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# COMB parameters for various elements (Si, Cu, Hf, Ti, Zr, U, O) and mixtures (their oxides and alloys)
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# DATE: 2011-02-22 DATE: 2010-12-17 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Shan, Devine, Sinnott and Phillpot, Phys Rev B, 81, 125328 (2010)
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# COMB parameters for various elements (Si, Cu, Hf, Ti, O) and mixtures (their oxides and alloys)
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# Edited by Tzu-Ray Shan from MSE, Univ. FL in Apr 2010
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#
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# Elements currently available: Si, Cu, Hf, Ti, Zr, U, O
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# Elements currently available: Si, Cu, Hf, Ti
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# Oxides currently available: Si-O, Cu-O, Hf-O, Ti-O
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# Other interactions available: Cu-Ti, Cu-Si, Si-Hf
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#
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# Si parameter set from (JG Yu, SB Sinnott, SR Phillpot, Phys. Rev. B 75 085311 2007)
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# ,and (TR Shan, BD Devine, SR Phillpot, SB Sinnott, to be sub to Phys. Rev. B)
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@ -10,8 +12,6 @@
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# Cu parameter set from (BD Devine, TR Shan, SB Sinnott, SR Phillpot, to be sub to Phys. Rev. B)
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# Hf parameter set from (TR Shan, BD Devine, SB Sinnott, SR Phillpot, Phys. Rev. B 81 125328 2010)
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# Ti parameter set from (TR Shan, SR Phillpot, SB Sinnott, in preparation)
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# U parameter set from (Y Li, TR Shan, SB Sinnott, SR Phillpot, in preparation)
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# Zr parameter set from (T Iwasaki, J. Mater. Res. 20 5 1300 2005)
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#
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# Multiple entries can be added to this file, LAMMPS reads the ones it needs
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# Only M-O are added in the potential table, using mixing rules to generate desired alloy (A-B) parameters
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# 27 entries for a system containing three elements A, B and C
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# These entries are in LAMMPS "metal" units
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#
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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
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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
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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
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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
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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
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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
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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
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Hf Hf Hf 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.85 0.20 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
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Ti Ti Ti 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 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
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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
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Cu Cu Cu 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.0 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 0
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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
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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
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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
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#
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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
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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
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@ -34,25 +34,25 @@ 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.
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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
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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
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#
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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
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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
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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
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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
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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
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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
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Si Cu Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
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Cu Si Si 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 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
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Si Cu Si 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1 1 1 1 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
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Cu Si Cu 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1 1 1 1 -7 1 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
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Si Si Cu 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
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Cu Cu Si 1 0 1 0 1 0.140835 1.681711 1.681711 146.987 146.987 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7 1 0.1677645 -0.161007 -7 1 0.1677645 -0.161007 0 5.946437 0 0 0 0.454784 0.72571 0.72571 0.274649 0.274649 12 0
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#
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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
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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
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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
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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
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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
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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
