Time stamp: Thu Mar 11 08:55:57 2021 Zirconium (Zr) (ICSD 653525) hcp

1348 Zirconium (Zr) (ICSD 653525) hcp

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     5.15   3.23   3.23 120.00  90.00  90.00     46.56  6.506           51.2 calc'd using PM7
                                       PM7:     4.91   3.12   3.11 120.01  89.98  90.12     41.26  7.343           44.0 calc'd using PM7 (ref:     0.0)

                                  X-Ray                                             PM7
Feb 27 2021 @ 22:40:12
Calc'd on: Feb 26 2021 @ 03:21:34 Feb 25 2021 @ 08:43:14 ARC file 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 LET RELSCF=10 MERS=(2,3,3) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Zirconium (Zr) (ICSD 653525) hcp
 h=0 hr=element
 Zr     0.22641108 +1    0.1572900 +1   -0.1830307 +1
 Zr     3.22317422 +1   -0.0016557 +1   -0.1506434 +1
 Zr     4.09272971 +1    2.8827279 +1   -0.0587802 +1
 Zr     7.18669056 +1    2.9808356 +1   -0.0695438 +1
 Zr    -1.45115708 +1    2.1910729 +1   -1.6570140 +1
 Zr     1.66893675 +1    2.3610523 +1   -1.7245522 +1
 Zr     2.61637472 +1    5.2550400 +1   -1.6876961 +1
 Zr     5.59145327 +1    5.0066301 +1   -1.6487219 +1
 Zr    -3.02205072 +1    4.5277042 +1   -3.1954693 +1
 Zr    -0.01326004 +1    4.4286862 +1   -3.1474640 +1
 Zr     1.02727254 +1    7.3092695 +1   -3.2663080 +1
 Zr     4.10600986 +1    7.3579288 +1   -3.2985018 +1
 Zr     1.68015849 +1   -2.1969342 +1   -1.6659140 +1
 Zr     4.81177106 +1   -2.0233632 +1   -1.7250053 +1
 Zr     5.76525781 +1    0.8746303 +1   -1.6954131 +1
 Zr     8.73966659 +1    0.6162969 +1   -1.6559514 +1
 Zr     0.12190172 +1    0.1422307 +1   -3.1984690 +1
 Zr     3.13380979 +1    0.0317696 +1   -3.1669510 +1
 Zr     4.17219157 +1    2.9232147 +1   -3.2823512 +1
 Zr     7.24524243 +1    2.9748167 +1   -3.3168784 +1
 Zr    -1.35383730 +1    2.3631876 +1   -4.8469276 +1
 Zr     1.64244066 +1    2.1971211 +1   -4.8186164 +1
 Zr     2.50404151 +1    5.0861974 +1   -4.7182238 +1
 Zr     5.60047476 +1    5.1824818 +1   -4.7425197 +1
 Zr     3.26833976 +1   -4.2476305 +1   -3.2067540 +1
 Zr     6.27909439 +1   -4.3503662 +1   -3.1646414 +1
 Zr     7.31722907 +1   -1.4662308 +1   -3.2985942 +1
 Zr    10.38669377 +1   -1.4152895 +1   -3.3123359 +1
 Zr     1.79050321 +1   -2.0334014 +1   -4.8655286 +1
 Zr     4.78410994 +1   -2.1884461 +1   -4.8239674 +1
 Zr     5.64431843 +1    0.7026436 +1   -4.7356634 +1
 Zr     8.74687270 +1    0.7968574 +1   -4.7569741 +1
 Zr     0.09351675 +1    0.0061555 +1   -6.3235774 +1
 Zr     3.21347954 +1    0.1755845 +1   -6.3922755 +1
 Zr     4.18290682 +1    3.0722570 +1   -6.3619300 +1
 Zr     7.15900568 +1    2.8252420 +1   -6.3211810 +1
 Tv     7.99586105 +1    5.7126748 +1    0.0030349 +1 
 Tv    -4.72872132 +1    6.5884372 +1   -4.6617345 +1 
 Tv     4.69581438 +1   -6.5649782 +1   -4.6787790 +1