - for i in range(initpos,len(self.atoms)): - for j in range(len(self.atoms[i])): - if j==0: - self.atoms[i][0]=str(i+1) - numberchange.append(str(i+1)) - else: - self.atoms[i][j]=atoms[count][j] - count+=1 - if retlist: return numberchange - else: return #need to redo this algorithm so their is no referencing going on. - - def adddata(self,data,keyword): - """Adds data to a keyword's existing data structure - All body keywords are viable except Atoms which has its own method - All header keywords will do nothing in this algrorithm because they have their own algorithm - changes the body id number so id numbers will be in sequential order""" - if keyword=='Velocities': - pos=len(self.velocities) - for item in data: - self.velocities.append(item) #adds data to existing data structure - self.velocities[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Masses': - pos=len(self.masses) - for item in data: - self.masses.append(item) #adds data to existing data structure - self.masses[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Shapes': - pos=len(self.shapes) - for item in data: - self.shapes.append(item) #adds data to existing data structure - self.shapes[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Dipoles': - pos=len(self.dipoles) - for item in data: - self.dipoles.append(item) #adds data to existing data structure - self.dipoles[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Bonds': - pos=len(self.bonds) - for item in data: - self.bonds.append(item) #adds data to existing data structure - self.bonds[pos][0]=str(pos+1) - pos+=1 - elif keyword=='Angles': - pos=len(self.angles) - for item in data: - self.angles.append(item) #adds data to existing data structure - self.angles[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Dihedrals': - pos=len(self.dihedrals) - for item in data: - self.dihedrals.append(item) #adds data to existing data structure - self.dihedrals[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Impropers': - pos=len(self.impropers) - for item in data: - self.impropers.append(item) #adds data to existing data structure - self.impropers[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Pair Coeffs': - pos=len(self.paircoef) - for item in data: - self.paircoef.append(item) #adds data to existing data structure - self.paircoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Bond Coeffs': - pos=len(self.bondcoef) - for item in data: - self.bondcoef.append(item) #adds data to existing data structure - self.bondcoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Angle Coeffs': - pos=len(self.anglecoef) - for item in data: - self.anglecoef.append(item) #adds data to existing data structure - self.anglecoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Dihedral Coeffs': - pos=len(self.dihedralcoef) - for item in data: - self.dihedralcoef.append(item) #adds data to existing data structure - self.dihedralcoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - elif keyword=='Improper Coeffs': - pos=len(self.impropercoef) - for item in data: - self.impropercoef.append(item) #adds data to existing data structure - self.impropercoef[pos][0]=str(pos+1) #changing body id number - pos+=1 - -# def modifiydata(data,keyword): Will not implement -# """for modifying header data""" - - def changeatomnum(self,data,originalatoms,atomchanges,vflag=False): - """Takes data which contains atom ids - and alters those ids from the original atom id system in originalatoms - to the new atom id system in atomchanges.""" - #set up boolean array to match the size of data and with all True values -# print atomchanges - array=booleanarray(len(data),len(data[0]),True) -# print originalatoms - if vflag: # for changing atomnumbers for velocities - for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges - if originalatoms[i][0]==atomchanges[i]: continue - for j in range(len(data)): - for k in range(1): - if data[j][k]==originalatoms[i][0]: #checks if the atom id in data - #matches the atom id in origianalatoms - if array.getelement(j,k): #if the boolean array is true - #set the boolean array to False and - #change the atom id in data to atomchanges - array.setelement(j,k,False) - data[j][k]=atomchanges[i] - break - #the change of boolean array to False insures - #the atom id in data will only be changed once. - else: # for changing atom numbers for everything else - for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges - if originalatoms[i][0]==atomchanges[i]: continue - for j in range(len(data)): - for k in range(2,len(data[j])): - if data[j][k]==originalatoms[i][0]: #checks if the atom id in data - #matches the atom id in origianalatoms - if array.getelement(j,k): #if the boolean array is true - #set the boolean array to False and - #change the atom id in data to atomchanges - array.setelement(j,k,False) - data[j][k]=atomchanges[i] - break - #the change of boolean array to False insures - #the atom id in data will only be changed once. -# print data - return data - - def deletebodydata(self,keyword): - """Changes a keyword's class data structure to an empty structure""" - if keyword=='Velocities': - self.velocities=[] - elif keyword=='Masses': - self.masses=[] - elif keyword=='Shapes': - self.shapes=[] - elif keyword=='Dipoles': - self.dipoles=[] - elif keyword=='Bonds': - self.bonds=[] - elif keyword=='Angles': - self.angles=[] - elif keyword=='Dihedrals': - self.dihedrals=[] - elif keyword=='Impropers': - self.impropers=[] - elif keyword=='Pair Coeffs': - self.paircoef=[] - elif keyword=='Bond Coeffs': - self.bondcoef=[] - elif keyword=='Angle Coeffs': - self.anglecoef=[] - elif keyword=='Dihedral Coeffs': - self.dihedralcoef=[] - elif keyword=='Improper Coeffs': - self.impropercoef=[] - elif keyword=='Atoms': - self.atoms=[] - - def extractmolecules(self,molecule): - """Takes the variable molecule and - extracts the individual molecules' data back into lmpsdata. - This extraction takes place through a 4 step process. - Step 1: Use a molecule's keywords to alter the lmpsdata data structures to empty. - To accomplish this procedure use the lmpsdata method deletebodydata. - Step 2: Add the molecules' atoms to lmpsdata's atoms using the method addatoms. - Return a list of atom id changes for each molecule. - Step 3: Utilize each molecules list of atom id changes to change their data's atom id numbers. - Uses changeatomnum and returns the altered molecule's data. - Step 4: Add the altered molecules' data to lmpsdata's data using the method adddata""" - #Use molecule index 0's keyword to change the equivalent lmpsdata structures to empty - print 'extracting the molecules back to data' - for keyword in molecule[0].keywords: # step 1 - self.deletebodydata(keyword) - atomchanges=[] #initializing step 2 - for i in range(len(molecule)): # step 2 - atomchanges.append(self.addatoms(molecule[i].atoms,True)) - for i in range(len(molecule)): # step 3 - for keyword in molecule[i].keywords: - if keyword=='Angles': - molecule[i].angles=self.changeatomnum(molecule[i].angles,molecule[i].atoms,atomchanges[i]) - if keyword=='Bonds': - molecule[i].bonds=self.changeatomnum(molecule[i].bonds,molecule[i].atoms,atomchanges[i]) - elif keyword=='Dihedrals': - molecule[i].dihedrals=self.changeatomnum(molecule[i].dihedrals,molecule[i].atoms,atomchanges[i]) - elif keyword=='Velocities': - molecule[i].velocities=self.changeatomnum(molecule[i].velocities,molecule[i].atoms,atomchanges[i],True) - elif keyword=='Impropers': - molecule[i].impropers=self.changeatomnum(molecule[i].impropers,molecule[i].atoms,atomchanges[i]) - for i in range(len(molecule)): # step 4 - for keyword in molecule[i].keywords: - if keyword=='Angles': - self.adddata(molecule[i].angles,keyword) - elif keyword=='Bonds': - self.adddata(molecule[i].bonds,keyword) - elif keyword=='Dihedrals': - self.adddata(molecule[i].dihedrals,keyword) - elif keyword=='Velocities': - self.adddata(molecule[i].velocities,keyword) - elif keyword=='Impropers': - self.adddata(molecule[i].impropers,keyword) - - def density(self,ringsize,init,final,file=' '): - """Create spherical shells from the initial radius to the final radius - The spherical shell's thickness is defined by ringsize - Calculate the mass of particles within each spherical shell - Calculate the volume of each spherical shell - Then calculate the density in each spherical shell - Current code is written with the assumption the spheres are centered around the origin - If a file is listed place the results in the variable file otherwise return the results - The distance calculations are written assuming image flags are in the data file""" - rho=[] - r=[init] #initial radius to examine - radius=init+ringsize - while radius=radius**2: - if self.atomtype=='atomic' or self.atomtype=='charge' or\ - self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='granular' or self.atomtype=='peri': - type=int(row[1])-1 - else: - type=int(row[2])-1 - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - elif self.atomtype=='dipole': - l=len(row)-1 - dist=float(row[l-6])**2+float(row[l-7])**2+float(row[l-8])**2 - if dist<(radius+ringsize)**2 and dist>=radius**2: - type=int(row[1])-1 - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - elif self.atomtype=='ellipsoid': - l=len(row)-1 - dist=float(row[l-7])**2+float(row[l-8])**2+float(row[l-9])**2 - if dist<(radius+ringsize)**2 and dist>=radius**2: - type=int(row[1]) - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - elif self.atomtype=='hybrid': - dist=float(row[2])**2+float(row[3])**2+float(row[4])**2 - if dist<(radius+ringsize)**2 and dist>=radius**2: - type=int(row[1]) - mass+=float(self.masses[type][1]) - #assumes self.masses is written in atomtype order - rho.append(mass/volume) - if file==' ': - return r,rho - else: - f=open(file,'w') - for i in range(len(r)): - f.write('{0} {1}\n'.format(r[i],rho[i])) - f.close() - return - - def createxyz(self,file, routine='mass', values=None): - """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. - The mass version is assessed by setting the routine to 'mass' which is the default method. - The other version is assessed by setting the routine to 'atomtype'. - The other version takes values which is a list containing the value the user wants to assign those atomtypes to. - The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. - This makes it easier to find the atomtype and assign the value from the list - All atom data is assumed to have image flags in the data.""" - f=open(file,'w') - f.write('{0}\n'.format(len(self.atoms))) - f.write('atoms\n') - if routine=='mass': - for line in self.atoms: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - mass=self.masses[type][1] - if mass=='12.0107': elementnum=6 - elif mass=='15.9994': elementnum=8 - elif mass=='26.9815':elementnum=13 - else: - print 'no matching mass value. The method will exit' - return - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - elif routine=='atomtype': - for line in self.atoms: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - elementnum=values[type] - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - - -class booleanarray: - """A class that stores boolean values in a list of lists.""" - def __init__(self,rownum, colnum, initval): - """ initialize a list of lists (array) with - rownum correspondinig to the number of lists in the list and - colnum corresponding to the number of elements in the list's list. - initval is the value the list of lists will be initialized with. - initval should be a boolean value.""" - # initializing self.array - self.array=[] - for i in range(rownum): - self.array.append(range(colnum)) - # setting elements of self.array to initval - for i in range(rownum): - for j in range(colnum): - self.setelement(i,j,initval) - - def setelement(self,rownum, colnum, value): - """Assigns value to the list of lists (array) element at rownum and colnum.""" - self.array[rownum][colnum]=value - - def getelement(self,rownum,colnum): - """Returns element in the list of lists (array) at rownum and colnum.""" - return self.array[rownum][colnum] - -def atomdistance(a,b,atomtype): - """Returns the distance between atom a and b. - Atomtype is the style the atom data is written in. - All atom data is assumed to have image flags in the data. - Atom a and atom b are assumed to be the same atomtype.""" - from math import sqrt - if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ - atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ - atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ - atomtype=='peri': - l=len(a)-1 - dist=sqrt((float(a[l-3])-float(b[l-3]))**2\ - +(float(a[l-4])-float(b[l-4]))**2\ - +(float(a[l-5])-float(b[l-5]))**2) - elif atomtype=='dipole': - l=len(a)-1 - dist=sqrt((float(a[l-6])-float(b[l-6]))**2\ - +(float(a[l-7])-float(b[l-7]))**2\ - +(float(a[l-8])-float(b[l-8]))**2) - elif atomtype=='ellipsoid': - l=len(a)-1 - dist=sqrt((float(a[l-7])-float(b[l-7]))**2\ - +(float(a[l-8])-float(b[l-8]))**2\ - +(float(a[l-9])-float(b[l-9]))**2) - elif atomtype=='hybrid': - dist=sqrt((float(a[2])-float(b[2]))**2\ - +(float(a[3])-float(b[3]))**2\ - +(float(a[4])-float(b[4]))**2) - return dist - -def distance(a,coord,atomtype): - """Returns the distance between atom a and coord. - Atomtype is the style the atom data