1562 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)

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(Back)          Elements: Rb 1 Sb 1 F 6 (Z = 3)     (Periodic Table)
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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     7.86   7.67   7.67 120.00  90.00  90.00    400.50  3.995         -338.0 calc'd using PM7
                                       PM7:    10.33   7.67   8.18 116.36  81.72  91.86    574.60  2.785         -457.5 calc'd using PM7
                                       PM6:     6.55   6.36   6.35 120.08  89.25  97.28    226.74  7.057         -626.2 calc'd using PM6
                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,1,1) GNORM=4
 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)

 Rb     0.67651851 +1  -0.31625919 +1   0.42254466 +1
 Rb    -5.26461014 +1   0.02544367 +1  -5.63069682 +1
 Rb    -5.70497518 +1   0.31243761 +1  -0.35999358 +1
 Sb    -2.09367002 +1   2.50441727 +1  -2.74660270 +1
 Sb    -2.50220294 +1  -2.97837007 +1  -2.43963376 +1
 Sb    -2.97598310 +1  -2.50722009 +1   2.84337000 +1
  F    -1.53328244 +1  -1.72110526 +1  -3.55734298 +1
  F    -3.89642409 +1  -1.69968375 +1  -2.01000093 +1
  F    -3.63076346 +1  -3.51019917 +1  -3.91867502 +1
  F    -3.92468159 +1  -3.77891822 +1   3.96380914 +1
  F    -1.59806083 +1  -3.80465364 +1   2.42271229 +1
  F    -1.85774054 +1  -1.85460480 +1   4.29451098 +1
  F    -2.03987323 +1  -1.24852404 +1   1.70119586 +1
  F    -4.35476516 +1  -1.20686603 +1   3.29454782 +1
  F    -4.12591224 +1  -3.11632116 +1   1.39982821 +1
  F    -3.05762402 +1   1.22383456 +1  -1.65166107 +1
  F    -0.75556049 +1   1.19725349 +1  -3.28634218 +1
  F    -0.90633025 +1   3.00051853 +1  -1.28761599 +1
  F    -1.13803994 +1   3.81097114 +1  -3.81492330 +1
  F    -3.44211626 +1   3.81234641 +1  -2.23845378 +1
  F    -3.26882500 +1   1.91416492 +1  -4.17890883 +1
  F    -3.42177809 +1  -4.26490884 +1  -1.32065493 +1
  F    -1.13154668 +1  -4.29027428 +1  -2.89408623 +1
  F    -1.37890787 +1  -2.37995532 +1  -0.97635658 +1
 Tv     5.41745941 +1  -5.97308820 +1   6.46000245 +1 
 Tv     0.08451112 +1   5.86324331 +1   4.95247142 +1 
 Tv     6.68632752 +1  -0.95614415 +1  -4.60754842 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(1,1,1) GNORM=4
 Rubidium hexafluoroantimonate (RbSbF6) (ICSD 408071)

 Rb    -0.42950724 +1  -0.13324959 +1  -0.32142889 +1
 Rb    -4.22863356 +1  -0.47264367 +1  -4.01107068 +1
 Rb    -4.55648339 +1   0.14128495 +1   0.03759083 +1
 Sb    -2.17529165 +1   1.89037091 +1  -2.20541129 +1
 Sb    -2.74437515 +1  -2.57085060 +1  -1.95509554 +1
 Sb    -3.10394015 +1  -1.96590748 +1   2.10599313 +1
  F    -2.10699126 +1  -1.24569472 +1  -3.24802142 +1
  F    -4.35036032 +1  -1.44689004 +1  -1.75942545 +1
  F    -3.24982769 +1  -3.01242944 +1  -3.91759280 +1
  F    -3.63976178 +1  -3.79186786 +1   2.66300477 +1
  F    -1.39600621 +1  -3.00183095 +1   1.73334157 +1
  F    -1.89504716 +1  -1.66220986 +1   3.63262869 +1
  F    -2.44178924 +1  -0.61607135 +1   0.84408179 +1
  F    -4.67912818 +1  -0.79111514 +1   2.29842331 +1
  F    -3.58700966 +1  -2.38432550 +1   0.14114702 +1
  F    -2.72439360 +1   0.05334548 +1  -1.67798123 +1
  F    -0.49832263 +1   0.83014123 +1  -2.58004918 +1
  F    -0.96626168 +1   2.19483113 +1  -0.67606020 +1
  F    -1.51888417 +1   3.23409667 +1  -3.47360318 +1
  F    -3.75482825 +1   3.05343345 +1  -2.01156778 +1
  F    -2.66685260 +1   1.47525551 +1  -4.17739249 +1
  F    -3.30757813 +1  -4.38498645 +1  -1.39852394 +1
  F    -1.03314185 +1  -3.61106851 +1  -2.32223969 +1
  F    -1.55829367 +1  -2.27259936 +1  -0.41215924 +1
 Tv     3.20320532 +1  -4.13756556 +1   3.94360702 +1 
 Tv     0.25484235 +1   5.09461340 +1   3.79935276 +1 
 Tv     4.46311055 +1  -0.89575916 +1  -4.42669497 +1