Time stamp: Thu Mar 11 08:55:57 2021 Cobalt(ii) difluoride (CoF2) (ICSD 73460)

965 Cobalt(ii) difluoride (CoF2) (ICSD 73460)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     2.75   4.48   4.47  90.23  90.18  90.08     54.96  5.857         -108.1 calc'd using PM7
                                       PM7:     3.18   4.98   5.11  90.74  89.94  89.09     80.93  3.978         -109.5 calc'd using PM7 (ref:     0.0)

                                  X-Ray                                             PM7
Feb 27 2021 @ 13:17:47
Calc'd on: Feb 25 2021 @ 14:40:20 Feb 23 2021 @ 12:43:01 ARC file 
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MS=36 UHF MERS=(3,2,2) PDBOUT CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Cobalt(ii) difluoride (CoF2) (ICSD 73460)
 h=-165.4 hr=crc
  F    -1.38426734 +1   -1.1274712 +1   -0.6052591 +1
  F    -2.97649792 +1   -0.6823469 +1    1.2022867 +1
  F    -0.97945596 +1   -3.4321718 +1   -0.4252986 +1
  F    -1.98148262 +1   -2.1853042 +1    2.8209131 +1
 Co    -1.90740130 +1   -2.2325299 +1    0.9209346 +1
 Co    -0.58220238 +1   -0.4997694 +1   -2.1492123 +1
  F     1.36545326 +1    2.2517314 +1    2.9325914 +1
  F    -0.79258452 +1    1.3017399 +1    3.5432065 +1
  F     0.94260764 +1   -0.1012812 +1    3.2010151 +1
  F     0.31522630 +1    0.2040887 +1    5.6633424 +1
 Co     1.02367795 +1    1.2445316 +1    4.3401126 +1
 Co     0.92975642 +1    2.2252013 +1    0.1120990 +1
  F     3.34188051 +1    3.9026256 +1    2.8892017 +1
  F     1.93914899 +1    2.3903041 +1    5.4511541 +1
  F     2.52360679 +1    0.3646084 +1    4.9997734 +1
  F     0.64359832 +1    1.7968262 +1    7.0395021 +1
 Co     2.91628745 +1    0.9214980 +1    6.8420473 +1
 Co     2.51017136 +1    3.0533754 +1    1.2808851 +1
  F    -2.25107496 +1    5.1198129 +1   -3.9651851 +1
  F    -3.90922622 +1    3.4633452 +1   -2.5322494 +1
  F    -2.07168756 +1    0.6701082 +1   -2.2129250 +1
  F    -3.09647926 +1    1.9339701 +1    2.3035551 +1
 Co    -2.15716284 +1    3.3603819 +1   -1.7331513 +1
 Co    -1.61862739 +1    3.5031579 +1   -5.5201104 +1
  F     1.44017743 +1    5.4783294 +1    0.4271069 +1
  F    -1.57702336 +1    5.0121664 +1    0.6402187 +1
  F    -0.68755545 +1    3.4026779 +1   -0.6610807 +1
  F    -1.04520446 +1    3.4090703 +1    2.3146364 +1
 Co     0.15765829 +1    4.2683834 +1    0.9346075 +1
 Co    -0.51880360 +1    6.3341198 +1   -3.6466996 +1
  F     2.50736988 +1    7.8542560 +1    2.0777654 +1
  F    -0.30741306 +1    7.6831775 +1    2.4339434 +1
  F     0.53728113 +1    5.3779993 +1    2.4878902 +1
  F     1.16221671 +1    6.5337459 +1    5.1688387 +1
 Co     1.31791590 +1    6.9185727 +1    3.2712581 +1
 Co     2.39022422 +1    7.2337144 +1   -0.2451596 +1
  F     3.52810366 +1   -1.4913387 +1   -2.5893636 +1
  F     0.82779065 +1   -1.6080996 +1   -1.7590549 +1
  F     3.56008532 +1   -3.8737787 +1   -2.3894432 +1
  F     1.64903809 +1   -3.1645016 +1    0.3124083 +1
 Co     2.59009904 +1   -2.5613417 +1   -1.2768277 +1
 Co     4.04827171 +1   -1.2098936 +1   -4.3754714 +1
  F     5.46977528 +1   -0.1103847 +1   -0.6855865 +1
  F     2.74901601 +1   -1.1644202 +1    0.1221240 +1
  F     4.30377474 +1   -2.4210711 +1   -0.3704669 +1
  F     3.46286777 +1   -1.3154950 +1    2.3332437 +1
 Co     4.55500492 +1   -1.0432617 +1    0.8812020 +1
 Co     6.37269174 +1    0.7276974 +1   -1.9620140 +1
  F     8.19226630 +1    2.6419144 +1    1.3930386 +1
  F     5.40827428 +1    0.3278267 +1    1.7762104 +1
  F     6.40864517 +1   -1.5896770 +1    1.2802929 +1
  F     6.49945362 +1    1.4679706 +1    4.1735506 +1
 Co     7.27851981 +1    0.8738593 +1    2.2034190 +1
 Co     7.90964279 +1    1.1979338 +1   -0.3483773 +1
  F     3.35793497 +1    2.8129118 +1   -6.5479157 +1
  F    -0.24744493 +1    2.4011659 +1   -5.4094787 +1
  F     2.76203421 +1    0.1741335 +1   -4.8057675 +1
  F     0.07439420 +1    0.7822451 +1   -1.0757228 +1
 Co     1.82904929 +1    2.5478385 +1   -4.0261829 +1
 Co     2.89608247 +1    2.8319489 +1   -8.3358837 +1
  F     5.38367673 +1    4.8656844 +1   -2.5339122 +1
  F     3.09922302 +1    3.2149281 +1   -0.7524279 +1
  F     5.37665385 +1    2.2232532 +1   -1.7342860 +1
  F     4.34664944 +1    3.7098153 +1    0.9104176 +1
 Co     4.72532087 +1    4.0240172 +1   -0.9102171 +1
 Co     5.22320622 +1    2.8410008 +1   -6.0614412 +1
  F     6.63328087 +1    7.0334465 +1   -1.8256773 +1
  F     4.63987526 +1    5.8503289 +1   -0.2887507 +1
  F     6.42316611 +1    4.8317637 +1   -0.4838288 +1
  F     5.41512368 +1    5.5504467 +1    2.2657155 +1
 Co     6.33112786 +1    6.4145347 +1    0.5307763 +1
 Co     6.16877626 +1    6.2985541 +1   -3.5132463 +1
 Tv     5.14925277 +1    5.4567909 +1    5.8771067 +1 
 Tv    -1.97430515 +1    8.0695560 +1   -5.5070401 +1 
 Tv     8.37311952 +1   -1.9032327 +1   -5.5525772 +1