is written in. - All atom data is assumed to have image flags in the data.""" - from math import sqrt #need to alter this slightly - if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ - atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ - atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ - atomtype=='peri': - l=len(a)-1 - dist=sqrt((float(a[l-3])-coord[2])**2\ - +(float(a[l-4])-coord[1])**2\ - +(float(a[l-5])-coord[0])**2) - elif atomtype=='dipole': - l=len(a)-1 - dist=sqrt((float(a[l-6])-coord[2])**2\ - +(float(a[l-7])-coord[1])**2\ - +(float(a[l-8])-coord[0])**2) - elif atomtype=='ellipsoid': - l=len(a)-1 - dist=sqrt((float(a[l-7])-coord[2])**2\ - +(float(a[l-8])-coord[1])**2\ - +(float(a[l-9])-coord[0])**2) - elif atomtype=='hybrid': - dist=sqrt((float(a[2])-coord[0])**2\ - +(float(a[3])-coord[1])**2\ - +(float(a[4])-coord[0])**2) - return dist - - -class particlesurface: - def __init__(self,particle,cutoff,atomid,atomtype,shape='sphere'): - """Builds a particle surface with a specific shape from a particle - The atoms chosen from the surface will have the specific atomid - atomid will be given in terms of an integer and not a string.""" - self.particle=particle.atoms - self.atomtype=atomtype - self.cutoff=cutoff - self.surface=[] - self.particlelocator=[] #stores surface particle locations with respect to the particle - self.deletedatoms=[] - if shape=='sphere': self.createspheresurf(atomid) - - def createspheresurf(self,atomid): - """Assumes sphere is centered around 0,0,0. - Finds maximum distance particle with atomid. - Than all atoms within cutoff distance of max distance - will be included into self.surface - Also will build a list of where the surface particles are - in relationship to the particle. - Will create a booleanarray to keep track of any changes made to the surface.""" - particledist=[] - for row in self.particle: #Stores all of the distances of the particle in particledist - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(row[2]) #3rd position - else: - type=int(row[1]) #2nd position - if type==atomid: #only calculates the distance if the atom has the correct atomid number - particledist.append(distance(row,[0,0,0],self.atomtype)) - else: - particledist.append(0.0) - self.maxdist=max(particledist)# finds the max dist. - for i in range(len(particledist)): - if particledist[i]>=(self.maxdist-self.cutoff): - self.particlelocator.append(i) - self.surface.append(self.particle[i]) - self.bool=booleanarray(len(self.surface),1,True) - - def getsurfatom(self,rownum): - return self.surface[rownum] - - def getbool(self,rownum): - return self.bool.getelement(rownum,0) - - def setbool(self,rownum,value): - self.bool.setelement(rownum,0,value) - - def removesurfatom(self,rownum): - """note this does not actually remove the surface atom. - Instead this adds a value to the list deletedatoms. - This list is later used in extractparticle to actually delete those atoms""" - self.deletedatoms.append(self.particlelocator[rownum]) - - def extractparticle(self): - """"deletesatoms from particle from the list of deletedatoms - and than returns the particle.""" - self.particle=self.deleteatoms(self.particle,self.deletedatoms) - return self.particle - - def deleteatoms(self,structure,rows): - """delete atoms from particle and shifts the structure down""" - new=[] - #multiple copying of b to the rows being replaced. - if rows==[]: - for line in structure: - new.append(line) #if no rows need replacing copy structure - return new - for i in range(rows[0]): - new.append(structure[i]) #copy structure to new until the first replaced row - count=0 - for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over - for j in range(i+1+count,len(structure)): - for val in rows: - if val==j: - count+=1 - break - if val==j:continue - else: - new.append(structure[j]) - break - return new - - def addatom(self,atomtype,charge=None,moleculenum=None): - """Adds an atom to the particle surface between maxdist and the cutoff distance. - This atom is stored in self.particle and self.surface. - In the current coding the particle is centered at (0,0,0). - This method has a required input of atomtype and optional inputs of charge and moleculenum. - This method currently does not support correctly self.atomtype of dipole, electron, ellipsoid, granular, peri or hybrid - Will use the image flags 0,0,0. - Note: The atomtype here is different from the atomtype attribute as part of this class - Note: If the added atom will be required for bonding later than you will need to extract the particle data - and rebuild the surface, because this method doesn't include updates to the required variables due to some coding issues""" - import math, random - # Checks to make sure self.atomtype is not set to an unsupported value - if self.atomtype=='dipole' or self.atomtype=='electron' or\ - self.atomtype=='ellipsoid' or self.atomtype=='peri' or self.atomtype=='hybrid': - print self.atomtype, 'is not currently supported. But, you can add support by adding the needed functionality and inputs' - return - - print 'adding an atom to the surface' - # Randomly assigns the position of a new atom in a spherical shell between self.cutoff and self.maxdist - foundpoint=False - while (foundpoint==False): - x=random.uniform(-self.maxdist,self.maxdist) - y=random.uniform(-self.maxdist,self.maxdist) - try: - z=random.uniform(math.sqrt(self.cutoff**2-x**2-y**2),math.sqrt(self.maxdist**2-x**2-y**2)) - except ValueError: - continue - distance=math.sqrt(x**2+y**2+z**2) - if distance=self.maxdist-self.cutoff: - foundpoint=True - - # initialize new row in self.particle and self.surface - self.particle.append([]) - self.surface.append([]) - - pposition=len(self.particle)-1 #particle position - sposition=len(self.surface)-1 #surface position - - # Adds the atom id number to the new row - self.particle[pposition].append(str(pposition+1)) - self.surface[sposition].append(str(pposition+1)) - - # Adds the atomtype and the moleculenum if needed to the new row - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - self.particle[pposition].append(str(moleculenum)) - self.surface[sposition].append(str(moleculenum)) - self.particle[pposition].append(str(atomtype)) - self.surface[sposition].append(str(atomtype)) - else: - self.particle[pposition].append(str(atomtype)) - self.surface[sposition].append(str(atomtype)) - - # Adds the charge if needed to the new row - if self.atomtype=='charge' or self.atomtype=='full': - self.particle[pposition].append(str(charge)) - self.surface[sposition].append(str(charge)) - - # Adds the atom's position to the new row - self.particle[pposition].append(str(x)) - self.surface[sposition].append(str(x)) - self.particle[pposition].append(str(y)) - self.surface[sposition].append(str(y)) - self.particle[pposition].append(str(z)) - self.surface[sposition].append(str(z)) - - # Adds the atom's image flags to the new row - self.particle[pposition].append('0') - self.surface[sposition].append('0') - self.particle[pposition].append('0') - self.surface[sposition].append('0') - self.particle[pposition].append('0') - self.surface[sposition].append('0') - - - def createxyz(self,file,data,routine='mass', values=None): - """This shows the particle surface. To show the particle surface after bonding has occurred, - you will need to extract the particle than reinsert the particle into the class and use createxyz. - Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. - The mass version is assessed by setting the routine to 'mass' which is the default method. - The other version is assessed by setting the routine to 'atomtype'. - The other version takes values which is a list containing the value the user wants to assign those atomtypes to. - The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. - This makes it easier to find the atomtype and assign the value from the list - All atom data is assumed to have image flags in the data.""" - f=open(file,'w') - f.write('{0}\n'.format(len(self.surface))) - f.write('atoms\n') - if routine=='mass': - for line in self.surface: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - mass=data.masses[type][1] - if mass=='12.0107': elementnum=6 - elif mass=='15.9994': elementnum=8 - elif mass=='26.981539':elementnum=13 - else: - print 'no matching mass value. The method will exit' - return - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - elif routine=='atomtype': - for line in self.surface: - if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ - self.atomtype=='molecular': - type=int(line[2])-1 #3rd position - else: - type=int(line[1])-1 #2nd position - elementnum=values[type] - l=len(line)-1 - if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ - self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ - self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ - self.atomtype=='peri': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - elif self.atomtype=='dipole': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) - elif self.atomtype=='ellipsoid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) - elif self.atomtype=='hybrid': - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) - f.close() - -def molecules(data,init,final,processors, method='all'): - """ There are two ways to initialize the class Lmpsmolecule. - Method controls which way is chosen. - Acceptable values for Method are 'all', 'atom'. - The default method is 'all'""" - molecule=[] - from multiprocessing import Pool - p=Pool(processors) - for i in range(init,final+1): - molecule.append(p.apply_async(Lmpsmolecule,(i,data,method,))) - for i in range(len(molecule)): - molecule[i]=molecule[i].get() - p.close() - p.join() - return molecule - -class Lmpsmolecule: #Technically should be a meta class but written as a separate class for easier coding. - def __init__(self,moleculenum,data,method): - """initiates lammps molecule structures - and than extract the appropriate molecular structures from the base class data""" -# ***** Lammps Molecule Structures - self.keywords=['Atoms']#include atoms here since this will be in every instance of this class - self.atoms=[] #extract - self.angles=[] #extract if keyword is there - self.bonds=[] #extract if keyword is there - self.dihedrals=[] #extract if keyword is there - self.impropers=[] #extract if keyword is there - self.velocities=[] #extract if keyword is there -# ***** Molecule number - self.moleculenum=moleculenum -# ***** Extracting the moleculue's atom information from data - self.extract(data,method) -# ***** If methods is 'all' then self.extract will extract all of the molecule's information from data - - def extract(self,data,method): - """uses base class data to extract the molecules atoms - and any other molecule data from molecule moleculenum. This extraction is done in a two step process. - Step 1: extract data.atoms with moleculenum and renumber self.atoms beginning from 1 - store extracted atom numbers from data.atoms in a list called temp - Step 2: pass temp and data to method changeatomnum - which extracts the rest of the Lammps Molecule structures from data - and changes the atomnumbers in those structures to match the ones already in self.atoms""" - #checking to make sure atomtype is a valid molecule - #if not a valid molecule print error and exit method - if data.atomtype=='full' or data.atomtype=='molecular': -# ***** Sets the molecule's atomtype - self.atomtype=data.atomtype - else: - print "not a valid molecular structure" - return - #extract the molecule self.moleculenum from data.atom to self.atom - atomnum=1 - temp=[] - for i in range(len(data.atoms)): - if int(data.atoms[i][1])==self.moleculenum: - temp.append(data.atoms[i][0]) #store extracted atomnumbers into temp - self.atoms.append(data.atoms[i]) #store extracted atom into self.atom - self.atoms[atomnum-1][0]=str(atomnum) #change extracted atom to the correct atomnumber - atomnum+=1 #update atomnumber - #extract the rest of the Lammps Molecule structures from data using changeatomnum - if method=='atom': - return - else: - self.changeatomnum(temp,data) - - def changeatomnum(self,temp,data=' '): - """changes the atomnumbers in Lmpsmolecule structures angles, bonds, dihedrals, impropers, - and velocities in a three step process. - If data is defined extract the rest of the keywords used for Lmpsmolecule. - Step 1A:If data is defined copy from data one of the above structures. - If data is not defined skip this step. - Step 1B:If data is defined remove the rows of copy which do not contain any values from temp - Step 2: If data is defined extract from copy to an above Lmpsmolecule structure and remove the extracted rows - If data is not defined skip this step. - Step 3: Use temp and self.atoms to convert the atomnumbers in Lmpsmolecule structures - to the correct values. - temp and self.atoms line up, so temp[i] and self.atoms[i][0] - correspond to the current Lmpsmolecule structures atom numbers - and correct values - will use booleanarray class to ensure that lmpsmolecule's structure values are altered only once.""" - #Step 1 and Step 2 - if data!=' ': - #extract molecular keywords from data.keywords - for keywords in data.keywords: - if keywords=='Angles' or keywords=='Bonds' or keywords=='Dihedrals' or\ - keywords=='Impropers' or keywords=='Velocities': - self.keywords.append(keywords) - for keywords in self.keywords: - if keywords!