1330 Molybdenum disulfide (MoS2) (ICSD 601647)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    12.29   3.16   3.16 120.00  90.00  90.00    106.33  4.999          127.8 calc'd using PM7
                                       PM7:    13.73   3.33   3.34 120.08  90.43  89.78    131.86  4.031          -44.1 calc'd using PM7 (ref:   -56.2)
                                       PM6:    12.38   2.46   2.00 128.59  89.00  91.98     47.47 11.197         -895.9 calc'd using PM6

                                  X-Ray                                             PM7                                            PM6
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/


  Optimized PM7 data set:
 MERS=(1,3,3) GNORM=4
 Molybdenum disulfide (MoS2) (ICSD 601647)
 h=-56.2 hr=crc
 Mo     0.28938406 +1   0.01916023 +1  -0.15260038 +1
 Mo    -5.54100712 +1  -4.01884800 +1   0.16628451 +1
  S    -7.65640927 +1  -2.28640474 +1   0.16011601 +1
  S    -0.71386846 +1  -2.10079546 +1   0.20646451 +1
  S     2.26507929 +1  -1.23989141 +1   0.21445301 +1
  S    -4.67681261 +1  -1.42247598 +1   0.16090919 +1
 Mo    -0.66891602 +1   3.31767231 +1  -1.50902749 +1
 Mo    -6.49564068 +1  -0.72060518 +1  -1.19008974 +1
  S    -8.47257493 +1   0.53724316 +1  -1.55365949 +1
  S    -1.52876348 +1   0.71644357 +1  -1.50638868 +1
  S     1.44909153 +1   1.58559250 +1  -1.50214880 +1
  S    -5.49283715 +1   1.39868472 +1  -1.54949892 +1
 Mo    -1.31115942 +1   5.54805573 +1  -2.86103549 +1
 Mo    -7.28928257 +1   2.03973300 +1  -3.50025355 +1
  S    -9.26679887 +1   3.30469581 +1  -3.15445861 +1
  S    -2.30852325 +1   3.42294438 +1  -3.21765489 +1
  S     0.66700279 +1   4.28494302 +1  -3.21161779 +1
  S    -6.29103543 +1   4.16495965 +1  -3.14749388 +1
 Mo     0.94234914 +1  -2.22550765 +1  -1.48717699 +1
 Mo    -4.88801343 +1  -6.26491508 +1  -1.16416565 +1
  S    -6.86357671 +1  -5.00494955 +1  -1.53600585 +1
  S     0.07818985 +1  -4.82337321 +1  -1.48799815 +1
  S     3.05561920 +1  -3.96189152 +1  -1.48164700 +1
  S    -3.88442610 +1  -4.14606000 +1  -1.52670605 +1
 Mo     0.29835319 +1   0.00508459 +1  -2.84134994 +1
 Mo    -5.67942767 +1  -3.50814002 +1  -3.48012087 +1
  S    -7.66040013 +1  -2.24622468 +1  -3.13477996 +1
  S    -0.70069417 +1  -2.11966251 +1  -3.19373947 +1
  S     2.27628620 +1  -1.25921286 +1  -3.19074473 +1
  S    -4.68243310 +1  -1.38357664 +1  -3.12711676 +1
 Mo    -0.49606966 +1   2.76113481 +1  -5.15722145 +1
 Mo    -6.32400917 +1  -1.27775172 +1  -4.83426169 +1
  S    -8.44187426 +1   0.45987785 +1  -4.83943734 +1
  S    -1.49862116 +1   0.64174915 +1  -4.79579430 +1
  S     1.48065104 +1   1.50381612 +1  -4.78853503 +1
  S    -5.46282651 +1   1.32186732 +1  -4.83324117 +1
 Mo     1.90262058 +1  -5.54326856 +1  -2.82146472 +1
 Mo    -4.07255354 +1  -9.05445815 +1  -3.46091985 +1
  S    -6.05195332 +1  -7.79243690 +1  -3.10940237 +1
  S     0.90550691 +1  -7.66852504 +1  -3.17409073 +1
  S     3.88316629 +1  -6.80578463 +1  -3.16597273 +1
  S    -3.07498940 +1  -6.92993137 +1  -3.10667754 +1
 Mo     1.10803245 +1  -2.78479702 +1  -5.13300333 +1
 Mo    -4.71848355 +1  -6.82446988 +1  -4.81275706 +1
  S    -6.83209780 +1  -5.08903360 +1  -4.81965202 +1
  S     0.10503457 +1  -4.90570607 +1  -4.77407552 +1
  S     3.08349191 +1  -4.04537140 +1  -4.76591711 +1
  S    -3.85487804 +1  -4.22651149 +1  -4.81445014 +1
 Mo     0.15762254 +1   0.51500695 +1  -6.48914441 +1
 Mo    -5.67068944 +1  -3.52221488 +1  -6.16839343 +1
  S    -7.64648480 +1  -2.26516924 +1  -6.53557698 +1
  S    -0.70778987 +1  -2.08159938 +1  -6.48630017 +1
  S     2.27348244 +1  -1.22134892 +1  -6.48163244 +1
  S    -4.66776210 +1  -1.40241934 +1  -6.52786952 +1
 Tv    13.16053373 +1   3.90509144 +1   0.08027425 +1 
 Tv    -2.38891508 +1   8.28891146 +1  -5.02343763 +1 
 Tv     2.42777463 +1  -8.34581838 +1  -4.95977180 +1 
 

