2240 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    10.45  10.35   8.02  90.00  90.00  90.00    867.42  5.577           -1.2 calc'd using PM7
                                       PM7:     9.31   9.10   8.53  89.36  88.70  78.68    708.78  6.826          -30.8 calc'd using PM7
                                       PM6:    13.31   7.91   9.86  89.61 102.68  92.04   1011.46  4.783          -69.5 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
 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)

 Tl     0.23847804 +1  -0.17401165 +1  -0.59670606 +1
 Tl    -3.73741813 +1  -1.95261680 +1   1.19246199 +1
 Tl    -5.20725322 +1  -3.22062940 +1  -3.95804999 +1
 Tl    -1.25156658 +1  -1.45692175 +1  -5.76658712 +1
 Tl    -2.92769776 +1   1.77448711 +1  -2.78265988 +1
 Tl     1.57203028 +1   2.92443045 +1  -3.31176003 +1
 Tl    -2.05174650 +1  -5.18971580 +1  -1.79868749 +1
 Tl     2.28188818 +1  -4.57593887 +1  -2.65799080 +1
 Br    -0.78252113 +1   0.51567489 +1  -3.52030312 +1
 Br    -0.13631064 +1   2.89286136 +1  -1.36914566 +1
 Br     3.27659382 +1   4.79442610 +1  -2.85341658 +1
 Br    -4.85306342 +1   0.65934548 +1  -4.07462338 +1
 Br    -4.19645557 +1  -3.94062266 +1  -1.04784057 +1
 Br     3.98560896 +1  -4.54039111 +1  -4.60407986 +1
 Br     0.57864760 +1  -6.44596987 +1  -3.11965341 +1
 Br    -0.14206334 +1  -4.07309915 +1  -0.48867240 +1
 Br    -2.81776405 +1   4.14946408 +1  -3.76733650 +1
 Br     0.41851193 +1   3.62854922 +1  -5.50116068 +1
 Br     2.71431083 +1   0.68442715 +1  -2.73960621 +1
 Br    -2.92760728 +1   1.07649821 +1  -0.29934064 +1
 Br    -2.16418199 +1  -7.56012825 +1  -0.80602473 +1
 Br     3.42484055 +1  -5.29783243 +1  -0.46970602 +1
 Br     1.13424475 +1  -2.33403253 +1  -3.20408390 +1
 Br    -2.04560764 +1  -4.48497555 +1  -4.28042253 +1
 Tv     1.53504160 +1   6.70845210 +1   6.27498712 +1 
 Tv     8.82212269 +1   1.76373494 +1  -1.39103487 +1 
 Tv     2.18017759 +1  -5.75351041 +1   5.90548015 +1 
 

  Optimized PM6 data set:
PM6 MERS=(1,1,1) GNORM=4
 Thallium(i) tetrabromothallate(iii) (Tl2Br4) (ICSD 14216)

 Tl     1.03749605 +1   2.76523686 +1   0.74682268 +1
 Tl    -2.91326839 +1  -3.44449082 +1   1.27174093 +1
 Tl    -5.44075025 +1  -5.75592937 +1  -5.53559986 +1
 Tl    -1.34898405 +1   0.78187620 +1  -5.94943625 +1
 Tl    -2.23139232 +1   2.84229407 +1  -2.35098480 +1
 Tl     1.54765509 +1   3.22921200 +1  -3.44892549 +1
 Tl    -2.11492568 +1  -5.82117770 +1  -2.11227947 +1
 Tl     1.73827634 +1  -5.56821590 +1  -3.03637291 +1
 Br    -1.38574401 +1  -1.75918326 +1  -2.98867620 +1
 Br    -0.47148481 +1   7.25350192 +1  -0.13558042 +1
 Br     1.94576731 +1   7.38051517 +1  -4.06199784 +1
 Br    -4.95430972 +1   0.03802503 +1  -4.76422337 +1
 Br    -3.95964332 +1  -1.87930513 +1  -2.43570562 +1
 Br     3.87242878 +1  -9.09606190 +1  -5.66804082 +1
 Br     0.30023101 +1  -9.49492953 +1  -0.82968209 +1
 Br     0.71858448 +1  -2.71234738 +1   0.26029179 +1
 Br    -2.54224287 +1   5.69976667 +1  -2.53085615 +1
 Br    -1.51307082 +1   6.31349121 +1  -5.38616571 +1
 Br     1.72985708 +1   0.61729533 +1  -1.67857194 +1
 Br    -1.88742793 +1   2.43826111 +1   0.89441890 +1
 Br    -1.73553931 +1  -8.84439956 +1  -1.98308854 +1
 Br     4.92770166 +1  -8.41666356 +1  -0.11523730 +1
 Br     1.17431954 +1  -1.57459466 +1  -3.67107696 +1
 Br    -2.45685996 +1  -5.51125836 +1  -5.14490302 +1
 Tv     0.04047337 +1  11.69604920 +1   6.34842314 +1 
 Tv     7.65116351 +1   0.67876094 +1  -1.88848425 +1 
 Tv     2.39678380 +1  -6.34797548 +1   7.14688773 +1