='Atoms': print 'extracting the data from', keywords - if keywords=='Angles': - copy=self.copy(data.angles) #Step 1A - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.angles.append(copy[j]) - l=len(self.angles)-1 - self.angles[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Bonds': - copy=self.copy(data.bonds) #Step 1A - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.bonds.append(copy[j]) - l=len(self.bonds)-1 - self.bonds[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Dihedrals': - copy=self.copy(data.dihedrals) #Step 1A - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - structnum=1 - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.dihedrals.append(copy[j]) - l=len(self.dihedrals)-1 - self.dihedrals[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Impropers': - copy=self.copy(data.impropers) #Step 1B - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(2,len(copy[j])): - if copy[j][i]==item: - found.append(j) - self.impropers.append(copy[j]) - l=len(self.impropers)-1 - self.impropers[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - elif keywords=='Velocities': - copy=self.copy(data.velocities) #Step 1 - dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep - for j in range(len(copy)): #Step 1B - dnr.append(0) #adds 0 to all list elements of dnr - for item in temp: #finds copied structure that has temp values - for j in range(len(copy)): - for i in range(1): - if copy[j][i]==item: - dnr[j]=1 #changes jth list element of dnr to 1 - break - remove=[] - for j in range(len(dnr)): # finds dnr values that are still 0 - if dnr[j]==0: - remove.append(j) #and appends their index value to the list remove - copy=self.deleterows(copy,remove) #removes all unneeded rows from copy - structnum=1 - print 'the length of data is', len(copy) - for item in temp: #Step 2 - found=[] - for j in range(len(copy)): - for i in range(1): - if copy[j][i]==item: - found.append(j) - self.velocities.append(copy[j]) - l=len(self.velocities)-1 - self.velocities[l][0]=str(structnum) - structnum+=1 - break - # print 'the item is', item - # print 'found is', found - copy=self.deleterows(copy,found) - - #Step 3 - for keywords in self.keywords: - if keywords!='Atoms': print 'altering data structure values for', keywords - if keywords=='Angles': - copy=self.copy(self.angles) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.angles[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Bonds': - copy=self.copy(self.bonds) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.bonds[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Dihedrals': - copy=self.copy(self.dihedrals) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.dihedrals[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Impropers': - copy=self.copy(self.impropers) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(2,len(copy[j])): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.impropers[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - elif keywords=='Velocities': - copy=self.copy(self.velocities) - array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values - for i in range(len(temp)): - if temp[i]==self.atoms[i][0]: continue - for j in range(len(copy)): - for k in range(1): - if copy[j][k]==temp[i]: - if array.getelement(j,k): #if the boolean array is true - self.velocities[j][k]=self.atoms[i][0] - array.setelement(j,k,False) - break - - def copy(self,structure): - """copies structure to same and returns same.""" - same=[] - for row in structure: - same.append(row) - return same - - def deleterows(self,structure,rows): # run through this {structure is list of strings and rows is list - #of numbers} - """delete rows in a structure and shifts the structure up - rows must be in increasing order for this algorithm to work correctly""" - new=[] - #multiple copying of b to the rows being replaced. - if rows==[]: - for line in structure: - new.append(line) #if no rows need replacing copy structure - return new - for i in range(rows[0]): - new.append(structure[i]) #copy structure to new until the first replaced row - count=0 - for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over - for j in range(i+1+count,len(structure)): - for val in rows: - if val==j: - count+=1 - break - if val==j:continue - else: - new.append(structure[j]) - break - return new - - def modifyatom(self,atomnumber,column,newvalue): - """modifies self.atom[atomnumber-1][column] to newvalue. - *note: newvalue needs to be a string - if column is 0 than changeatomnum method might need runnning for all atoms - that have had their atomnumber(column=0) modified. - changeatomnum method is not ran in this method when column=0""" - self.atoms[atomnumber-1][column]=newvalue - - - def deleteatoms(self,atomnumbers,atomid): - """Algorithm to find all atoms bonded to atomnumbers in the direction of atomid. - Atomid can be a list or a single integer. The single integer corresponds to atom's atomtype value. - The list corresponds to the atom's atomid values. The only difference between both cases is in the top portion of code. - When all bonded atoms have been found; ie: (the modified return values from findbonds yields an empty list); - delete those bonded atoms and all molecule structures which contain those atoms. - Convert the list of bonded atoms into rows and delete those rows from molecule.atoms""" - print 'finding atoms to delete' - bondedatoms=[] - # 1st iteration - nextatoms=self.findbonds(atomnumbers) - try: # tests whether atomid is a list or a single integer - atomid[0] - except TypeError: - #need to remove atoms from nextatoms which dont have the proper atom id - testflag=True - i=0 - while testflag: - if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop - if int(self.atoms[nextatoms[i]-1][2])!=atomid:#uses the atom id for the row in atoms and than checks atom id - del nextatoms[i] #delets the atom at i - i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased - i+=1 #increase i by 1 - else: - #need to remove atoms from nextatoms which dont have the proper atom id - testflag=True - i=0 - while testflag: - if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop - keep=False - for id in atomid: - if int(self.atoms[nextatoms[i]-1][0])==id: #checking if atomid is in next atom - keep=True #keep this atom - break - if not keep: - del nextatoms[i] #delets the atom at i - i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased - i+=1 #increase i by 1 - - #append next atoms into bondedatoms - #copy next atoms into prevatoms - prevatoms=[] - for atom in nextatoms: - bondedatoms.append(atom) - prevatoms.append(atom) - - - #2nd iteration - if prevatoms==[]: - print 'no bonds were found in first iteration that had atomid criteria' - return - - nextatoms=self.findbonds(prevatoms) - #need to remove atoms from nextatoms which are in atomnumbers - for atom in atomnumbers: - for i in range(len(nextatoms)): - if nextatoms[i]==atom: #checking if atom is in next atom - del nextatoms[i] #delete the atom at i - break - if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms - - #append next atoms into bondedatoms - #copy next atoms into prevatoms - prevatoms=[] - for atom in nextatoms: - bondedatoms.append(atom) - prevatoms.append(atom) - - #iterative process for finding the rest of the atoms bonded to atomnumbers in the direction of atomid. - while prevatoms!=[]: - nextatoms=self.findbonds(prevatoms) - #need to remove atoms from nextatoms which are in the prevatoms - for atom in bondedatoms: - for i in range(len(nextatoms)): - if nextatoms[i]==atom: #checking if atom is in next atom - del nextatoms[i] #delete the atom at i - break - if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms - - #append next atoms into bondedatoms - #copy next atoms into prevatoms - prevatoms=[] - for atom in nextatoms: - bondedatoms.append(atom) - prevatoms.append(atom) - - print 'the atoms to delete are', bondedatoms - print 'deleting atoms from structures' - #delete bonded atoms from the molecule's structures except the atom structure - for i in range(1,len(self.keywords)): #goes through all keywords except the atom keyword - print self.keywords[i] - if self.keywords[i]=='Angles': - rows=self.findatomnumbers(bondedatoms,self.angles,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.angles=self.deleterows(self.angles,rows) #requires that rows be in increasing order - elif self.keywords[i]=='Bonds': - rows=self.findatomnumbers(bondedatoms,self.bonds,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.bonds=self.deleterows(self.bonds,rows)#requires that rows be in increasing order - elif self.keywords[i]=='Dihedrals': - rows=self.findatomnumbers(bondedatoms,self.dihedrals,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.dihedrals=self.deleterows(self.dihedrals,rows) #requires that rows be in increasing order - elif self.keywords[i]=='Impropers': - rows=self.findatomnumbers(bondedatoms,self.impropers,False) - rows=self.listorder(rows) #to order the rows in increasing order - self.impropers=self.deleterows(self.impropers,rows) #requires that rows be in increasing order - elif self.keywords[i]=='Velocities': - rows=self.findatomnumbers(bondedatoms,self.velocities,True) - rows=self.listorder(rows) #to order the rows in increasing order - self.velocities=self.deleterows(self.velocities,rows) #requires that rows be in increasing order - - print 'Atoms' - #convert bondedatoms from atom numbers to row numbers - for i in range(len(bondedatoms)): - bondedatoms[i]-=1 - bondedatoms=self.listorder(bondedatoms) #to order the row numbers in increasing order - #delete bonded atoms (row numbers) from the atom structure - self.atoms=self.deleterows(self.atoms,bondedatoms) #requires that row numbers be in increasing order - - def findatomnumbers(self,atomnumbers,structure,vflag): #need to read through this algorithm - """Algorithm to find atomnumbers in a molecule structure except. - Atoms structure is not handled in here. - Returns a list of the rows in which the atomnumbers are contained in the molecule structure""" - rows=[] - if vflag: #for handling velocity structure - for atom in atomnumbers: - for i in range(len(structure)): - if int(structure[i][0])==atom: - #duplicate rows for vflag=True are not possible. - rows.append(i) - break - else: #for handling all other structures except atoms - for atom in atomnumbers: - for i in range(len(structure)): - for j in range(2,len(structure[i])): - if int(structure[i][j])==atom: - #need to make sure duplicate value of rows are not being added - if rows==[]: - rows.append(i) #appends the row number - else: - #checking for duplicate values of rows - duplicateflag=0 - for k in range(len(rows)): - if rows[k]==i: - duplicateflag=1 - break - if duplicateflag==0: #if no duplicates adds bond number - rows.append(i) #appends the row number - break - print 'the finished row is', rows - return rows - - def listorder(self,struct): - """Takes struct and organizes the list from least to greatest. - If the list is already ordered this algorithm will do nothing.""" - if len(struct)==1: return struct #with the length at 1; there is only one element and therefore nothing to order - for i in range(1,len(struct)): #when i=0, struct will not change; therefore its skipped - copy=struct[i] - for j in range(i-1,-1,-1): - struct[j+1]=struct[j] - if copy >struct[j]: - struct[j+1]=copy - break - elif j==0: - struct[j]=copy - #dont need a break here because this is the last j value in the for loop - print 'the organized row is', struct - return struct - - - - def findbonds(self,atomnumbers): - """Algorithm to find all atoms bonded to atomnumbers. - Returns a list of atomnumbers""" - #finds the bonds in which the atomnumbers are located - bondids=[] - for i in range(len(atomnumbers)): - for j in range(len(self.bonds)): - for k in range(2,len(self.bonds[j])): - if int(self.bonds[j][k])==atomnumbers[i]: - if bondids==[]: - bondids.append(int(self.bonds[j][0])) #appends the bond number - else: - #checking for duplicates of bondids - duplicateflag=0 - for l in range(len(bondids)): - if bondids[l]==int(self.bonds[j][0]): - duplicateflag=1 - break - if duplicateflag==0: #if no duplicates adds bond number - bondids.append(int(self.bonds[j][0])) - break - - #Using bondids find the atoms bonded to atomnumbers - bondedatoms=[] - from math import fabs - for id in bondids: - for atoms in atomnumbers: - found=False - for i in range(2,len(self.bonds[id-1])): - if int(self.bonds[id-1][i])==atoms: - j=int(fabs(i-5)) #switches the index from the atomnumber location to the other location - bondedatoms.append(int(self.bonds[id-1][j])) #appends the atomnuber at the other location - found=True - break - if found==True: break - return bondedatoms - - def findparticlebondingpoints(self,particle,atomid,cutoffdistance,bondnumber): - """Particle is a particlesurfaceobject, atomid is an int. - Finds atoms with atomid in the molecule which are less than the cutoffdistance from atoms in the particle. - The found atoms and particles locations are stored in a 3 dimensional list called possiblebonds - The first index corresponds with the molecule's atom - The second index correspons with the molecule/particle combination - The third index corresponds with whether the value is the molecule or the particle - Always bonds the two ends of the molecule that meet cutoff requirement. - All other possible bonds are randomly chosen until the required bondnumbers are met. - After every bond is chosen, the particle object's boolean list is updated, and possiblebonds is updated. - The update to possiblebonds involves removing the row from which the bonded molecule's atom is located - and also removing the particle atom and it's corresponding bonded atom from other rows of possiblebonds. - The final bonds are all stored in self.bonding as a 2 dimensional list""" - possiblebonds=[] - for i in range(len(self.atoms)): - if int(self.atoms[i][2])==atomid: - row=[] - for j in range(len(particle.surface)): - #assumes molecule and particle have same atomtype if not true than atomdistance will give bad value - if atomdistance(self.atoms[i],particle.surface[j],self.atomtype)<=cutoffdistance: - if particle.getbool(j): row.append([i,j]) #if not bonded than can form a possible bond - if row!