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Si O Cu 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 2.68 471.18 260.893 2.80 0.25 2.4799 5.36 1830.8 3326.69 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -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
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Cu O Si 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7 1 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
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Si Cu O 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.681711 471.18 146.987 3.05 0.15 2.4799 2.794608 1830.8 952.693 0 0 0 0 0 0 1.276957 0.452693 1.032042 1.354486 -4 4 1.651725 -1.658949 -7 1 0.1677645 -0.161007 0 3.625144859 0 0.087067714 0 0.772871 -0.499378 0.72571 2.999911 0.274649 12 0
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Cu Si O 1 0 1 0 1 0.140835 1.681711 1.7322 146.987 471.18 3.05 0.15 2.794608 2.4799 952.693 1830.8 0 0 0 0 0 0 1.0 1.0 1.0 1.0 -7 1 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
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O Si Cu 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 0 0 0 1.0 1.0 1.0 1.0 -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
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O Cu Si 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7 1 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
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#
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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
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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
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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
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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
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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
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Cu O O 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 180.0 2.518789 0 0.100000 1.097775 0.584713 1.666072 -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
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O Cu Cu 1 6.6 1 -0.229 1 2 2.68 1.681711 260.893 146.987 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 109.47 0.007858 0 0.100000 1.097775 0.584713 1.666072 -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
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Cu O Cu 1 0 1 0 1 0.140835 1.681711 2.68 146.987 260.893 2.80 0.15 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -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 2.80 0.15 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -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 3.30 0.15 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
|
||||
@ -63,36 +63,36 @@ Si Si Hf 3 100390 16.218 -0.59826 0.78734 1.0999E-06 1.7322 1.7322 471.18 471.18
|
||||
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
|
||||
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 0.28 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 0.32
|
||||
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
|
||||
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 0.28 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 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
|
||||
Hf O O 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 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 0.32
|
||||
O Hf Hf 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 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 0.32
|
||||
Hf O Hf 1 0 1 0 1.011011 0.046511 0.959614 2.68 55.9421 260.893 3.30 0.075 2.069563 5.36 707.53 3326.69 0 0 0 0 0 0.28 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 0.32
|
||||
O Hf O 1 6.6 1 -0.229 1 2 2.68 0.959614 260.893 55.9421 3.30 0.075 5.36 2.069563 3326.69 707.53 0 0 0 0 0 0.28 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 0.32
|
||||
Hf Hf O 1 0 1 0 1.011011 0.046511 0.959614 0.959614 55.9421 55.9421 3.30 0.075 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 0.0
|
||||
O O Hf 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 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 0.0
|
||||
#
|
||||
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 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
|
||||
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
|
||||
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
|
||||
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
|
||||
Ti Ti O 1 0 1 0 1.255016 0.089078 1.226342 1.226342 99.3916 99.3916 3.43 0.05 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
|
||||
O O Ti 1 6.6 1 -0.229 1 2 2.68 2.68 260.893 260.893 2.80 0.10 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
|
||||
#
|
||||
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 Cu Cu 1 0 1 0 1.255016 0.089078 1.226342 1.681711 99.3916 146.987 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 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 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 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 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 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 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 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 3.41 0.15 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 3.25 0.10 2.794608 2.794608 952.693 952.693 0 0 0 0 0 0 1 1 1 1 -7.2 0.8 0.1677645 -0.161007 -7.2 0.8 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
|
||||
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 2.55 0.10 2.794608 5.36 952.693 3326.69 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -7.2 0.8 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 4.45 0.10 2.082408 2.794608 546.386 952.693 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -4 4 2.508854 -2.511416 -7.2 0.8 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 4.45 0.10 2.794608 2.082408 952.693 546.386 0 0 0 0 0 0 0.098179 1.662238 0.104821 10.000363 -7.2 0.8 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 0.00 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 2.55 0.10 5.36 2.794608 3326.69 952.693 0 0 0 0 0 0 0.100000 1.097775 0.584713 1.666072 -1.8349 5.5046 0.00148 -0.00112 -7.2 0.8 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
|
||||
|
||||
@ -1,349 +1,523 @@
|
||||
# ffield.comb3 file for LAMMPS/COMB3, converted from COMB3 code parameters O Cu N C H Ti Zn
|
||||
# Converted on: 20131005 000249
|
||||
# DATE: 2014-02-01 DATE: 2013-11-04 CONTRIBUTOR: Tzu-Ray Shan, tnshan@sandia.gov CITATION: Liang, Shan, Cheng, Devine, Noordhoek, Li, Lu, Phillpot and Sinnott, Mater Sci Eng Rep, 74, 255-279 (2013)
|
||||
# ffield.comb3 file for LAMMPS/COMB3, converted from COMB3 code parameters O Cu N C H Ti Zn Zr
|
||||
# Converted on: 2014-01-30
|
||||
#
|
||||
# Please cite the following publication for the use of LAMMPS-COMB3.
|
||||
# Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zhize Lu, Simon R. Phillpot,and Susan B. Sinnott, "Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials", Materials Science and Engineering: Reports, in press.
|
||||
# Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zhize Lu, Simon R. Phillpot,and Susan B. Sinnott, "Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials", Materials Science and Engineering: Reports, 74 (2013) 255-279.