  Optimized PM6 data set:
 PM6 MERS=(1,3,3) GNORM=4
 Molybdenum disulfide (MoS2) (ICSD 601647)
 h=-56.2 hr=crc
 Mo     0.19142710 +1  -0.77248456 +1  -1.45781078 +1
 Mo    -5.50580062 +1  -3.45393615 +1  -0.90092327 +1
  S    -7.45421391 +1  -2.85886627 +1  -1.33870740 +1
  S    -1.67628365 +1  -2.47246043 +1  -1.03455060 +1
  S     2.24464922 +1  -1.16730903 +1  -1.09586062 +1
  S    -4.02804603 +1  -1.87960560 +1  -1.25953982 +1
 Mo    -0.36793003 +1   1.30304930 +1  -2.60673493 +1
 Mo    -6.12786728 +1  -1.38116189 +1  -1.98342410 +1
  S    -8.08872530 +1  -0.79214872 +1  -2.44179145 +1
  S    -2.23846760 +1  -0.41891551 +1  -2.13485931 +1
  S     1.62118324 +1   0.63760810 +1  -2.07398402 +1
  S    -4.51334182 +1   0.26433415 +1  -2.47230846 +1
 Mo    -1.02481049 +1   3.38898858 +1  -3.73405662 +1
 Mo    -6.80054680 +1   0.64716295 +1  -3.12781715 +1
  S    -8.76924438 +1   1.16128698 +1  -3.68474490 +1
  S    -2.85554701 +1   1.67464090 +1  -3.20022521 +1
  S     0.95008143 +1   2.84705599 +1  -3.20965963 +1
  S    -5.19349684 +1   2.27361388 +1  -3.56888510 +1
 Mo     0.89774949 +1  -2.42230632 +1  -2.35458795 +1
 Mo    -4.87180190 +1  -5.14198576 +1  -1.74808200 +1
  S    -6.86584208 +1  -4.64940531 +1  -2.24905617 +1
  S    -0.70312605 +1  -4.04716717 +1  -1.76067921 +1
  S     2.84874373 +1  -2.97948768 +1  -1.84724598 +1
  S    -3.28658648 +1  -3.48814644 +1  -2.27191575 +1
 Mo     0.24984564 +1  -0.39240495 +1  -3.44320292 +1
 Mo    -5.62526366 +1  -3.10788551 +1  -2.86135843 +1
  S    -7.58334503 +1  -2.51444640 +1  -3.28196839 +1
  S    -1.29729760 +1  -2.00695417 +1  -2.96275471 +1
  S     2.20819038 +1  -0.98155699 +1  -3.03388954 +1
  S    -4.07161899 +1  -1.49563472 +1  -3.34844486 +1
 Mo    -0.50786886 +1   1.64664779 +1  -4.57145966 +1
 Mo    -6.26676972 +1  -1.08252649 +1  -3.94537442 +1
  S    -8.22070469 +1  -0.52453176 +1  -4.45406500 +1
  S    -2.08832761 +1  -0.01343402 +1  -4.03870469 +1
  S     1.49207999 +1   1.15145869 +1  -4.02552031 +1
  S    -4.67496129 +1   0.55192574 +1  -4.56069156 +1
 Mo     1.42694972 +1  -4.14902915 +1  -3.17432448 +1
 Mo    -4.35559705 +1  -6.88677848 +1  -2.55911064 +1
  S    -6.33082707 +1  -6.32347138 +1  -3.13357665 +1
  S    -0.17692342 +1  -5.77245980 +1  -2.73703632 +1
  S     3.39706123 +1  -4.66319722 +1  -2.58646045 +1
  S    -2.51920313 +1  -5.17575760 +1  -3.11574264 +1
 Mo     0.75724662 +1  -2.12071526 +1  -4.33660562 +1
 Mo    -4.99893620 +1  -4.80338275 +1  -3.70578317 +1
  S    -6.98922676 +1  -4.14724666 +1  -4.21632524 +1
  S    -0.86237263 +1  -3.76483837 +1  -3.84407373 +1
  S     2.71525617 +1  -2.71412730 +1  -3.89403735 +1
  S    -3.12447024 +1  -3.07863930 +1  -4.17287891 +1
 Mo     0.13695969 +1  -0.04135244 +1  -5.40464804 +1
 Mo    -5.56238590 +1  -2.73023309 +1  -4.83463674 +1
  S    -7.61786022 +1  -2.33921867 +1  -5.21827679 +1
  S    -1.34564713 +1  -1.61850237 +1  -5.05298331 +1
  S     2.07725650 +1  -0.63103898 +1  -5.01642644 +1
  S    -3.69951612 +1  -1.02594332 +1  -5.28225684 +1
 Tv    11.90301706 +1   3.41245228 +1  -0.06959124 +1 
 Tv    -2.07838987 +1   6.25756342 +1  -3.28015179 +1 
 Tv     1.58577641 +1  -5.20144491 +1  -2.52964960 +1