=[]:possiblebonds.append(row) #need to correct this.... - - #initiate section which assigns bonds into bonding information - bonds=0 - self.bondinginformation=[] #initiate new class member - - #Checks to see if no bonds are possible [2 possible cases] - if possiblebonds==[]: - print 'no possible bonds can be formed' - return - if bondnumber==0: - print 'bondnumber is 0; so, no possible bonds can form' - return - - #section which assigns a bond to the first molecule atom which can be bonded. - self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) - bonds+=1 - if bonds==bondnumber: return - del possiblebonds[0] #deletes possible bonds to the first molecule which can be bonded - l=len(self.bondinginformation)-1 - possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) #updates possiblebonds - #by removing any bonds which contain the newly bonded particle. - - if possiblebonds==[]:return - #section which finds the last molecule atom which can be bonded - l=len(possiblebonds)-1 - while possiblebonds[l]==[]:# to find the last molecule atom which can be bonded - if possiblebonds==[]:return - del possiblebonds[l] #since there are no more possible bonds in this location delete - l-=1 #go to next possible spot where the last molecule atom could be bonded - - #section which assigns a bond to the last molecule atom which can be bonded. - self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,l)) - bonds+=1 - if bonds==bondnumber: return - del possiblebonds[l] #deletes possible bonds to the last molecule which can be bonded - l=len(self.bondinginformation)-1 - possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) - - if bondnumber-bonds>=len(possiblebonds): #the rest of the bonds are assigned in order - while possiblebonds!=[]: - if possiblebonds[0]==[]: #if row of possible bonds is empty then delete the row - del possiblebonds[0] - else: #else find a bond in the row of possible bonds - self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) - #dont need to update bonds since possiblebonds will become empty at the same time or before bonds - #is equal to bondnumber - del possiblebonds[0] - l=len(self.bondinginformation)-1 - possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) - return - else: #the rest of the bonds are assigned randomly - from random import randint #use to randomly choose an index to bond. - while bondsx,y,z[molecular] - # for j in range(3,6): - # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here - #elif self.atomtype=='full':#4-6->x,y,z[full] - # for j in range(4,7): - # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here - #alters the atomtype to newid of the molecule's atoms bonded to the particle. - self.modifyatom(self.bondinginformation[i][0]+1,2,newid) #uses the atomid here - if self.atomtype=='full': - # Alters the charge of the molecule's atoms bonded to the particle to newcharge - self.modifyatom(self.bondinginformation[i][0]+1,3,newcharge) - - #This is a separate loop so atom id's and row indexes for previous steps wont get out of sync - #create atomnumbers to begin deletion process. - atomnumbers=[] - for i in range(len(self.bondinginformation)): - atomnumbers.append(self.bondinginformation[i][0]+1)#using actual atomnumbers rather than the row index - - #Call algorithm to find all atoms bonded to atomnumbers in the direction of atomid. - #Than delete those atoms and all molecule structures which contain those atoms. - self.deleteatoms(atomnumbers,atomid) - - print 'beginning deletion process of the surface atoms for which the molecule atoms have replaced' - #Goes through the bondinginformation and superficially removes the surfaceatom - for i in range(len(self.bondinginformation)): - particle.removesurfatom(self.bondinginformation[i][1]) #uses the row number - #Allows the particle extract method used outside this class to remove this atom. - - def createxyz(self,file,data,routine='mass', values=None): - """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. - The mass version is assessed by setting the routine to 'mass' which is the default method. - The other version is assessed by setting the routine to 'atomtype'. - The other version takes values which is a list containing the value the user wants to assign those atomtypes to. - The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. - This makes it easier to find the atomtype and assign the value from the list - All atom data is assumed to have image flags in the data.""" - f=open(file,'w') - f.write('{0}\n'.format(len(self.atoms))) - f.write('atoms\n') - if routine=='mass': - for line in self.atoms: - type=int(line[2])-1 - mass=data.masses[type][1] - if mass=='12.0107': elementnum=6 - elif mass=='15.9994': elementnum=8 - elif mass=='26.9815':elementnum=13 - else: - print 'no matching mass value. The method will exit' - return - l=len(line)-1 - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - f.close() - elif routine=='atomtype': - for line in self.atoms: - type=int(line[2])-1 - elementnum=values[type] - l=len(line)-1 - f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) - f.close() +# +# +# lmpsdata.py +# +# For reading, writing and manipulating lammps data files +# For calculation of certain properties using lammps data files +# For creating VMD input text files using lammps data files +# All x,y,z calculations assume the information includes image flags + +class Lmpsdata: + def __init__(self,file,atomtype): + """initiates lammps data structures""" + self.atomtype=atomtype + self.keywords=[] + self.atoms=[] + self.angles=[] + self.bonds=[] + self.dihedrals=[] + self.dipoles=[] + self.impropers=[] + self.masses=[] + self.shapes=[] + self.velocities=[] + self.anglecoef=[] + self.bondcoef=[] + self.dihedralcoef=[] + self.impropercoef=[] + self.paircoef=[] + self.read(file) + + def read(self,file): + """Reads in lammps data file + Skips the first line of the file (Comment line) + First reads the header portion of the file (sectflag=1) + blank lines are skipped + header keywords delineate an assignment + if no header keyword is found, body portion begins + Second reads the body portion of the file (sectflag=2) + first line of a section has only a keyword + next line is skipped + remaining lines contain values + a blank line signifies the end of that section + if no value is listed on a line than a keyword must be used + File is read until the end + The keywords read in are stored in self.keywords""" + if file=='': + print 'no file is given. Will have to build keywords and class structures manually' + return + sectflag=1 + f=open(file,'r') + f.readline() + for line in f: + row=line.split() + if sectflag==1: + if len(row)==0: + #skip line the line is blank + pass + elif len(row)==1: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==2: + if row[1]=='atoms': + self.atomnum=row[0] + self.keywords.append('atoms') + elif row[1]=='bonds': + self.bondnum=row[0] + self.keywords.append('bonds') + elif row[1]=='angles': + self.anglenum=row[0] + self.keywords.append('angles') + elif row[1]=='dihedrals': + self.dihedralnum=row[0] + self.keywords.append('dihedrals') + elif row[1]=='impropers': + self.impropernum=row[0] + self.keywords.append('impropers') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==3: + if row[1]=='atom' and row[2]=='types': + self.atomtypenum=row[0] + self.keywords.append('atom types') + elif row[1]=='bond' and row[2]=='types': + self.bondtypenum=row[0] + self.keywords.append('bond types') + elif row[1]=='angle' and row[2]=='types': + self.angletypenum=row[0] + self.keywords.append('angle types') + elif row[1]=='dihedral' and row[2]=='types': + self.dihedraltypenum=row[0] + self.keywords.append('dihedral types') + elif row[1]=='improper' and row[2]=='types': + self.impropertypenum=row[0] + self.keywords.append('improper types') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==4: + if row[2]=='xlo' and row[3]=='xhi': + self.xdimension=[row[0], row[1]] + self.keywords.append('xlo xhi') + elif row[2]=='ylo' and row[3]=='yhi': + self.ydimension=[row[0], row[1]] + self.keywords.append('ylo yhi') + elif row[2]=='zlo' and row[3]=='zhi': + self.zdimension=[row[0], row[1]] + self.keywords.append('zlo zhi') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==5: + if row[1]=='extra' and row[2]=='bond' and row[3]=='per' and row[4]=='atom': + self.extrabonds=row[0] + self.keywords.append('extra bond per atom') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif len(row)==6: + if row[3]=='xy' and row[4]=='xz' and row[5]=='yz': + self.tilt=[row[0], row[1], row[2]] + self.keywords.append('xy xz yz') + else: + # Set Sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + else: + # set sectflag to 2, assume line is a keyword + sectflag=2 + checkkey=1 #ensures keyword will be checked in body portion + keyword=row + elif sectflag==2: + if checkkey==1: + if len(keyword)==1: + if keyword[0]=='Atoms' or keyword[0]=='Velocities' or keyword[0]=='Masses' or\ + keyword[0]=='Shapes' or keyword[0]=='Dipoles' or keyword[0]=='Bonds' or\ + keyword[0]=='Angles' or keyword[0]=='Dihedrals' or keyword[0]=='Impropers': + bodyflag=1 + blanknum=0 + self.keywords.append(keyword[0]) + checkkey=0 + else: + bodyflag=0 + checkkey=0 + elif len(keyword)==2: + if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ + row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included + bodyflag=1 + blanknum=0 + self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) + checkkey=0 + else: + bodyflag=0 + checkkey=0 + else: + #egnore line and set bodyflag=0 + bodyflag=0 + checkkey=0 + if bodyflag==0: #bodyflag 0 means no body keyword has been found + if len(row)==1: + if row[0]=='Atoms' or row[0]=='Velocities' or row[0]=='Masses' or\ + row[0]=='Shapes' or row[0]=='Dipoles' or row[0]=='Bonds' or\ + row[0]=='Angles' or row[0]=='Dihedrals' or row[0]=='Impropers': + bodyflag=1 + blanknum=0 + keyword=row + self.keywords.append(keyword[0]) + else: + #egnore line + pass + elif len(row)==2: + if row[1]=='Coeffs' and (row[0]=='Pair' or row[0]=='Bond' or row[0]=='Angle' or\ + row[0]=='Dihedral' or row[0]=='Improper'):#class 2 force field keywords not included + bodyflag=1 + blanknum=0 + keyword=row + self.keywords.append('{0} {1}'.format(keyword[0],keyword[1])) + else: + #egnore line + pass + else: + #egnore line + pass + elif bodyflag==1: #currently assumes 1 or more blank lines are between body data keywords + if len(row)==0: + blanknum+=1 + if blanknum>1: + bodyflag=0 + elif len(keyword)==1: + if keyword[0]=='Atoms': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.atoms.append(row) + elif keyword[0]=='Velocities': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.velocities.append(row) + elif keyword[0]=='Masses': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.masses.append(row) + elif keyword[0]=='Shapes': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.shapes.append(row) + elif keyword[0]=='Dipoles': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.dipoles.append(row) + elif keyword[0]=='Bonds': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.bonds.append(row) + elif keyword[0]=='Angles': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.angles.append(row) + elif keyword[0]=='Dihedrals': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.dihedrals.append(row) + elif keyword[0]=='Impropers': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.impropers.append(row) + else: + #egnore line and change bodyflag to 0 + bodyflag=0 + elif len(keyword)==2: + if keyword[0]=='Pair' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.paircoef.append(row) + elif keyword[0]=='Bond' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.bondcoef.append(row) + elif keyword[0]=='Angle' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.anglecoef.append(row) + elif keyword[0]=='Dihedral' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.dihedralcoef.append(row) + elif keyword[0]=='Improper' and keyword[1]=='Coeffs': + try: + int(row[0]) + except ValueError: + keyword=row + checkkey=1 + else: + self.impropercoef.append(row) + else: + #egnore line and change bodyflag to 0 + bodyflag=0 + else: + #egnore line and