|
||||
# List of Changes since 2013-Sep:
|
||||
# 1) CH4 has been changed.
|
||||
# 2) Include ZrO2 force fields
|
||||
# 3) Change correction terms from Legendre polynomials and bond bending to 6th order polynomials.
|
||||
#
|
||||
O O O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Cu Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 -0.2838913E-03 -0.3149859E-03 -0.2142877E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6194749E-03 0.5350017E-04 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O N Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C O 3 1 3 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C Cu 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C N 3 1 3 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C C 3 1 1 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C H 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C Ti 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O C Zn 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 -0.9737722E-02 -0.1148593E-03 -0.2680837E-01 -0.1483529E+01 -0.9605482E-03 -0.7917773E+00 0.2353023E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O H Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Ti Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3664105E+00 0.7617877E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.2560299E+01 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.2605400E-02 0.4360350E-01 -0.5658400E-01 0.1121330E+00 -0.1678830E-01 -0.3942600E-02 0.7482930E-01 -0.1501655E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O Zn Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 -0.8176172E+00 -0.6894538E+00 0.4146729E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu O 2 2 3 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Cu 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.7307800E-01 0.0000000E+00 0.1967800E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu N 2 2 3 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu C 2 2 1 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu H 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Ti 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Zn 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C O 2 1 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 -0.7593005E-02 -0.6757765E+00 -0.1392280E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C Cu 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C N 2 1 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C C 2 1 1 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C H 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C Ti 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu C Zn 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H O 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H Cu 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H N 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H C 2 2 1 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H H 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H Ti 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu H Zn 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8272982E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N O Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Cu Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N N Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C O 3 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C Cu 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C N 3 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C C 3 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C H 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C Ti 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N C Zn 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N H Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Ti Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.3364171E+01 0.2723439E+01 0.2094778E+00 0.0000000E+00 0.2300000E-04 0.2138790E-01 0.2660987E+00 0.5399989E+00 -0.1031722E+00 0.6130910E-01 -0.5288010E-01 -0.3431400E-01 0.2029010E-01 0.2078790E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
N Zn Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O O 1 3 3 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O Cu 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1222566E+00 -0.1057511E+01 0.4042368E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.4778176E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O N 1 3 3 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O C 1 3 1 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O H 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O Ti 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C O Zn 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2207326E+01 0.6855216E-02 0.4689982E-01 -0.2120127E-02 0.7648779E+01 0.5539746E+01 0.2267948E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu O 1 2 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 -0.6015934E-01 -0.1081446E+01 0.3005737E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.1000000E+01 0.2609641E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu Cu 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu N 1 2 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu C 1 2 1 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu H 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu Ti 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Cu Zn 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N O 1 3 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N Cu 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N N 1 3 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N C 1 3 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N H 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N Ti 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C N Zn 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C O 1 1 3 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C Cu 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C N 1 1 3 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C C 1 1 1 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C H 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C Ti 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C C Zn 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H O 1 2 3 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H Cu 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H N 1 2 3 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H C 1 2 1 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H H 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H Ti 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C H Zn 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 0.2137845E-01 0.2584961E+00 0.9693971E+00 -0.2841071E-02 -0.6152264E+00 0.2276591E+00 -0.4745915E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti O 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti Cu 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti C 1 2 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti H 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti Ti 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Ti Zn 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn O 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn Cu 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn C 1 2 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn H 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn Ti 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
