Time stamp: Thu Mar 11 08:55:57 2021 Cobalt (Co) (ICSD 76942) hcp

953 Cobalt (Co) (ICSD 76942) hcp

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     4.07   2.51   2.51 120.00  90.00  90.00     22.14  8.840           -7.5 calc'd using PM7
                                       PM7:     4.11   2.74   2.74 132.55  89.97  89.97     22.79  8.587          -20.6 calc'd using PM7 (ref:     0.0)
                                  X-Ray                                             PM7                          
Feb 24 2021 @ 05:26:53
Calc'd on: Feb 25 2021 @ 16:36:46 Feb 23 2021 @ 12:53:37 ARC file
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(2,4,4) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Cobalt (Co) (ICSD 76942) hcp
 H=0 hr=element
 Co    -0.23615567 +1    0.4035866 +1   -0.3267714 +1
 Co    -1.84314257 +1   -0.8540476 +1    0.7612783 +1
 Co     3.15092785 +1    2.7345359 +1   -0.3908526 +1
 Co     1.52857428 +1    1.4625074 +1    0.7251452 +1
 Co    -1.70192160 +1    2.4629862 +1   -1.5248060 +1
 Co    -3.39085202 +1    1.2744536 +1   -0.3749777 +1
 Co     1.65500893 +1    4.8224609 +1   -1.5539587 +1
 Co     0.02937542 +1    3.6378628 +1   -0.4079215 +1
 Co    -3.05593415 +1    4.3473840 +1   -2.6165941 +1
 Co    -4.79178178 +1    3.2822894 +1   -1.5108883 +1
 Co     0.32799316 +1    6.7064307 +1   -2.6524732 +1
 Co    -1.47406738 +1    5.6877281 +1   -1.5614547 +1
 Co    -4.47769997 +1    6.3440777 +1   -3.7913710 +1
 Co    -6.17447088 +1    5.1865056 +1   -2.6269631 +1
 Co    -1.13254000 +1    8.7328567 +1   -3.7951604 +1
 Co    -2.83250980 +1    7.6090908 +1   -2.6737724 +1
 Co     1.20210319 +1   -1.6598625 +1   -1.4673274 +1
 Co    -0.45611774 +1   -2.8463702 +1   -0.2959970 +1
 Co     4.64058107 +1    0.6091910 +1   -1.4604691 +1
 Co     2.92872058 +1   -0.5197579 +1   -0.3534335 +1
 Co    -0.16357095 +1    0.2416809 +1   -2.5599698 +1
 Co    -1.88002428 +1   -0.8253154 +1   -1.4297222 +1
 Co     3.19536868 +1    2.6304525 +1   -2.5045377 +1
 Co     1.43027484 +1    1.5746259 +1   -1.4967690 +1
 Co    -1.58497341 +1    2.2441912 +1   -3.7193109 +1
 Co    -3.28019536 +1    1.0908987 +1   -2.5640369 +1
 Co     1.77079218 +1    4.6170475 +1   -3.7832015 +1
 Co     0.06924380 +1    3.5195661 +1   -2.6246029 +1
 Co    -3.11569256 +1    4.3971109 +1   -4.8266621 +1
 Co    -4.72684377 +1    3.1475049 +1   -3.7171466 +1
 Co     0.25692026 +1    6.7621263 +1   -4.8615568 +1
 Co    -1.34531170 +1    5.4812147 +1   -3.7602340 +1
 Co     2.73779344 +1   -3.8632485 +1   -2.4999069 +1
 Co     1.01438755 +1   -4.9578789 +1   -1.3859334 +1
 Co     6.10197262 +1   -1.4831351 +1   -2.5580217 +1
 Co     4.34510555 +1   -2.5498397 +1   -1.4348546 +1
 Co     1.30925226 +1   -1.8486949 +1   -3.6643175 +1
 Co    -0.37789637 +1   -3.0012709 +1   -2.5057963 +1
 Co     4.62091295 +1    0.5985200 +1   -3.6802380 +1
 Co     2.96585687 +1   -0.5932724 +1   -2.5509735 +1
 Co    -0.24952374 +1    0.2980382 +1   -4.7445258 +1
 Co    -1.88130918 +1   -0.9554996 +1   -3.6333418 +1
 Co     3.12686251 +1    2.6732852 +1   -4.8016087 +1
 Co     1.53548369 +1    1.3968146 +1   -3.6927187 +1
 Co    -1.69586437 +1    2.3625766 +1   -5.9422711 +1
 Co    -3.35132638 +1    1.1789032 +1   -4.7774418 +1
 Co     1.72853535 +1    4.6634440 +1   -5.9447137 +1
 Co     0.02367803 +1    3.5011265 +1   -4.8415828 +1
 Co     4.19975074 +1   -5.9302848 +1   -3.6283521 +1
 Co     2.53033000 +1   -7.1086475 +1   -2.4590800 +1
 Co     7.47121688 +1   -3.4198360 +1   -3.5927229 +1
 Co     5.85476167 +1   -4.6988210 +1   -2.5048828 +1
 Co     2.65225951 +1   -3.7703214 +1   -4.7060961 +1
 Co     1.03614009 +1   -5.0064195 +1   -3.5898435 +1
 Co     5.99500514 +1   -1.3506069 +1   -4.7659955 +1
 Co     4.41517816 +1   -2.6838524 +1   -3.6485339 +1
 Co     1.20054314 +1   -1.7303909 +1   -5.8847018 +1
 Co    -0.48406205 +1   -2.8869147 +1   -4.7158066 +1
 Co     4.57739589 +1    0.6202606 +1   -5.8686161 +1
 Co     2.89833640 +1   -0.5486939 +1   -4.7572492 +1
 Co    -0.16035331 +1    0.1619670 +1   -6.9244235 +1
 Co    -1.91636234 +1   -0.9414919 +1   -5.8506367 +1
 Co     3.19958003 +1    2.5572914 +1   -7.0970737 +1
 Co     1.43984721 +1    1.4936708 +1   -5.9032969 +1
 Tv     6.71967966 +1    4.7477802 +1   -0.0790535 +1 
 Tv    -5.79297753 +1    8.1343329 +1   -4.5317427 +1 
 Tv     5.79766376 +1   -8.2664792 +1   -4.2941745 +1