change bodyflag to 0 + bodyflag=0 + f.close() + + def write(self,file,modflag): + """Write lammps data files using the lammps keywords and lammpsdata structures + writes first line of the file as a Comment line + if no modifications to any of the lammpsdata structures (modflag=0) + Use Keywords to write lammpsdata structures directly + if modifications to any of the lammpsdata structures (modflag=1) + Key Lammpsdata structures like atom numbers, coefficient numbers + need to be modified to match the other modified lammpsdata structures + This section will still use the keywords to write lammpsdata structures. + For all modflags, the code will write data to the file until all of the + keyword's data structures have been finished writing. + The keywords are stored in self.keywords""" + f=open(file,'w') + f.write('polymer data file\n') + for row in self.keywords: + if row=='atoms': + if modflag==0: + f.write('{0} {1}\n'.format(self.atomnum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.atoms),row)) + elif row=='bonds': + if modflag==0: + f.write('{0} {1}\n'.format(self.bondnum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.bonds),row)) + elif row=='angles': + if modflag==0: + f.write('{0} {1}\n'.format(self.anglenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.angles),row)) + elif row=='dihedrals': + if modflag==0: + f.write('{0} {1}\n'.format(self.dihedralnum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.dihedrals),row)) + elif row=='impropers': + if modflag==0: + f.write('{0} {1}\n'.format(self.impropernum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.impropers),row)) + elif row=='atom types': + if modflag==0: + f.write('{0} {1}\n'.format(self.atomtypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.masses),row)) + elif row=='bond types': + if modflag==0: + f.write('{0} {1}\n'.format(self.bondtypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.bondcoef),row)) + elif row=='angle types': + if modflag==0: + f.write('{0} {1}\n'.format(self.angletypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.anglecoef),row)) + elif row=='dihedral types': + if modflag==0: + f.write('{0} {1}\n'.format(self.dihedraltypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.dihedralcoef),row)) + elif row=='improper types': + if modflag==0: + f.write('{0} {1}\n'.format(self.impropertypenum,row)) + elif modflag==1: + f.write('{0} {1}\n'.format(len(self.impropercoef),row)) + elif row=='xlo xhi': + f.write('{0} {1} {2}\n'.format(self.xdimension[0],self.xdimension[1],row)) + elif row=='ylo yhi': + f.write('{0} {1} {2}\n'.format(self.ydimension[0],self.ydimension[1],row)) + elif row=='zlo zhi': + f.write('{0} {1} {2}\n'.format(self.zdimension[0],self.zdimension[1],row)) + elif row=='extra bond per atom': + f.write('{0} {1}\n'.format(self.extrabonds,row)) + elif row=='xy xz yz': + f.write('{0} {1} {2} {3}\n'.format(self.tilt[0],self.tilt[1],self.tilt[2],row)) + elif row=='Atoms': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.atoms: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Velocities': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.velocities: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Masses': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.masses: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Shapes': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.shapes: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Dipoles': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.dipoles: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Bonds': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.bonds: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Angles': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.angles: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Dihedrals': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.dihedrals: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + elif row=='Impropers': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.impropers: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Pair Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.paircoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Bond Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.bondcoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Angle Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.anglecoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Dihedral Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.dihedralcoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + elif row=='Improper Coeffs': + f.write('\n{0}'.format(row)) #new line between header and body portion or two body keywords + f.write('\n') #new line between body keyword and body data + for line in self.impropercoef: + f.write('\n') #creates a new line for adding body data + for item in line: + f.write(' {0}'.format(item)) #adds in each piece of body data with space imbetween + f.write('\n') #allows space to be added between the end of body data and a new keyword + else: + pass + f.close() + + def atomorder(self): + """Takes self.atoms and organizes the atom id from least to greatest. + If the atom ids are already ordered this algorithm will do nothing.""" + current=range(len(self.atoms[0])) # initialize current [assumes self.atoms coloumn #'s does not change] + for i in range(1,len(self.atoms)): #when i=0, self.atoms will not change; therefore its skipped + for k in range(len(self.atoms[i])): + current[k]=self.atoms[i][k] + for j in range(i-1,-1,-1): + for k in range(len(self.atoms[j])): + self.atoms[j+1][k]=self.atoms[j][k] + if int(current[0]) > int(self.atoms[j][0]): + for k in range(len(current)): + self.atoms[j+1][k]=current[k] + break + elif j==0: + for k in range(len(current)): + self.atoms[j][k]=current[k] + #dont need a break here because this is the last j value in the for loop + + def addatoms(self, atoms, retlist=False): + """Appends atoms to self.atoms. Assumes atoms are written in the correct atomtype format. + Change added atom numbers in self.atoms so self.atoms will be in increasing sequential order. + If retlist is True return a list of the modified atom numbers otherwise exit.""" + initpos=len(self.atoms) #Store index of first appended atoms + for item in atoms: + self.atoms.append(range(len(item))) #initializing spots for the new atoms to go + numberchange=[] #initiate number change where the changed atom numbers will be stored + count=0 + for i in range(initpos,len(self.atoms)): + for j in range(len(self.atoms[i])): + if j==0: + self.atoms[i][0]=str(i+1) + numberchange.append(str(i+1)) + else: + self.atoms[i][j]=atoms[count][j] + count+=1 + if retlist: return numberchange + else: return #need to redo this algorithm so their is no referencing going on. + + def adddata(self,data,keyword): + """Adds data to a keyword's existing data structure + All body keywords are viable except Atoms which has its own method + All header keywords will do nothing in this algrorithm because they have their own algorithm + changes the body id number so id numbers will be in sequential order""" + if keyword=='Velocities': + pos=len(self.velocities) + for item in data: + self.velocities.append(item) #adds data to existing data structure + self.velocities[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Masses': + pos=len(self.masses) + for item in data: + self.masses.append(item) #adds data to existing data structure + self.masses[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Shapes': + pos=len(self.shapes) + for item in data: + self.shapes.append(item) #adds data to existing data structure + self.shapes[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Dipoles': + pos=len(self.dipoles) + for item in data: + self.dipoles.append(item) #adds data to existing data structure + self.dipoles[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Bonds': + pos=len(self.bonds) + for item in data: + self.bonds.append(item) #adds data to existing data structure + self.bonds[pos][0]=str(pos+1) + pos+=1 + elif keyword=='Angles': + pos=len(self.angles) + for item in data: + self.angles.append(item) #adds data to existing data structure + self.angles[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Dihedrals': + pos=len(self.dihedrals) + for item in data: + self.dihedrals.append(item) #adds data to existing data structure + self.dihedrals[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Impropers': + pos=len(self.impropers) + for item in data: + self.impropers.append(item) #adds data to existing data structure + self.impropers[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Pair Coeffs': + pos=len(self.paircoef) + for item in data: + self.paircoef.append(item) #adds data to existing data structure + self.paircoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Bond Coeffs': + pos=len(self.bondcoef) + for item in data: + self.bondcoef.append(item) #adds data to existing data structure + self.bondcoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Angle Coeffs': + pos=len(self.anglecoef) + for item in data: + self.anglecoef.append(item) #adds data to existing data structure + self.anglecoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Dihedral Coeffs': + pos=len(self.dihedralcoef) + for item in data: + self.dihedralcoef.append(item) #adds data to existing data structure + self.dihedralcoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + elif keyword=='Improper Coeffs': + pos=len(self.impropercoef) + for item in data: + self.impropercoef.append(item) #adds data to existing data structure + self.impropercoef[pos][0]=str(pos+1) #changing body id number + pos+=1 + +# def modifiydata(data,keyword): Will not implement +# """for modifying header data""" + + def changeatomnum(self,data,originalatoms,atomchanges,vflag=False): + """Takes data which contains atom ids + and alters those ids from the original atom id system in originalatoms + to the new atom id system in atomchanges.""" + #set up boolean array to match the size of data and with all True values +# print atomchanges + array=booleanarray(len(data),len(data[0]),True) +# print originalatoms + if vflag: # for changing atomnumbers for velocities + for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges + if originalatoms[i][0]==atomchanges[i]: continue + for j in range(len(data)): + for k in range(1): + if data[j][k]==originalatoms[i][0]: #checks if the atom id in data + #matches the atom id in origianalatoms + if array.getelement(j,k): #if the boolean array is true + #set the boolean array to False and + #change the atom id in data to atomchanges + array.setelement(j,k,False) + data[j][k]=atomchanges[i] + break + #the change of boolean array to False insures + #the atom id in data will only be changed once. + else: # for changing atom numbers for everything else + for i in range(len(originalatoms)): #len of originalatoms should match len of atomchanges + if originalatoms[i][0]==atomchanges[i]: continue + for j in range(len(data)): + for k in range(2,len(data[j])): + if data[j][k]==originalatoms[i][0]: #checks if the atom id in data + #matches the atom id in origianalatoms + if array.getelement(j,k): #if the boolean array is true + #set the boolean array to False and + #change the atom id in data to atomchanges + array.setelement(j,k,False) + data[j][k]=atomchanges[i] + break + #the change of boolean array to False insures + #the atom id in data will only be changed once. +# print data + return data + + def deletebodydata(self,keyword): + """Changes a keyword's class data structure to an empty structure""" + if keyword=='Velocities': + self.velocities=[] + elif keyword=='Masses': + self.masses=[] + elif keyword=='Shapes': + self.shapes=[] + elif keyword=='Dipoles': + self.dipoles=[] + elif keyword=='Bonds': + self.bonds=[] + elif keyword=='Angles': + self.angles=[] + elif keyword=='Dihedrals': + self.dihedrals=[] + elif keyword=='Impropers': + self.impropers=[] + elif keyword=='Pair Coeffs': + self.paircoef=[] + elif keyword=='Bond Coeffs': + self.bondcoef=[] + elif keyword=='Angle Coeffs': + self.anglecoef=[] + elif keyword=='Dihedral Coeffs': + self.dihedralcoef=[] + elif keyword=='Improper Coeffs': + self.impropercoef=[] + elif keyword=='Atoms': + self.atoms=[] + + def extractmolecules(self,molecule): + """Takes the variable molecule and + extracts the individual molecules' data back into lmpsdata. + This extraction takes place through a 4 step process. + Step 1: Use a molecule's keywords to alter the lmpsdata data structures to empty. + To accomplish this procedure use the lmpsdata method deletebodydata. + Step 2: Add the molecules' atoms to lmpsdata's atoms using the method addatoms. + Return a list of atom id changes for each molecule. + Step 3: Utilize each molecules list of atom id changes to change their data's atom id numbers. + Uses changeatomnum and returns the altered molecule's data. + Step 4: Add the altered molecules' data to lmpsdata's data using the method adddata""" + #Use molecule index 0's keyword to change the equivalent lmpsdata structures to empty + print 'extracting the molecules back to data' + for keyword in molecule[0].keywords: # step 1 + self.deletebodydata(keyword) + atomchanges=[] #initializing step 2 + for i in range(len(molecule)): # step 2 + atomchanges.append(self.addatoms(molecule[i].atoms,True)) + for i in range(len(molecule)): # step 3 + for keyword in molecule[i].keywords: + if keyword=='Angles': + molecule[i].angles=self.changeatomnum(molecule[i].angles,molecule[i].atoms,atomchanges[i]) + if keyword=='Bonds': + molecule[i].bonds=self.changeatomnum(molecule[i].bonds,molecule[i].atoms,atomchanges[i]) + elif keyword=='Dihedrals': + molecule[i].dihedrals=self.changeatomnum(molecule[i].dihedrals,molecule[i].atoms,atomchanges[i]) + elif keyword=='Velocities': + molecule[i].velocities=self.changeatomnum(molecule[i].velocities,molecule[i].atoms,atomchanges[i],True) + elif keyword=='Impropers': + molecule[i].impropers=self.changeatomnum(molecule[i].impropers,molecule[i].atoms,atomchanges[i]) + for i in range(len(molecule)): # step 4 + for keyword in molecule[i].keywords: + if keyword=='Angles': + self.adddata(molecule[i].angles,keyword) + elif keyword=='Bonds': + self.adddata(molecule[i].bonds,keyword) + elif keyword=='Dihedrals': + self.adddata(molecule[i].dihedrals,keyword) + elif keyword=='Velocities': + self.adddata(molecule[i].velocities,keyword) + elif keyword=='Impropers': + self.adddata(molecule[i].impropers,keyword) + + def density(self,ringsize,init,final,file=' '): + """Create spherical shells from the initial radius to the final radius + The spherical shell's thickness is defined by ringsize + Calculate the mass of particles within each spherical shell + Calculate the volume of each spherical shell + Then calculate the density in each spherical shell + Current code is written with the assumption the spheres are centered around the origin + If a file is listed place the results in the variable file otherwise return the results + The distance calculations are written assuming image flags are in the data file""" + rho=[] + r=[init] #initial radius to examine + radius=init+ringsize + while radius=radius**2: + if self.atomtype=='atomic' or self.atomtype=='charge' or\ + self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='granular' or self.atomtype=='peri': + type=int(row[1])-1 + else: + type=int(row[2])-1 + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + elif self.atomtype=='dipole': + l=len(row)-1 + dist=float(row[l-6])**2+float(row[l-7])**2+float(row[l-8])**2 + if dist<(radius+ringsize)**2 and dist>=radius**2: + type=int(row[1])-1 + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + elif self.atomtype=='ellipsoid': + l=len(row)-1 + dist=float(row[l-7])**2+float(row[l-8])**2+float(row[l-9])**2 + if dist<(radius+ringsize)**2 and dist>=radius**2: + type=int(row[1]) + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + elif self.atomtype=='hybrid': + dist=float(row[2])**2+float(row[3])**2+float(row[4])**2 + if dist<(radius+ringsize)**2 and dist>=radius**2: + type=int(row[1]) + mass+=float(self.masses[type][1]) + #assumes self.masses is written in atomtype order + rho.append(mass/volume) + if file==' ': + return r,rho + else: + f=open(file,'w') + for i in range(len(r)): + f.write('{0} {1}\n'.format(r[i],rho[i])) + f.close() + return + + def createxyz(self,file, routine='mass', values=None): + """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. + The mass version is assessed by setting the routine to 'mass' which is the default method. + The other version is assessed by setting the routine to 'atomtype'. + The other version takes values which is a list containing the value the user wants to assign those atomtypes to. + The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. + This makes it easier to find the atomtype and assign the value from the list + All atom data is assumed to have image flags in the data.""" + f=open(file,'w') + f.write('{0}\n'.format(len(self.atoms))) + f.write('atoms\n') + if routine=='mass': + for line in self.atoms: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + mass=self.masses[type][1] + if mass=='12.0107': elementnum=6 + elif mass=='15.9994': elementnum=8 + elif mass=='26.9815':elementnum=13 + else: + print 'no matching mass value. The method will exit' + return + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + elif routine=='atomtype': + for line in self.atoms: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + elementnum=values[type] + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + + +class booleanarray: + """A class that stores boolean values in a list of lists.""" + def __init__(self,rownum, colnum, initval): + """ initialize a list of lists (array) with + rownum correspondinig to the number of lists in the list and + colnum corresponding to the number of elements in the list's list. + initval is the value the list of lists will be initialized with. + initval should be a boolean value.""" + # initializing self.array + self.array=[] + for i in range(rownum): + self.array.append(range(colnum)) + # setting elements of self.array to initval + for i in range(rownum): + for j in range(colnum): + self.setelement(i,j,initval) + + def setelement(self,rownum, colnum, value): + """Assigns value to the list of lists (array) element at rownum and colnum.""" + self.array[rownum][colnum]=value + + def getelement(self,rownum,colnum): + """Returns element in the list of lists (array) at rownum and colnum.""" + return self.array[rownum][colnum] + +def atomdistance(a,b,atomtype): + """Returns the distance between atom a and b. + Atomtype is the style the atom data is written in. + All atom data is assumed to have image flags in the data. + Atom a and atom b are assumed to be the same atomtype.""" + from math import sqrt + if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ + atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ + atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ + atomtype=='peri': + l=len(a)-1 + dist=sqrt((float(a[l-3])-float(b[l-3]))**2\ + +(float(a[l-4])-float(b[l-4]))**2\ + +(float(a[l-5])-float(b[l-5]))**2) + elif atomtype=='dipole': + l=len(a)-1 + dist=sqrt((float(a[l-6])-float(b[l-6]))**2\ + +(float(a[l-7])-float(b[l-7]))**2\ + +(float(a[l-8])-float(b[l-8]))**2) + elif atomtype=='ellipsoid': + l=len(a)-1 + dist=sqrt((float(a[l-7])-float(b[l-7]))**2\ + +(float(a[l-8])-float(b[l-8]))**2\ + +(float(a[l-9])-float(b[l-9]))**2) + elif atomtype=='hybrid': + dist=sqrt((float(a[2])-float(b[2]))**2\ + +(float(a[3])-float(b[3]))**2\ + +(float(a[4])-float(b[4]))**2) + return dist + +def distance(a,coord,atomtype): + """Returns the distance between atom a and coord. + Atomtype is the style the atom data is written in. + All atom data is assumed to have image flags in the data.""" + from math import sqrt #need to alter this slightly + if atomtype=='angle' or atomtype=='atomic' or atomtype=='bond' or\ + atomtype=='charge' or atomtype=='colloid' or atomtype=='electron' or\ + atomtype=='full' or atomtype=='granular' or atomtype=='molecular' or\ + atomtype=='peri': + l=len(a)-1 + dist=sqrt((float(a[l-3])-coord[2])**2\ + +(float(a[l-4])-coord[1])**2\ + +(float(a[l-5])-coord[0])**2) + elif atomtype=='dipole': + l=len(a)-1 + dist=sqrt((float(a[l-6])-coord[2])**2\ + +(float(a[l-7])-coord[1])**2\ + +(float(a[l-8])-coord[0])**2) + elif atomtype=='ellipsoid': + l=len(a)-1 + dist=sqrt((float(a[l-7])-coord[2])**2\ + +(float(a[l-8])-coord[1])**2\ + +(float(a[l-9])-coord[0])**2) + elif atomtype=='hybrid': + dist=sqrt((float(a[2])-coord[0])**2\ + +(float(a[3])-coord[1])**2\ + +(float(a[4])-coord[0])**2) + return dist + + +class particlesurface: + def __init__(self,particle,cutoff,atomid,atomtype,shape='sphere'): + """Builds a particle surface with a specific shape from a particle + The atoms chosen from the surface will have the specific atomid + atomid will be given in terms of an integer and not a string.""" + self.particle=particle.atoms + self.atomtype=atomtype + self.cutoff=cutoff + self.surface=[] + self.particlelocator=[] #stores surface particle locations with respect to the particle + self.deletedatoms=[] + if shape=='sphere': self.createspheresurf(atomid) + + def createspheresurf(self,atomid): + """Assumes sphere is centered around 0,0,0. + Finds maximum distance particle with atomid. + Than all atoms within cutoff distance of max distance + will be included into self.surface + Also will build a list of where the surface particles are + in relationship to the particle. + Will create a booleanarray to keep track of any changes made to the surface.""" + particledist=[] + for row in self.particle: #Stores all of the distances of the particle in particledist + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(row[2]) #3rd position + else: + type=int(row[1]) #2nd position + if type==atomid: #only calculates the distance if the atom has the correct atomid number + particledist.append(distance(row,[0,0,0],self.atomtype)) + else: + particledist.append(0.0) + self.maxdist=max(particledist)# finds the max dist. + for i in range(len(particledist)): + if particledist[i]>=(self.maxdist-self.cutoff): + self.particlelocator.append(i) + self.surface.append(self.particle[i]) + self.bool=booleanarray(len(self.surface),1,True) + + def getsurfatom(self,rownum): + return self.surface[rownum] + + def getbool(self,rownum): + return self.bool.getelement(rownum,0) + + def setbool(self,rownum,value): + self.bool.setelement(rownum,0,value) + + def removesurfatom(self,rownum): + """note this does not actually remove the surface atom. + Instead this adds a value to the list deletedatoms. + This list is later used in extractparticle to actually delete those atoms""" + self.deletedatoms.append(self.particlelocator[rownum]) + + def extractparticle(self): + """"deletesatoms from particle from the list of deletedatoms + and than returns the particle.""" + self.particle=self.deleteatoms(self.particle,self.deletedatoms) + return self.particle + + def deleteatoms(self,structure,rows): + """delete atoms from particle and shifts the structure down""" + new=[] + #multiple copying of b to the rows being replaced. + if rows==[]: + for line in structure: + new.append(line) #if no rows need replacing copy structure + return new + for i in range(rows[0]): + new.append(structure[i]) #copy structure to new until the first replaced row + count=0 + for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over + for j in range(i+1+count,len(structure)): + for val in rows: + if val==j: + count+=1 + break + if val==j:continue + else: + new.append(structure[j]) + break + return new + + def addatom(self,atomtype,charge=None,moleculenum=None): + """Adds an atom to the particle surface between maxdist and the cutoff distance. + This atom is stored in self.particle and self.surface. + In the current coding the particle is centered at (0,0,0). + This method has a required input of atomtype and optional inputs of charge and moleculenum. + This method currently does not support correctly self.atomtype of dipole, electron, ellipsoid, granular, peri or hybrid + Will use the image flags 0,0,0. + Note: The atomtype here is different from the atomtype attribute as part of this class + Note: If the added atom will be required for bonding later than you will need to extract the particle data + and rebuild the surface, because this method doesn't include updates to the required variables due to some coding issues""" + import math, random + # Checks to make sure self.atomtype is not set to an unsupported value + if self.atomtype=='dipole' or self.atomtype=='electron' or\ + self.atomtype=='ellipsoid' or self.atomtype=='peri' or self.atomtype=='hybrid': + print self.atomtype, 'is not currently supported. But, you can add support by adding the needed functionality and inputs' + return + + print 'adding an atom to the surface' + # Randomly assigns the position of a new atom in a spherical shell between self.cutoff and self.maxdist + foundpoint=False + while (foundpoint==False): + x=random.uniform(-self.maxdist,self.maxdist) + y=random.uniform(-self.maxdist,self.maxdist) + try: + z=random.uniform(math.sqrt(self.cutoff**2-x**2-y**2),math.sqrt(self.maxdist**2-x**2-y**2)) + except ValueError: + continue + distance=math.sqrt(x**2+y**2+z**2) + if distance=self.maxdist-self.cutoff: + foundpoint=True + + # initialize new row in self.particle and self.surface + self.particle.append([]) + self.surface.append([]) + + pposition=len(self.particle)-1 #particle position + sposition=len(self.surface)-1 #surface position + + # Adds the atom id number to the new row + self.particle[pposition].append(str(pposition+1)) + self.surface[sposition].append(str(pposition+1)) + + # Adds the atomtype and the moleculenum if needed to the new row + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + self.particle[pposition].append(str(moleculenum)) + self.surface[sposition].append(str(moleculenum)) + self.particle[pposition].append(str(atomtype)) + self.surface[sposition].append(str(atomtype)) + else: + self.particle[pposition].append(str(atomtype)) + self.surface[sposition].append(str(atomtype)) + + # Adds the charge if needed to the new row + if self.atomtype=='charge' or self.atomtype=='full': + self.particle[pposition].append(str(charge)) + self.surface[sposition].append(str(charge)) + + # Adds the atom's position to the new row + self.particle[pposition].append(str(x)) + self.surface[sposition].append(str(x)) + self.particle[pposition].append(str(y)) + self.surface[sposition].append(str(y)) + self.particle[pposition].append(str(z)) + self.surface[sposition].append(str(z)) + + # Adds