C Zn Zn 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu O 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu Cu 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu N 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu C 2 2 1 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu H 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu Ti 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Cu Zn 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C O 2 1 3 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C Cu 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C N 2 1 3 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C C 2 1 1 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.6366328E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C H 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.5145789E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C Ti 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H C Zn 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H O 2 2 3 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H Cu 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H N 2 2 3 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H C 2 2 1 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.2172531E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H H 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H Ti 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H H Zn 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
H Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2349167E+01 0.2316396E+03 0.1850898E+01 0.2234412E+03 0.1898804E+01 0.1584172E+03 0.2912146E+01 0.1665803E+04 0.9217375E+00 0.3000000E+01 0.2000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 -0.5248800E-02 -0.5467930E-01 -0.8792900E-02 0.1883693E+00 0.1203763E+00 0.5709180E-01 -0.5138970E-01 0.1633321E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1866843E+01 0.1949579E+03 0.2104133E+01 0.1729030E+03 0.2569293E+01 0.1981206E+03 0.3084136E+01 0.1876811E+04 0.1093141E+01 0.2723439E+01 0.2094778E+00 0.2600000E-05 0.2240000E-04 -0.1133732E+00 0.5849360E-01 0.1868480E+00 0.2194018E+00 0.2801788E+00 -0.3010560E-01 -0.6455300E-01 -0.1688100E-02 -0.6711610E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti C Zn 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.7307800E-01 0.0000000E+00 0.1967800E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.7229326E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn C Zn 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2022752E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01
|
||||
O O O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O O Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1966411E+01 0.2521788E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3258854E+01 0.6881635E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5295119E+01 0.4956339E+04 0.3258854E+01 0.2600000E+01 0.2000000E+00 0.1417783E+02 0.1600164E+02 0.1257097E+01 -0.5652039E+01 -0.2046884E+00 0.1826597E+01 0.8565567E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.1823933E+00 0.9323800E-02 -0.1534590E-01 0.1691170E-01 -0.1317600E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Cu Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2435700E+00 0.8576372E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2253174E+01 0.2450000E+01 0.1500000E+00 0.2251128E-02 0.1783032E-02 0.1816425E-01 0.3013329E-02 0.2789347E-02 0.4218284E-02 0.7035424E-03 0.3486652E-01 -0.1232266E-01 0.1965112E-01 -0.2119645E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.1575000E-03 0.3750000E-04 -0.4190000E-03 -0.5357000E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O N Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.1608740E-02 0.1000000E-02 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.2889513E+01 0.2250000E+01 0.1500000E+00 0.9974699E+01 0.2683124E+02 0.5129581E+01 -0.1687901E+02 0.1929454E+01 0.2064311E+00 0.2644439E+00 -0.2525391E-03 -0.3838929E-03 -0.8530755E-04 -0.2072918E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C O 3 1 3 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C Cu 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1401642E+01 -0.2773900E-01 -0.3006750E+00 0.3683200E-02 -0.1136480E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C N 3 1 3 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C C 3 1 1 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C H 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C Ti 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C Zn 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O C Zr 3 1 2 0 1 1 0 0 1 0.0000000E+00 0.3950000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.8969574E-01 0.1694354E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.4729859E-02 0.1750000E+01 0.1500000E+00 0.9882114E-01 0.1756465E-01 -0.2570172E-01 -0.1543155E+01 -0.9607860E-03 -0.7667515E+00 0.2371642E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O H Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2198296E+01 0.4749058E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 0.1491702E+01 0.4463727E+01 0.5355258E+01 0.2997975E+01 0.1203065E+01 0.2486002E+00 0.2085342E-01 -0.4874351E-01 0.6218981E-01 0.2217044E-01 0.6755488E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Ti Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.2557314E+01 0.3000000E+01 0.2000000E+00 0.1507608E+00 0.1577119E+00 -0.1090460E-01 0.9747670E-01 0.6867960E-01 -0.1901485E+00 0.1307987E+00 -0.2052220E-01 -0.2807440E-01 0.6452240E-01 -0.2657330E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zn Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 0.2381800E+00 0.3970778E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1072713E+01 0.2800000E+01 0.2000001E+00 -0.3040657E-01 0.2652378E+00 -0.1582586E+00 -0.4621471E+00 0.9702852E+00 0.8742132E+00 0.5556172E+00 0.1379238E-01 0.1333006E+00 0.1067606E+00 0.1178399E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
