Time stamp: Thu Mar 11 08:55:57 2021 Gallium triiodide (GaI3) (ICSD 413457)

1763 Gallium triiodide (GaI3) (ICSD 413457)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    11.84   6.08   9.58  90.00 107.78  90.00    657.35  4.552          -46.8 calc'd using PM7
                                       PM7:    11.72   5.93   9.44  89.79 107.90  90.07    624.57  4.790          -47.7 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    10.74   5.23   9.01  89.74 104.29  90.02    489.94  6.107          -54.3 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 20:54:36 Feb 23 2021 @ 19:34:44 ARC file Feb 28 2021 @ 19:51:24
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Gallium triiodide (GaI3) (ICSD 413457)
 h=-57.1 hr=crc
 Ga     0.01021587 +1   -0.0548708 +1   -0.0790766 +1
 Ga    -4.18363266 +1   -1.8689248 +1    5.9639912 +1
 Ga    -2.94706570 +1    2.0229028 +1    0.8358199 +1
 Ga    -1.19848632 +1   -3.9419240 +1    5.0859986 +1
  I     0.88163115 +1    0.0981363 +1   -2.4203109 +1
  I    -6.45272354 +1   -2.8224407 +1    5.5293931 +1
  I    -3.82808724 +1    1.8822667 +1    3.1707375 +1
  I     1.07406441 +1   -3.0045536 +1    5.5307145 +1
  I     0.97178836 +1   -1.5457717 +1    1.6827681 +1
  I    -3.77096886 +1    0.3995217 +1    6.9340896 +1
  I    -3.89202486 +1    3.5155224 +1   -0.9320654 +1
  I    -1.62417308 +1   -6.2161006 +1    4.1335511 +1
  I    -2.64532310 +1   -0.4381517 +1   -0.1773058 +1
  I    -2.68390815 +1   -2.1504353 +1    3.7531567 +1
  I    -0.29156728 +1    2.4030223 +1    0.9450481 +1
  I    -5.28106819 +1   -5.1212406 +1    2.1651912 +1
 Ga    -2.57119895 +1   -1.5216522 +1   -5.1931872 +1
 Ga    -6.77334070 +1   -3.3356881 +1    0.8323695 +1
 Ga    -5.52836009 +1    0.5627922 +1   -4.2714456 +1
 Ga    -3.78538483 +1   -5.4071128 +1   -0.0457039 +1
  I    -1.70500309 +1   -1.3664104 +1   -7.5365491 +1
  I    -9.04232286 +1   -4.2839991 +1    0.3852078 +1
  I    -6.40950563 +1    0.4127581 +1   -1.9379014 +1
  I    -1.51061876 +1   -4.4680868 +1    0.4041148 +1
  I    -1.61241811 +1   -3.0219499 +1   -3.4385543 +1
  I    -6.35542711 +1   -1.0718252 +1    1.8091520 +1
  I    -6.47769681 +1    2.0492738 +1   -6.0439892 +1
  I    -4.20902549 +1   -7.6758785 +1   -1.0101032 +1
  I    -5.22802399 +1   -1.8983601 +1   -5.2905167 +1
  I    -5.27101216 +1   -3.6176765 +1   -1.3772196 +1
  I    -2.87109882 +1    0.9375466 +1   -4.1728581 +1
  I    -7.86135156 +1   -6.5896564 +1   -2.9711519 +1
 Tv     5.01637677 +1    9.2634201 +1   -5.1489332 +1 
 Tv    -5.16078699 +1   -2.9284655 +1  -10.2656419 +1 
 Tv     5.86450577 +1   -7.3458350 +1   -0.8921345 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Gallium triiodide (GaI3) (ICSD 413457) (PM6-D3H4)

 Ga    -0.07244588 +1   -0.3043003 +1   -0.2014535 +1
 Ga    -4.39801944 +1   -1.8102660 +1    5.4487326 +1
 Ga    -3.23166097 +1    1.6803994 +1    0.7529397 +1
 Ga    -1.29446533 +1   -3.8162458 +1    4.3305959 +1
  I     0.71481332 +1   -0.0615447 +1   -2.5785083 +1
  I    -6.62260343 +1   -2.8599448 +1    4.9247883 +1
  I    -3.99500429 +1    1.4438060 +1    3.1395450 +1
  I     0.93203326 +1   -2.7693540 +1    4.8713550 +1
  I     0.82275971 +1   -1.9551299 +1    1.4547467 +1
  I    -4.04697622 +1    0.5409248 +1    6.2455301 +1
  I    -4.10397417 +1    3.3591747 +1   -0.8862203 +1
  I    -1.64366658 +1   -6.1754996 +1    3.5596280 +1
  I    -2.79882441 +1   -0.7447437 +1   -0.3251266 +1
  I    -2.87365642 +1   -2.0171773 +1    3.1312896 +1
  I    -0.50214429 +1    2.1281204 +1    0.8491656 +1
  I    -5.08045909 +1   -4.8880847 +1    2.1615575 +1
 Ga    -2.31347085 +1   -1.5755977 +1   -4.7678451 +1
 Ga    -6.67189797 +1   -3.1090625 +1    0.9320509 +1
 Ga    -5.50629172 +1    0.3770206 +1   -3.8174031 +1
 Ga    -3.58849879 +1   -5.1461813 +1   -0.1627431 +1
  I    -1.57429537 +1   -1.3612719 +1   -7.1631716 +1
  I    -8.90038117 +1   -4.1731698 +1    0.4530197 +1
  I    -6.25915530 +1    0.1752138 +1   -1.4231301 +1
  I    -1.36457636 +1   -4.0790077 +1    0.3184753 +1
  I    -1.41858913 +1   -3.2432381 +1   -3.1284633 +1
  I    -6.33854588 +1   -0.7453568 +1    1.6899275 +1
  I    -6.38810417 +1    2.0254565 +1   -5.4834449 +1
  I    -3.93253630 +1   -7.5090739 +1   -0.9199565 +1
  I    -5.04892981 +1   -2.0643174 +1   -4.8141638 +1
  I    -5.18681280 +1   -3.3700296 +1   -1.3883129 +1
  I    -2.76859208 +1    0.8557193 +1   -3.7307343 +1
  I    -7.39563289 +1   -6.2232638 +1   -2.3939434 +1
 Tv     4.72826383 +1    8.3636661 +1   -4.7934711 +1 
 Tv    -4.56370650 +1   -2.6031596 +1   -9.0356369 +1 
 Tv     5.85363954 +1   -6.7681201 +1   -1.0541466 +1