Time stamp: Thu Mar 11 08:55:57 2021 Osmium (Os) (ICSD 747701) hcp

2148 Osmium (Os) (ICSD 747701) hcp

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     4.32   2.73   2.73 120.00  90.00  90.00     27.96 22.594           24.8 calc'd using PM7
                                       PM7:     4.57   2.90   3.46 114.43  84.60  91.41     41.49 15.224            8.1 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:     4.23   2.85   2.56 124.23  90.83  96.30     25.23 25.031         -447.6 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 26 2021 @ 07:13:49 Feb 24 2021 @ 13:27:39 ARC file Feb 26 2021 @ 02:55:00
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 RELSCF=10 MERS=(3,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Osmium (Os) (ICSD 747701) hcp
 h=0 hr=element
 Os    -1.47635941 +1    0.9453585 +1    1.3768446 +1
 Os    -3.20344436 +1    0.3485134 +1    3.4558262 +1
 Os     3.88208600 +1    2.7843954 +1    0.9294796 +1
 Os     0.90122071 +1    1.3660935 +1    2.3013219 +1
 Os     7.32866395 +1    5.3047946 +1    0.0181891 +1
 Os     5.09934649 +1    4.9104214 +1    1.3630377 +1
 Os    -2.46768075 +1    2.5049858 +1   -0.5769454 +1
 Os    -4.93347230 +1    2.1594491 +1    2.4916974 +1
 Os     1.77115233 +1    5.7570390 +1   -0.8026573 +1
 Os    -1.35467951 +1    4.6204180 +1    0.4077506 +1
 Os     6.10226673 +1    6.4663889 +1   -1.7822970 +1
 Os     2.47280600 +1    7.1516488 +1    1.1624341 +1
 Os    -4.53040883 +1    3.2112246 +1   -1.9178961 +1
 Os    -6.84160533 +1    3.9140593 +1   -0.4842545 +1
 Os     0.87875613 +1    6.6587873 +1   -2.9703981 +1
 Os    -2.65616626 +1    4.9852004 +1   -1.6594345 +1
 Os     4.47364113 +1    8.4597575 +1   -2.7680074 +1
 Os     2.41681788 +1    8.0142836 +1   -1.4522117 +1
 Os     1.48350980 +1   -2.0227921 +1   -2.1207139 +1
 Os    -2.30827622 +1   -1.3650837 +1    1.7908295 +1
 Os     4.61495870 +1    1.0277675 +1   -0.7225791 +1
 Os     2.68130824 +1    0.4452634 +1    0.6176016 +1
 Os    10.07883727 +1    3.5487070 +1   -1.5130702 +1
 Os     6.42963647 +1    2.9537347 +1    0.7827580 +1
 Os    -0.43629198 +1    1.0289460 +1   -2.0986668 +1
 Os    -2.52702435 +1   -1.1935459 +1   -1.8859077 +1
 Os     4.26386532 +1    2.4732520 +1   -4.3820668 +1
 Os     0.81421851 +1    1.9693103 +1   -0.2168573 +1
 Os     7.72654617 +1    4.6057984 +1   -2.4727223 +1
 Os     5.24645261 +1    4.4080021 +1   -3.0797466 +1
 Os    -2.23658403 +1    2.3102184 +1   -3.1461519 +1
 Os    -3.97947773 +1    0.4768882 +1   -3.1444992 +1
 Os     2.73621820 +1    2.8711160 +1   -6.3898862 +1
 Os    -0.47077838 +1    3.4778323 +1   -1.7296104 +1
 Os     5.33017139 +1    6.6347758 +1   -4.2046759 +1
 Os     3.48208916 +1    6.1153572 +1   -2.5464438 +1
 Os     3.28254858 +1   -3.3339198 +1   -3.6583608 +1
 Os     1.31049352 +1   -4.3453878 +1   -0.7762820 +1
 Os     8.57651773 +1   -1.6746479 +1   -3.5000361 +1
 Os     3.53015094 +1   -1.2008208 +1   -1.0038560 +1
 Os     9.37205769 +1    1.1097207 +1   -2.1427653 +1
 Os     7.09620616 +1    0.1350537 +1   -2.4430592 +1
 Os     1.38904022 +1   -2.7112657 +1   -5.1642812 +1
 Os    -0.97372437 +1   -2.5898672 +1   -3.4164191 +1
 Os     5.89241024 +1    0.4832948 +1   -4.8049911 +1
 Os     2.03480027 +1    0.5091089 +1   -1.7576623 +1
 Os     9.22575264 +1    3.0230127 +1   -3.7189433 +1
 Os     6.79707322 +1    2.4960115 +1   -3.5915409 +1
 Os     0.76089630 +1   -0.8397574 +1   -6.9254178 +1
 Os    -1.69314684 +1    0.0554336 +1   -4.0819948 +1
 Os     5.20389048 +1    2.4712436 +1   -6.6260392 +1
 Os     3.56623327 +1    0.5866461 +1   -5.8408162 +1
 Os     8.86920692 +1    4.0979865 +1   -7.8991375 +1
 Os     4.28456297 +1    4.7512439 +1   -5.5769771 +1
 Tv    11.13041768 +1    8.0088960 +1    0.2070113 +1 
 Tv    -4.41584462 +1    5.8910137 +1   -4.6161397 +1 
 Tv     5.88939677 +1   -6.3678364 +1   -5.6866331 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(3,3,3) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Osmium (Os) (ICSD 747701) hcp (PM6-D3H4)