O Zr Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.4956339E+04 0.6881635E+03 0.5295119E+01 0.3258854E+01 0.1000000E+01 -0.2000000E+01 0.6000000E+01 0.7664409E-02 -0.1213951E+01 -0.2000000E+01 0.6000000E+01 0.6599630E+01 0.5955097E+01 0.7604334E+00 0.9388015E-02 0.1371794E+01 -0.3053592E+01 0.4378990E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3056900E+00 -0.1539170E+01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.4694136E+01 0.2900000E+01 0.1999999E+00 0.2725394E+02 0.2296021E+02 0.1245935E+02 -0.1753586E+02 0.5192187E+01 -0.1653414E+01 0.1298779E+01 0.1225438E+00 -0.4639774E+01 -0.2839011E+00 0.4639774E+01 -0.2061724E+00 0.6113230E-01 0.2061476E+01 0.3501339E+00 -0.3704719E+01 -0.6328295E+00 0.1819703E+01 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 -0.1261294E+01 0.1861535E+00 -0.1392390E-01 -0.9679700E-02 0.5166700E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 -0.2288704E+00 0.5307763E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2092751E+01 0.9347170E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2353223E+01 0.1336466E+04 0.2229919E+01 0.2450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 -0.1082528E-01 0.9698014E-02 -0.4508018E-01 0.2173814E-01 0.1557732E+00 -0.9365586E-02 0.1494216E+00 -0.9015916E-02 -0.9550571E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu O 2 2 3 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Cu 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4356100E-01 0.0000000E+00 0.4919500E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu N 2 2 3 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu C 2 2 1 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu H 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Ti 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Zn 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Cu Zr 2 2 2 0 0 0 0 4 1 0.1000000E-01 0.3450000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1467089E+01 0.1028261E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2712035E+01 0.7123527E+03 0.1467089E+01 0.3350000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C O 2 1 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 -0.1098346E+00 0.4752372E+00 -0.8442600E-02 0.8754500E-02 0.3760100E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C Cu 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C N 2 1 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C C 2 1 1 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C H 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C Ti 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C Zn 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu C Zr 2 1 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3345035E-02 0.1000000E-01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.3178819E+00 0.2650000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.9062441E+00 -0.9880102E-03 0.5560993E-02 -0.8710045E-01 -0.7891008E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H O 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H Cu 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H N 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H C 2 2 1 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H H 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H Ti 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H Zn 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu H Zr 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3034638E+00 0.1016911E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.8454920E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2474687E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Cu Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7123527E+03 0.1028261E+03 0.2712035E+01 0.1467089E+01 0.1000000E+01 -0.2000000E+01 0.2000000E+01 0.3490214E+00 -0.1339472E+00 -0.2000000E+01 0.2000000E+01 0.3652316E+01 0.3213926E+01 0.7478102E+00 0.1172919E+00 0.1397263E+01 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3051574E+00 0.4677531E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2310550E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N O Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.2068698E+00 0.2696627E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4703396E+01 0.3251258E+03 0.4798425E+01 0.3778823E+03 0.2951760E+01 0.3111556E+03 0.6118996E+01 0.7859391E+04 0.4700678E+00 0.2250000E+01 0.1500000E+00 0.4957188E-03 -0.2765761E-03 0.1006819E+01 0.9564232E+00 0.2767543E+00 0.3123805E+00 0.2343152E+00 0.4471950E-04 0.6936042E-03 -0.1032065E-03 0.4032635E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Cu Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2602819E+01 0.4649418E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3965036E+01 0.2335175E+04 0.2602819E+01 0.2683537E+01 0.1537150E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N O 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N Cu 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N N 3 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N C 3 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N H 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N Ti 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N Zn 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N N Zr 3 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3738549E+01 0.2102296E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5218037E+01 0.7654973E+04 0.3738549E+01 0.2150000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C O 3 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C Cu 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C N 3 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C C 3 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C H 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C Ti 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C Zn 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N C Zr 3 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.2942366E+01 0.1994335E+01 0.1504261E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N H Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1242126E+01 0.9436434E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5143069E+00 0.1950000E+01 0.1500000E+00 0.1508833E+00 -0.3508835E+00 0.1879419E+01 -0.6135678E-01 0.1018086E-01 0.1773759E+00 0.3381936E-01 -0.8757369E-03 0.4295447E-03 -0.4655969E-03 -0.6389393E-03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Ti Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.5066036E+01 0.2800000E+01 0.2000000E+00 0.0000000E+00 0.2300000E-04 0.1728730E-01 0.4126639E+00 0.2633349E+00 -0.1032680E+00 0.2487740E-01 -0.5651670E-01 -0.3633110E-01 0.7137000E-02 0.6461960E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zn Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr O 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr Cu 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr N 3 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr C 3 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr H 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr Ti 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr Zn 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