the atom's image flags to the new row + self.particle[pposition].append('0') + self.surface[sposition].append('0') + self.particle[pposition].append('0') + self.surface[sposition].append('0') + self.particle[pposition].append('0') + self.surface[sposition].append('0') + + + def createxyz(self,file,data,routine='mass', values=None): + """This shows the particle surface. To show the particle surface after bonding has occurred, + you will need to extract the particle than reinsert the particle into the class and use createxyz. + Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. + The mass version is assessed by setting the routine to 'mass' which is the default method. + The other version is assessed by setting the routine to 'atomtype'. + The other version takes values which is a list containing the value the user wants to assign those atomtypes to. + The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. + This makes it easier to find the atomtype and assign the value from the list + All atom data is assumed to have image flags in the data.""" + f=open(file,'w') + f.write('{0}\n'.format(len(self.surface))) + f.write('atoms\n') + if routine=='mass': + for line in self.surface: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + mass=data.masses[type][1] + if mass=='12.0107': elementnum=6 + elif mass=='15.9994': elementnum=8 + elif mass=='26.981539':elementnum=13 + else: + print 'no matching mass value. The method will exit' + return + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + elif routine=='atomtype': + for line in self.surface: + if self.atomtype=='angle' or self.atomtype=='bond' or self.atomtype=='full' or\ + self.atomtype=='molecular': + type=int(line[2])-1 #3rd position + else: + type=int(line[1])-1 #2nd position + elementnum=values[type] + l=len(line)-1 + if self.atomtype=='angle' or self.atomtype=='atomic' or self.atomtype=='bond' or\ + self.atomtype=='charge' or self.atomtype=='colloid' or self.atomtype=='electron' or\ + self.atomtype=='full' or self.atomtype=='granular' or self.atomtype=='molecular' or\ + self.atomtype=='peri': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + elif self.atomtype=='dipole': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-8],line[l-7],line[l-6])) + elif self.atomtype=='ellipsoid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-9],line[l-8],line[l-7])) + elif self.atomtype=='hybrid': + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[2],line[3],line[4])) + f.close() + +def molecules(data,init,final,processors, method='all'): + """ There are two ways to initialize the class Lmpsmolecule. + Method controls which way is chosen. + Acceptable values for Method are 'all', 'atom'. + The default method is 'all'""" + molecule=[] + from multiprocessing import Pool + p=Pool(processors) + for i in range(init,final+1): + molecule.append(p.apply_async(Lmpsmolecule,(i,data,method,))) + for i in range(len(molecule)): + molecule[i]=molecule[i].get() + p.close() + p.join() + return molecule + +class Lmpsmolecule: #Technically should be a meta class but written as a separate class for easier coding. + def __init__(self,moleculenum,data,method): + """initiates lammps molecule structures + and than extract the appropriate molecular structures from the base class data""" +# ***** Lammps Molecule Structures + self.keywords=['Atoms']#include atoms here since this will be in every instance of this class + self.atoms=[] #extract + self.angles=[] #extract if keyword is there + self.bonds=[] #extract if keyword is there + self.dihedrals=[] #extract if keyword is there + self.impropers=[] #extract if keyword is there + self.velocities=[] #extract if keyword is there +# ***** Molecule number + self.moleculenum=moleculenum +# ***** Extracting the moleculue's atom information from data + self.extract(data,method) +# ***** If methods is 'all' then self.extract will extract all of the molecule's information from data + + def extract(self,data,method): + """uses base class data to extract the molecules atoms + and any other molecule data from molecule moleculenum. This extraction is done in a two step process. + Step 1: extract data.atoms with moleculenum and renumber self.atoms beginning from 1 + store extracted atom numbers from data.atoms in a list called temp + Step 2: pass temp and data to method changeatomnum + which extracts the rest of the Lammps Molecule structures from data + and changes the atomnumbers in those structures to match the ones already in self.atoms""" + #checking to make sure atomtype is a valid molecule + #if not a valid molecule print error and exit method + if data.atomtype=='full' or data.atomtype=='molecular': +# ***** Sets the molecule's atomtype + self.atomtype=data.atomtype + else: + print "not a valid molecular structure" + return + #extract the molecule self.moleculenum from data.atom to self.atom + atomnum=1 + temp=[] + for i in range(len(data.atoms)): + if int(data.atoms[i][1])==self.moleculenum: + temp.append(data.atoms[i][0]) #store extracted atomnumbers into temp + self.atoms.append(data.atoms[i]) #store extracted atom into self.atom + self.atoms[atomnum-1][0]=str(atomnum) #change extracted atom to the correct atomnumber + atomnum+=1 #update atomnumber + #extract the rest of the Lammps Molecule structures from data using changeatomnum + if method=='atom': + return + else: + self.changeatomnum(temp,data) + + def changeatomnum(self,temp,data=' '): + """changes the atomnumbers in Lmpsmolecule structures angles, bonds, dihedrals, impropers, + and velocities in a three step process. + If data is defined extract the rest of the keywords used for Lmpsmolecule. + Step 1A:If data is defined copy from data one of the above structures. + If data is not defined skip this step. + Step 1B:If data is defined remove the rows of copy which do not contain any values from temp + Step 2: If data is defined extract from copy to an above Lmpsmolecule structure and remove the extracted rows + If data is not defined skip this step. + Step 3: Use temp and self.atoms to convert the atomnumbers in Lmpsmolecule structures + to the correct values. + temp and self.atoms line up, so temp[i] and self.atoms[i][0] + correspond to the current Lmpsmolecule structures atom numbers + and correct values + will use booleanarray class to ensure that lmpsmolecule's structure values are altered only once.""" + #Step 1 and Step 2 + if data!=' ': + #extract molecular keywords from data.keywords + for keywords in data.keywords: + if keywords=='Angles' or keywords=='Bonds' or keywords=='Dihedrals' or\ + keywords=='Impropers' or keywords=='Velocities': + self.keywords.append(keywords) + for keywords in self.keywords: + if keywords!='Atoms': print 'extracting the data from', keywords + if keywords=='Angles': + copy=self.copy(data.angles) #Step 1A + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.angles.append(copy[j]) + l=len(self.angles)-1 + self.angles[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Bonds': + copy=self.copy(data.bonds) #Step 1A + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.bonds.append(copy[j]) + l=len(self.bonds)-1 + self.bonds[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Dihedrals': + copy=self.copy(data.dihedrals) #Step 1A + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + structnum=1 + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.dihedrals.append(copy[j]) + l=len(self.dihedrals)-1 + self.dihedrals[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Impropers': + copy=self.copy(data.impropers) #Step 1B + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(2,len(copy[j])): + if copy[j][i]==item: + found.append(j) + self.impropers.append(copy[j]) + l=len(self.impropers)-1 + self.impropers[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + elif keywords=='Velocities': + copy=self.copy(data.velocities) #Step 1 + dnr=[] #dnr means do not remove a 0 means remove and a 1 means keep + for j in range(len(copy)): #Step 1B + dnr.append(0) #adds 0 to all list elements of dnr + for item in temp: #finds copied structure that has temp values + for j in range(len(copy)): + for i in range(1): + if copy[j][i]==item: + dnr[j]=1 #changes jth list element of dnr to 1 + break + remove=[] + for j in range(len(dnr)): # finds dnr values that are still 0 + if dnr[j]==0: + remove.append(j) #and appends their index value to the list remove + copy=self.deleterows(copy,remove) #removes all unneeded rows from copy + structnum=1 + print 'the length of data is', len(copy) + for item in temp: #Step 2 + found=[] + for j in range(len(copy)): + for i in range(1): + if copy[j][i]==item: + found.append(j) + self.velocities.append(copy[j]) + l=len(self.velocities)-1 + self.velocities[l][0]=str(structnum) + structnum+=1 + break + # print 'the item is', item + # print 'found is', found + copy=self.deleterows(copy,found) + + #Step 3 + for keywords in self.keywords: + if keywords!='Atoms': print 'altering data structure values for', keywords + if keywords=='Angles': + copy=self.copy(self.angles) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.angles[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Bonds': + copy=self.copy(self.bonds) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.bonds[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Dihedrals': + copy=self.copy(self.dihedrals) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.dihedrals[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Impropers': + copy=self.copy(self.impropers) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(2,len(copy[j])): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.impropers[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + elif keywords=='Velocities': + copy=self.copy(self.velocities) + array=booleanarray(len(copy),len(copy[0]),True) #creating a booleanarray with true values + for i in range(len(temp)): + if temp[i]==self.atoms[i][0]: continue + for j in range(len(copy)): + for k in range(1): + if copy[j][k]==temp[i]: + if array.getelement(j,k): #if the boolean array is true + self.velocities[j][k]=self.atoms[i][0] + array.setelement(j,k,False) + break + + def copy(self,structure): + """copies structure to same and returns same.""" + same=[] + for row in structure: + same.append(row) + return same + + def deleterows(self,structure,rows): # run through this {structure is list of strings and rows is list + #of numbers} + """delete rows in a structure and shifts the structure up + rows must be in increasing order for this algorithm to work correctly""" + new=[] + #multiple copying of b to the rows being replaced. + if rows==[]: + for line in structure: + new.append(line) #if no rows need replacing copy structure + return new + for i in range(rows[0]): + new.append(structure[i]) #copy structure to new until the first replaced row + count=0 + for i in range(rows[0],len(structure)-len(rows)):# to replace rows and shift undeleted rows over + for j in range(i+1+count,len(structure)): + for val in rows: + if val==j: + count+=1 + break + if val==j:continue + else: + new.append(structure[j]) + break + return new + + def modifyatom(self,atomnumber,column,newvalue): + """modifies self.atom[atomnumber-1][column] to newvalue. + *note: newvalue needs to be a string + if column is 0 than changeatomnum method might need runnning for all atoms + that have had their atomnumber(column=0) modified. + changeatomnum method is not ran in this method when column=0""" + self.atoms[atomnumber-1][column]=newvalue + + + def deleteatoms(self,atomnumbers,atomid): + """Algorithm to find all atoms bonded to atomnumbers in the direction of atomid. + Atomid can be a list or a single integer. The single integer corresponds to atom's atomtype value. + The list corresponds to the atom's atomid values. The only difference between both cases is in the top portion of code. + When all bonded atoms have been found; ie: (the modified return values from findbonds yields an empty list); + delete those bonded atoms and all molecule structures which contain those atoms. + Convert the list of bonded atoms into rows and delete those rows from molecule.atoms""" + print 'finding atoms to delete' + bondedatoms=[] + # 1st iteration + nextatoms=self.findbonds(atomnumbers) + try: # tests whether atomid is a list or a single integer + atomid[0] + except TypeError: + #need to remove atoms from nextatoms which dont have the proper atom id + testflag=True + i=0 + while testflag: + if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop + if int(self.atoms[nextatoms[i]-1][2])!