 Os     0.00105533 +1   -0.2979938 +1   -0.5324827 +1
 Os    -1.67324474 +1   -0.3893051 +1    1.4394806 +1
 Os     3.85758141 +1    2.3074747 +1   -0.5071857 +1
 Os     2.66783244 +1    2.9002055 +1    1.8692190 +1
 Os     7.25791019 +1    4.8493610 +1    0.1723992 +1
 Os     5.31767183 +1    4.4978701 +1    1.0364910 +1
 Os    -1.77070648 +1    1.4298120 +1   -1.7521679 +1
 Os    -3.21269881 +1    1.2337075 +1    0.1156522 +1
 Os     2.76960718 +1    4.5827437 +1   -1.9052540 +1
 Os     1.20824706 +1    4.3156906 +1   -0.2231611 +1
 Os     5.65837331 +1    6.8232516 +1   -1.1638554 +1
 Os     3.58592570 +1    6.3550712 +1   -0.5562808 +1
 Os    -3.23445256 +1    3.5892639 +1   -3.1307184 +1
 Os    -5.21916090 +1    3.2882604 +1   -1.1472005 +1
 Os     0.38685025 +1    5.9041372 +1   -3.0826902 +1
 Os    -0.86651405 +1    6.3019083 +1   -0.7095815 +1
 Os     3.89984026 +1    8.6518472 +1   -2.4870471 +1
 Os     1.76946361 +1    8.3723820 +1   -1.6819926 +1
 Os     1.41159372 +1   -2.2891366 +1   -1.5988970 +1
 Os    -0.26218391 +1   -2.2773404 +1    0.2691494 +1
 Os     5.39343688 +1    0.5308696 +1   -1.7974064 +1
 Os     1.74920122 +1    1.0388156 +1    0.3795705 +1
 Os     8.46634924 +1    2.9656737 +1   -1.0007154 +1
 Os     6.06992845 +1    2.2528768 +1   -0.2420393 +1
 Os    -0.64252363 +1   -0.5203537 +1   -3.0028758 +1
 Os    -2.03745008 +1   -0.6140258 +1   -1.1020719 +1
 Os     4.01692705 +1    2.6453544 +1   -3.0180477 +1
 Os     1.66043977 +1    2.8804528 +1   -2.5904536 +1
 Os     6.85157730 +1    4.9565054 +1   -2.3514750 +1
 Os     4.85388441 +1    4.1828744 +1   -1.4025262 +1
 Os    -2.31491479 +1    1.6506915 +1   -4.3573870 +1
 Os    -3.82829983 +1    1.5491658 +1   -2.4072394 +1
 Os     2.08610026 +1    4.6624253 +1   -4.2709520 +1
 Os    -1.08306320 +1    3.6665043 +1   -1.5170797 +1
 Os     5.12173011 +1    6.7652535 +1   -3.6269581 +1
 Os     2.71949377 +1    6.5103519 +1   -2.9823866 +1
 Os     2.94377685 +1   -3.7399726 +1   -2.8984368 +1
 Os     0.62384251 +1   -4.3411684 +1   -0.9966974 +1
 Os     7.17194550 +1   -0.9384317 +1   -3.0628558 +1
 Os     3.87789998 +1   -1.5333260 +1   -1.1364749 +1
 Os     9.94432131 +1    1.2958393 +1   -2.2602101 +1
 Os     7.64691141 +1    0.7658417 +1   -1.6018647 +1
 Os     0.85699086 +1   -2.1667446 +1   -4.1783840 +1
 Os    -0.71226898 +1   -2.5531894 +1   -2.2562836 +1
 Os     5.37105343 +1    0.9515050 +1   -4.4100900 +1
 Os     1.49423992 +1   -0.3605872 +1   -2.5544115 +1
 Os     8.25305951 +1    3.1883608 +1   -3.5895165 +1
 Os     6.10048455 +1    2.4478296 +1   -2.7643627 +1
 Os    -0.70105170 +1   -0.2170448 +1   -5.5864207 +1
 Os    -2.79309469 +1   -0.5203795 +1   -3.5720759 +1
 Os     3.63007488 +1    2.6301901 +1   -5.6315440 +1
 Os    -0.27192471 +1    1.4991134 +1   -3.8309160 +1
 Os     6.54370375 +1    5.0930096 +1   -4.8849753 +1
 Os     4.25261777 +1    4.5589664 +1   -3.9813940 +1
 Tv    10.19869239 +1    7.5445931 +1    0.4163367 +1 
 Tv    -5.14715334 +1    5.5944117 +1   -3.9104251 +1 
 Tv     4.02699853 +1   -5.4311431 +1   -3.6313655 +1