N Zr Zr 3 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.7654973E+04 0.2102296E+04 0.5218037E+01 0.3738549E+01 0.1000000E+01 -0.3000000E+01 0.5000000E+01 0.1969380E+00 -0.6887839E+00 -0.3000000E+01 0.5000000E+01 0.6209731E+01 0.9292255E+01 -0.1254466E+01 0.2863502E+00 0.1438711E+01 0.1048322E+01 0.3911805E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.5167863E+00 -0.5521364E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.0000000E+00 0.0000000E+00 0.8126646E+00 0.1724015E+01 0.6985961E+00 0.2838323E+00 0.1691325E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O O 1 3 3 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O Cu 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1927749E+01 0.4492100E-02 0.7269000E-03 -0.1982700E-02 0.3811860E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O N 1 3 3 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O C 1 3 1 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O H 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O Ti 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O Zn 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C O Zr 1 3 2 0 2 2 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.2210059E+00 0.1105030E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.5384622E+00 0.1027172E+02 0.6728805E+00 0.5247337E+01 0.7520943E+00 0.8011457E+01 0.7713576E+01 0.4546971E+04 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.2502470E+01 0.6121492E-02 0.4192692E-01 -0.2181554E-02 0.6907540E+01 0.5222031E+01 0.2132357E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu O 1 2 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 -0.4855090E+00 0.3652260E-01 -0.9130700E-02 -0.1658200E-02 0.2825080E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu Cu 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu N 1 2 3 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu C 1 2 1 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu H 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu Ti 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu Zn 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Cu Zr 1 2 2 0 0 0 0 2 1 0.1128090E-01 0.3425000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 -0.1166463E+00 0.5832316E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3178819E+00 0.6046844E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4030754E+01 0.7480554E+03 0.0000000E+00 0.2650000E+01 0.1500000E+00 -0.2404352E+00 -0.2745729E+00 0.3905948E+00 0.5023326E+00 0.1194375E+00 0.1717656E+00 0.1214693E+00 -0.1153438E-02 -0.1318113E-02 -0.1081672E-02 0.7362141E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N O 1 3 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N Cu 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N N 1 3 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N C 1 3 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N H 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N Ti 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N Zn 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C N Zr 1 3 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2942366E+01 0.1068239E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3956221E+01 0.2620968E+04 0.0000000E+00 0.1994335E+01 0.1504261E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C O 1 1 3 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C Cu 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C N 1 1 3 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C C 1 1 1 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C H 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C Ti 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C Zn 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C C Zr 1 1 2 1 3 3 1 1 1 0.1272586E-01 0.3400000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4794940E+01 0.1321954E+05 0.1496616E+01 0.3181490E+02 0.1508583E+01 0.2818426E+02 0.4965431E+01 0.1705446E+05 0.0000000E+00 0.1850000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H O 1 2 3 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H Cu 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H N 1 2 3 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H C 1 2 1 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H H 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H Ti 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H Zn 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C H Zr 1 2 2 2 4 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.1232245E+01 0.9390230E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.0000000E+00 0.1750000E+01 0.1500000E+00 -0.1555865E+00 -0.1104684E-01 0.2070231E+00 -0.2066751E-01 0.1739971E+00 0.4435496E+00 -0.4620521E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti O 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti Cu 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti C 1 2 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti H 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti Ti 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti Zn 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Ti Zr 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.0000000E+00 0.2719221E+01 0.1443428E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn O 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn Cu 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn C 1 2 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn H 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn Ti 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn Zn 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zn Zr 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.0000000E+00 0.2543722E+01 0.1395593E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr O 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr Cu 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr N 1 2 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr C 1 2 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr H 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr Ti 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr Zn 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