=atomid:#uses the atom id for the row in atoms and than checks atom id + del nextatoms[i] #delets the atom at i + i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased + i+=1 #increase i by 1 + else: + #need to remove atoms from nextatoms which dont have the proper atom id + testflag=True + i=0 + while testflag: + if i>len(nextatoms)-1: break #For the case where i becomes greater than the len of nextatoms break loop + keep=False + for id in atomid: + if int(self.atoms[nextatoms[i]-1][0])==id: #checking if atomid is in next atom + keep=True #keep this atom + break + if not keep: + del nextatoms[i] #delets the atom at i + i-=1 #and than decreases i by 1 so next atom in the list will line up when i is increased + i+=1 #increase i by 1 + + #append next atoms into bondedatoms + #copy next atoms into prevatoms + prevatoms=[] + for atom in nextatoms: + bondedatoms.append(atom) + prevatoms.append(atom) + + + #2nd iteration + if prevatoms==[]: + print 'no bonds were found in first iteration that had atomid criteria' + return + + nextatoms=self.findbonds(prevatoms) + #need to remove atoms from nextatoms which are in atomnumbers + for atom in atomnumbers: + for i in range(len(nextatoms)): + if nextatoms[i]==atom: #checking if atom is in next atom + del nextatoms[i] #delete the atom at i + break + if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms + + #append next atoms into bondedatoms + #copy next atoms into prevatoms + prevatoms=[] + for atom in nextatoms: + bondedatoms.append(atom) + prevatoms.append(atom) + + #iterative process for finding the rest of the atoms bonded to atomnumbers in the direction of atomid. + while prevatoms!=[]: + nextatoms=self.findbonds(prevatoms) + #need to remove atoms from nextatoms which are in the prevatoms + for atom in bondedatoms: + for i in range(len(nextatoms)): + if nextatoms[i]==atom: #checking if atom is in next atom + del nextatoms[i] #delete the atom at i + break + if nextatoms==[]: break #all bonds from find bonds have already been added to bondedatoms + + #append next atoms into bondedatoms + #copy next atoms into prevatoms + prevatoms=[] + for atom in nextatoms: + bondedatoms.append(atom) + prevatoms.append(atom) + + print 'the atoms to delete are', bondedatoms + print 'deleting atoms from structures' + #delete bonded atoms from the molecule's structures except the atom structure + for i in range(1,len(self.keywords)): #goes through all keywords except the atom keyword + print self.keywords[i] + if self.keywords[i]=='Angles': + rows=self.findatomnumbers(bondedatoms,self.angles,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.angles=self.deleterows(self.angles,rows) #requires that rows be in increasing order + elif self.keywords[i]=='Bonds': + rows=self.findatomnumbers(bondedatoms,self.bonds,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.bonds=self.deleterows(self.bonds,rows)#requires that rows be in increasing order + elif self.keywords[i]=='Dihedrals': + rows=self.findatomnumbers(bondedatoms,self.dihedrals,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.dihedrals=self.deleterows(self.dihedrals,rows) #requires that rows be in increasing order + elif self.keywords[i]=='Impropers': + rows=self.findatomnumbers(bondedatoms,self.impropers,False) + rows=self.listorder(rows) #to order the rows in increasing order + self.impropers=self.deleterows(self.impropers,rows) #requires that rows be in increasing order + elif self.keywords[i]=='Velocities': + rows=self.findatomnumbers(bondedatoms,self.velocities,True) + rows=self.listorder(rows) #to order the rows in increasing order + self.velocities=self.deleterows(self.velocities,rows) #requires that rows be in increasing order + + print 'Atoms' + #convert bondedatoms from atom numbers to row numbers + for i in range(len(bondedatoms)): + bondedatoms[i]-=1 + bondedatoms=self.listorder(bondedatoms) #to order the row numbers in increasing order + #delete bonded atoms (row numbers) from the atom structure + self.atoms=self.deleterows(self.atoms,bondedatoms) #requires that row numbers be in increasing order + + def findatomnumbers(self,atomnumbers,structure,vflag): #need to read through this algorithm + """Algorithm to find atomnumbers in a molecule structure except. + Atoms structure is not handled in here. + Returns a list of the rows in which the atomnumbers are contained in the molecule structure""" + rows=[] + if vflag: #for handling velocity structure + for atom in atomnumbers: + for i in range(len(structure)): + if int(structure[i][0])==atom: + #duplicate rows for vflag=True are not possible. + rows.append(i) + break + else: #for handling all other structures except atoms + for atom in atomnumbers: + for i in range(len(structure)): + for j in range(2,len(structure[i])): + if int(structure[i][j])==atom: + #need to make sure duplicate value of rows are not being added + if rows==[]: + rows.append(i) #appends the row number + else: + #checking for duplicate values of rows + duplicateflag=0 + for k in range(len(rows)): + if rows[k]==i: + duplicateflag=1 + break + if duplicateflag==0: #if no duplicates adds bond number + rows.append(i) #appends the row number + break + print 'the finished row is', rows + return rows + + def listorder(self,struct): + """Takes struct and organizes the list from least to greatest. + If the list is already ordered this algorithm will do nothing.""" + if len(struct)==1: return struct #with the length at 1; there is only one element and therefore nothing to order + for i in range(1,len(struct)): #when i=0, struct will not change; therefore its skipped + copy=struct[i] + for j in range(i-1,-1,-1): + struct[j+1]=struct[j] + if copy >struct[j]: + struct[j+1]=copy + break + elif j==0: + struct[j]=copy + #dont need a break here because this is the last j value in the for loop + print 'the organized row is', struct + return struct + + + + def findbonds(self,atomnumbers): + """Algorithm to find all atoms bonded to atomnumbers. + Returns a list of atomnumbers""" + #finds the bonds in which the atomnumbers are located + bondids=[] + for i in range(len(atomnumbers)): + for j in range(len(self.bonds)): + for k in range(2,len(self.bonds[j])): + if int(self.bonds[j][k])==atomnumbers[i]: + if bondids==[]: + bondids.append(int(self.bonds[j][0])) #appends the bond number + else: + #checking for duplicates of bondids + duplicateflag=0 + for l in range(len(bondids)): + if bondids[l]==int(self.bonds[j][0]): + duplicateflag=1 + break + if duplicateflag==0: #if no duplicates adds bond number + bondids.append(int(self.bonds[j][0])) + break + + #Using bondids find the atoms bonded to atomnumbers + bondedatoms=[] + from math import fabs + for id in bondids: + for atoms in atomnumbers: + found=False + for i in range(2,len(self.bonds[id-1])): + if int(self.bonds[id-1][i])==atoms: + j=int(fabs(i-5)) #switches the index from the atomnumber location to the other location + bondedatoms.append(int(self.bonds[id-1][j])) #appends the atomnuber at the other location + found=True + break + if found==True: break + return bondedatoms + + def findparticlebondingpoints(self,particle,atomid,cutoffdistance,bondnumber): + """Particle is a particlesurfaceobject, atomid is an int. + Finds atoms with atomid in the molecule which are less than the cutoffdistance from atoms in the particle. + The found atoms and particles locations are stored in a 3 dimensional list called possiblebonds + The first index corresponds with the molecule's atom + The second index correspons with the molecule/particle combination + The third index corresponds with whether the value is the molecule or the particle + Always bonds the two ends of the molecule that meet cutoff requirement. + All other possible bonds are randomly chosen until the required bondnumbers are met. + After every bond is chosen, the particle object's boolean list is updated, and possiblebonds is updated. + The update to possiblebonds involves removing the row from which the bonded molecule's atom is located + and also removing the particle atom and it's corresponding bonded atom from other rows of possiblebonds. + The final bonds are all stored in self.bonding as a 2 dimensional list""" + possiblebonds=[] + for i in range(len(self.atoms)): + if int(self.atoms[i][2])==atomid: + row=[] + for j in range(len(particle.surface)): + #assumes molecule and particle have same atomtype if not true than atomdistance will give bad value + if atomdistance(self.atoms[i],particle.surface[j],self.atomtype)<=cutoffdistance: + if particle.getbool(j): row.append([i,j]) #if not bonded than can form a possible bond + if row!=[]:possiblebonds.append(row) #need to correct this.... + + #initiate section which assigns bonds into bonding information + bonds=0 + self.bondinginformation=[] #initiate new class member + + #Checks to see if no bonds are possible [2 possible cases] + if possiblebonds==[]: + print 'no possible bonds can be formed' + return + if bondnumber==0: + print 'bondnumber is 0; so, no possible bonds can form' + return + + #section which assigns a bond to the first molecule atom which can be bonded. + self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) + bonds+=1 + if bonds==bondnumber: return + del possiblebonds[0] #deletes possible bonds to the first molecule which can be bonded + l=len(self.bondinginformation)-1 + possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) #updates possiblebonds + #by removing any bonds which contain the newly bonded particle. + + if possiblebonds==[]:return + #section which finds the last molecule atom which can be bonded + l=len(possiblebonds)-1 + while possiblebonds[l]==[]:# to find the last molecule atom which can be bonded + if possiblebonds==[]:return + del possiblebonds[l] #since there are no more possible bonds in this location delete + l-=1 #go to next possible spot where the last molecule atom could be bonded + + #section which assigns a bond to the last molecule atom which can be bonded. + self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,l)) + bonds+=1 + if bonds==bondnumber: return + del possiblebonds[l] #deletes possible bonds to the last molecule which can be bonded + l=len(self.bondinginformation)-1 + possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) + + if bondnumber-bonds>=len(possiblebonds): #the rest of the bonds are assigned in order + while possiblebonds!=[]: + if possiblebonds[0]==[]: #if row of possible bonds is empty then delete the row + del possiblebonds[0] + else: #else find a bond in the row of possible bonds + self.bondinginformation.append(self.particlebondinginfo(particle,possiblebonds,0)) + #dont need to update bonds since possiblebonds will become empty at the same time or before bonds + #is equal to bondnumber + del possiblebonds[0] + l=len(self.bondinginformation)-1 + possiblebonds=self.updatepossiblebonds(possiblebonds,self.bondinginformation[l][1]) + return + else: #the rest of the bonds are assigned randomly + from random import randint #use to randomly choose an index to bond. + while bondsx,y,z[molecular] + # for j in range(3,6): + # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here + #elif self.atomtype=='full':#4-6->x,y,z[full] + # for j in range(4,7): + # self.modifyatom(self.bondinginformation[i][0]+1,j,patom[j])#uses the atomid here + #alters the atomtype to newid of the molecule's atoms bonded to the particle. + self.modifyatom(self.bondinginformation[i][0]+1,2,newid) #uses the atomid here + if self.atomtype=='full': + # Alters the charge of the molecule's atoms bonded to the particle to newcharge + self.modifyatom(self.bondinginformation[i][0]+1,3,newcharge) + + #This is a separate loop so atom id's and row indexes for previous steps wont get out of sync + #create atomnumbers to begin deletion process. + atomnumbers=[] + for i in range(len(self.bondinginformation)): + atomnumbers.append(self.bondinginformation[i][0]+1)#using actual atomnumbers rather than the row index + + #Call algorithm to find all atoms bonded to atomnumbers in the direction of atomid. + #Than delete those atoms and all molecule structures which contain those atoms. + self.deleteatoms(atomnumbers,atomid) + + print 'beginning deletion process of the surface atoms for which the molecule atoms have replaced' + #Goes through the bondinginformation and superficially removes the surfaceatom + for i in range(len(self.bondinginformation)): + particle.removesurfatom(self.bondinginformation[i][1]) #uses the row number + #Allows the particle extract method used outside this class to remove this atom. + + def createxyz(self,file,data,routine='mass', values=None): + """Two possible routines one to use the masses from data and the other to use the atom type and values supplied by the user. + The mass version is assessed by setting the routine to 'mass' which is the default method. + The other version is assessed by setting the routine to 'atomtype'. + The other version takes values which is a list containing the value the user wants to assign those atomtypes to. + The atomtypes of the values in the list will start at 1 even if no atoms in molecule use 1. + This makes it easier to find the atomtype and assign the value from the list + All atom data is assumed to have image flags in the data.""" + f=open(file,'w') + f.write('{0}\n'.format(len(self.atoms))) + f.write('atoms\n') + if routine=='mass': + for line in self.atoms: + type=int(line[2])-1 + mass=data.masses[type][1] + if mass=='12.0107': elementnum=6 + elif mass=='15.9994': elementnum=8 + elif mass=='26.9815':elementnum=13 + else: + print 'no matching mass value. The method will exit' + return + l=len(line)-1 + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + f.close() + elif routine=='atomtype': + for line in self.atoms: + type=int(line[2])-1 + elementnum=values[type] + l=len(line)-1 + f.write('{0} {1} {2} {3}\n'.format(elementnum,line[l-5],line[l-4],line[l-3])) + f.close()