C Zr Zr 1 2 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.8973872E+03 0.5428043E+03 0.2694404E+01 0.2146183E+01 0.1000000E+01 -0.4000000E+01 0.4000000E+01 0.3059601E+00 -0.1186725E+00 -0.4000000E+01 0.4000000E+01 0.5372531E+01 0.5914404E+01 0.3946687E+00 0.3059477E-01 0.1112389E+01 0.8166928E+00 0.2681866E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.8065243E+00 0.2346083E-01 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.0000000E+00 0.2790000E+01 0.1500000E+00 0.4672280E+00 0.8021770E+00 -0.1693873E+00 -0.7132275E+00 -0.8606539E-01 0.3610864E+00 0.2482604E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2043225E+01 0.9434805E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3043947E+01 0.1634356E+03 0.2043225E+01 0.1650000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu O 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu Cu 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu N 2 2 3 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu C 2 2 1 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu H 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu Ti 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu Zn 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Cu Zr 2 2 2 0 0 0 0 2 1 0.7190967E-02 0.3130000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.9027938E+00 0.1628007E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3444484E+01 0.2208881E+03 0.9027938E+00 0.2150000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1077726E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1134424E+01 0.3847649E+01 0.1026156E+01 0.4294827E+01 0.9793743E+00 0.3877552E+01 0.7588333E+01 0.1407592E+04 0.5436308E+00 0.1950000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C O 2 1 3 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C Cu 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C N 2 1 3 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C C 2 1 1 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6366328E+00 -0.1273266E+01 0.6366328E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C H 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5145789E+00 -0.1029158E+01 0.5145789E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C Ti 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C Zn 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H C Zr 2 1 2 0 0 0 0 1 1 0.8112054E-02 0.3105000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.4187692E+00 0.5977828E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.6260171E+01 0.2731344E+03 0.3251163E+00 0.1750000E+01 0.1500000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H O 2 2 3 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H Cu 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H N 2 2 3 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H C 2 2 1 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2172531E+00 -0.4345062E+00 0.2172531E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H H 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H Ti 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H Zn 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H H Zr 2 2 2 0 0 0 0 1 1 0.5171000E-02 0.2810000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1948353E+01 0.3572707E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.4216932E+01 0.8906987E+02 0.1948353E+01 0.1300000E+01 0.2000000E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 -0.1000000E-02 0.1000000E-02 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 -0.6979045E+00 -0.2515194E+00 0.1477481E+01 0.2298515E+00 -0.9541016E+00 0.3823360E+00 0.6759455E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
H Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.8906987E+02 0.3572707E+02 0.4216932E+01 0.1948353E+01 0.1000000E+01 -0.5366516E+00 0.1000000E+01 0.5000000E-02 -0.5000000E-02 -0.5000000E+00 0.5000000E+00 0.5359305E+01 0.8240603E+01 0.0000000E+00 0.0000000E+00 0.2000000E+01 0.1005881E+01 0.9799900E-01 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01 0.1000000E+01 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.4498000E-03 0.2800000E+01 0.2000001E+00 0.4379410E+00 0.9582117E+00 0.1036535E+00 -0.7001700E+00 0.2999763E+00 0.1651448E+00 0.1011453E+00 -0.1624493E+00 0.4351683E+01 -0.2971600E-02 -0.4351683E+01 -0.2179000E-01 0.8986300E-02 0.3036884E+00 -0.2740163E+00 -0.9159242E+00 0.3626548E+00 0.7262178E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2129506E+01 0.2125257E+03 0.2142030E+01 0.1834730E+03 0.2030774E+01 0.1819432E+03 0.2868830E+01 0.1556206E+04 0.7912737E+00 0.3000000E+01 0.2000000E+00 0.4997810E-01 0.1546093E+00 0.4452330E-01 0.1693955E+00 0.1796268E+00 -0.2398841E+00 0.1848422E+00 -0.3457300E-02 -0.2265040E-01 0.1666560E-01 -0.3002200E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Cu Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1322960E+01 0.1097041E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2424023E+01 0.6066238E+03 0.1322960E+01 0.3660422E+01 0.1277175E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.2453223E+01 0.1048055E+03 0.1766886E+01 0.1359923E+03 0.2439896E+01 0.3011201E+02 0.3178150E+01 0.1661766E+04 0.2297286E+01 0.2800000E+01 0.2000000E+00 0.2600000E-05 0.2240000E-04 -0.1131598E+00 0.3359560E-01 0.2616125E+00 0.2691128E+00 0.2251859E+00 -0.3203870E-01 -0.8235410E-01 0.2447850E-01 -0.7318660E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C Zn 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti C Zr 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1662507E+01 0.2520535E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2415207E+01 0.6808662E+03 0.1662507E+01 0.2719221E+01 0.1443428E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti H Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1563592E+01 0.6466508E+02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3176471E+01 0.2145049E+03 0.1563592E+01 0.2275575E+01 0.2043439E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.4356100E-01 0.0000000E+00 0.4919500E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1178831E+01 0.1170421E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2136010E+01 0.5165873E+03 0.1178831E+01 0.4000000E+01 0.1000000E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Ti Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5165873E+03 0.1170421E+03 0.2136010E+01 0.1178831E+01 0.5660482E+00 -0.4000000E+01 0.4000000E+01 0.5000000E-02 -0.5000020E-01 -0.4000000E+01 0.4000000E+01 0.3095768E+01 0.4230280E+01 -0.1039759E+01 0.3574280E+00 0.7243519E+00 0.3656345E+00 0.7648498E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.3350000E+00 0.3022933E+01 0.0000000E+00 0.3000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5504001E-01 -0.6554936E-01 -0.1304334E+00 0.9305440E-01 0.2266737E+00 0.1466059E+00 0.7718281E-01 -0.1231823E-01 0.1750793E+00 0.6608536E-01 -0.7610935E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.2592011E+01 0.1898343E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1986354E+01 0.4237569E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2842371E+01 0.1369285E+04 0.1549384E+01 0.2800000E+01 0.2000001E+00 0.2288437E-01 -0.9920014E-02 0.1147701E-01 -0.1995657E-01 0.3955190E-01 -0.1381147E-01 0.4348548E-01 -0.1052353E-01 0.1368662E-01 0.1795660E-01 0.1337706E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Cu Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3090363E+00 0.9266199E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1900813E+01 0.4166952E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774643E+01 0.1318299E+04 0.1900813E+01 0.3450000E+01 0.1500000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2275729E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.3051554E+01 0.1839526E+04 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3928305E+01 0.4525937E+04 0.3051554E+01 0.2742590E+01 0.1349090E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C Zn 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn C Zr 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2370800E+01 0.6135085E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3034762E+01 0.1858657E+04 0.2370800E+01 0.2543722E+01 0.1395593E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn H Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2728951E+01 0.1190255E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3725902E+01 0.5775554E+03 0.2728951E+01 0.2450000E+01 0.1500001E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1771695E+01 0.4340405E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2387291E+01 0.1175732E+04 0.1771695E+01 0.3741651E+01 0.1002231E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 -0.6320000E-04 0.0000000E+00 0.1327400E-02 0.0000000E+00 -0.3982300E-02 0.0000000E+00 0.2920300E-02 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2352653E+01 0.4948113E+03 0.2330411E+01 0.5107761E+03 0.2288269E+01 0.5300215E+03 0.2626286E+01 0.2842165E+04 0.2364559E+01 0.3500000E+01 0.9999990E-01 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774000E-02 0.2783000E-02 0.1013400E-02 -0.2212800E-02 0.1191400E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zn Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.2675921E+04 0.1609601E+04 0.2638572E+01 0.2364559E+01 0.6267391E+00 -0.4000000E+01 0.4000000E+01 0.5296103E+00 -0.5004044E+00 -0.4000000E+01 0.4000000E+01 0.3389925E+01 0.8162758E+01 -0.3381140E+01 0.9216813E+00 0.6734390E+00 0.3398138E+00 0.6702070E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2221666E+00 0.6200000E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2774033E-02 0.2783002E-02 0.1013396E-02 -0.2212792E-02 0.1191381E-02 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.1739881E+00 0.6254329E+00 -0.1630934E+00 -0.3571056E+01 -0.5984732E+00 0.3540135E+01 0.4969000E-03 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr O Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.2106498E+01 0.4591872E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1347245E+01 0.1273479E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3598641E+01 0.4490868E+04 0.2460319E+01 0.2900000E+01 0.1999999E+00 0.5639262E+00 0.9034689E+00 -0.6173013E+00 -0.1188079E+01 0.7078418E+00 0.2547006E+00 0.1393767E+00 -0.2532790E-01 0.5551324E+00 -0.2268834E+01 -0.5551324E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Cu Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3975000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1264685E+01 0.1080820E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2266721E+01 0.5995921E+03 0.1769288E+01 0.3577135E+01 0.1269172E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N O 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N Cu 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N N 2 3 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N C 2 3 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N H 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N Ti 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N Zn 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr N Zr 2 3 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.2400415E+01 0.4887068E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.3519722E+01 0.1965532E+04 0.2905018E+01 0.2865151E+01 0.1375146E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C O 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C Cu 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C N 2 1 3 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C C 2 1 1 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C H 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C Ti 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C Zn 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr C Zr 2 1 2 0 0 0 0 0 1 0.0000000E+00 0.3950000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2417269E+00 0.3186964E+00 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1840783E+01 0.6151236E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2570545E+01 0.1860857E+04 0.1840783E+01 0.2790000E+01 0.1500000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.4712600E-02 0.2093370E-01 -0.7103100E-02 -0.3243851E+00 -0.2322519E+00 0.4052940E+00 0.3087387E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr H Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.3655000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 0.2037481E+00 0.3441370E+00 0.2500000E+00 0.2500000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1510666E+01 0.1549729E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2029568E+01 0.2697819E+03 0.3073955E+01 0.2800000E+01 0.2000001E+00 0.3429514E+00 0.6663283E+00 0.1049756E+00 -0.4112560E+00 0.6595730E-01 0.2261460E+00 0.2079405E+00 -0.2629300E-02 0.3765639E+00 -0.4999754E+01 -0.3765639E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Ti Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1120556E+01 0.1153115E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1978709E+01 0.5105993E+03 0.1625159E+01 0.3908963E+01 0.1000265E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zn Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1713420E+01 0.4276226E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.2229990E+01 0.1162104E+04 0.2218023E+01 0.3656498E+01 0.1000958E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr O 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr Cu 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr N 2 2 3 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr C 2 2 1 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr H 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr Ti 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr Zn 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
Zr Zr Zr 2 2 2 0 0 0 0 0 1 0.0000000E+00 0.4500000E+01 0.5046808E+03 0.1136065E+03 0.1821408E+01 0.1062282E+01 0.1000000E+01 -0.2000000E+01 0.4000000E+01 0.1999880E+01 -0.1040199E+00 -0.2000000E+01 0.4000000E+01 0.3302770E+01 0.2957410E+01 0.1331500E+00 0.3161000E-01 0.1831535E+01 -0.1791861E+01 0.1228965E+01 0.5000000E+00 0.5000000E+00 0.1100000E+02 0.2000000E+00 0.3871027E+00 0.0000000E+00 0.1000000E+01 0.5000000E+00 0.1062282E+01 0.1136065E+03 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1821408E+01 0.5046808E+03 0.2071488E+01 0.3820000E+01 0.1000000E+00 0.5764650E+00 0.6403220E+00 0.4243000E-02 0.5968300E-01 0.4370760E+00 0.5652700E-01 0.7202000E-02 -0.5879890E-02 0.1010734E+01 -0.6194480E-02 -0.9101515E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.1000000E+01 0.0000000E+00 0.1000000E+01
|
||||
|
||||
Reference in New Issue
Block a user