1293 Niobium (Nb) (ICSD 76416) bcc

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:     3.30   3.30   3.30  90.00  90.00  90.00     35.95  8.583          -76.1 calc'd using PM7
                                       PM7:     3.63   3.63   3.61  93.70  86.72  92.26     47.24  6.532           -5.4 calc'd using PM7 (ref:     0.0)
                                       PM6:     3.43   3.44   3.46  90.26  90.30  90.23     40.89  7.546           50.0 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=(3,3,3) GNORM=4
 Niobium (Nb) (ICSD 76416) bcc
 h=0 hr=element
 Nb    -0.76633849 +1   1.20944189 +1  -0.06355177 +1
 Nb    -3.22467988 +1  -0.68907107 +1  -0.14557812 +1
 Nb     1.63453694 +1   3.34832397 +1   0.03173203 +1
 Nb    -1.73340301 +1   4.10106582 +1  -0.02190698 +1
 Nb     4.09273654 +1   5.24890083 +1   0.10417847 +1
 Nb     0.67081884 +1   6.23942613 +1   0.07945121 +1
 Nb     1.93297388 +1  -2.06385401 +1  -2.70975985 +1
 Nb    -1.53807032 +1  -1.01198058 +1  -2.77144144 +1
 Nb     4.38281379 +1  -0.15477139 +1  -2.63160203 +1
 Nb     0.96063754 +1   0.82482788 +1  -2.66594904 +1
 Nb     5.78533841 +1   4.92986671 +1  -2.51663319 +1
 Nb     3.41308740 +1   2.73446304 +1  -2.58676815 +1
 Nb     3.42066163 +1  -2.72284816 +1  -5.34628139 +1
 Nb     0.07767441 +1  -2.01179981 +1  -5.36763526 +1
 Nb     5.87208573 +1  -0.80591812 +1  -5.26683731 +1
 Nb     2.45440040 +1   0.17929251 +1  -5.30097372 +1
 Nb     7.39777249 +1   3.92900711 +1  -5.11336862 +1
 Nb     4.90511832 +1   2.08265030 +1  -5.22221713 +1
 Nb     1.84640291 +1  -2.05725231 +1   2.53834512 +1
 Nb    -1.57250777 +1  -1.08208913 +1   2.50366172 +1
 Nb     3.37598501 +1   2.67688137 +1   2.68687898 +1
 Nb     0.88015487 +1   0.83653417 +1   2.58848660 +1
 Nb     5.74752731 +1   4.86769899 +1   2.74994043 +1
 Nb     2.40205440 +1   5.57097330 +1   2.73784280 +1
 Nb     3.57455526 +1  -2.43824352 +1  -0.05812598 +1
 Nb     0.20139151 +1  -1.68373672 +1  -0.11797835 +1
 Nb     6.03406542 +1  -0.53400759 +1   0.01208958 +1
 Nb     2.60379447 +1   0.45469550 +1  -0.01085033 +1
 Nb     7.52206033 +1   4.25156300 +1   0.13604172 +1
 Nb     5.06259192 +1   2.35641846 +1   0.05530849 +1
 Nb     6.31961748 +1  -5.93959683 +1  -2.72501089 +1
 Nb     2.90284619 +1  -4.95937324 +1  -2.76682798 +1
 Nb     7.72463540 +1  -0.85590299 +1  -2.61655445 +1
 Nb     5.35746837 +1  -3.04585449 +1  -2.67510699 +1
 Nb    10.22165659 +1   0.98038733 +1  -2.51533852 +1
 Nb     6.75691660 +1   2.03681404 +1  -2.57005370 +1
 Nb     3.69983996 +1  -2.10284185 +1   5.19434843 +1
 Nb     1.33082397 +1  -4.30054049 +1   5.12102621 +1
 Nb     6.19983594 +1  -0.26813309 +1   5.29343451 +1
 Nb     2.73362311 +1   0.78454144 +1   5.24032445 +1
 Nb     8.65102794 +1   1.64090784 +1   5.37461510 +1
 Nb     5.23069018 +1   2.62711711 +1   5.33926388 +1
 Nb     5.31210800 +1  -3.10593124 +1   2.59812880 +1
 Nb     2.81707300 +1  -4.94697722 +1   2.48845542 +1
 Nb     7.68356446 +1  -0.91692208 +1   2.65721373 +1
 Nb     4.34178705 +1  -0.21354939 +1   2.63986078 +1
 Nb    10.14031748 +1   0.99268036 +1   2.74022976 +1
 Nb     6.71298965 +1   1.97375786 +1   2.70374488 +1
 Nb     7.97677966 +1  -6.31750372 +1  -0.07584786 +1
 Nb     4.54410339 +1  -5.32997467 +1  -0.10749835 +1
 Nb     9.46335218 +1  -1.52921047 +1   0.03695457 +1
 Nb     7.00119951 +1  -3.42753689 +1  -0.02927403 +1
 Nb    11.86351817 +1   0.61212332 +1   0.14381869 +1
 Nb     8.49270134 +1   1.36352304 +1   0.08620293 +1
 Tv     6.34664321 +1   8.83191572 +1   0.30639969 +1 
 Tv     5.95528649 +1  -4.53392424 +1  -7.90302542 +1 
 Tv     6.20643088 +1  -3.97321689 +1   7.91843536 +1 
 

  Optimized PM6 data set:
PM6 MERS=(3,3,3) GNORM=4
 Niobium (Nb) (ICSD 76416) bcc

 Nb    -0.20852143 +1   0.00502542 +1   0.00257276 +1
 Nb    -3.02461807 +1   0.01673972 +1  -0.01244078 +1
 Nb     1.78485867 +1   2.80536928 +1  -0.02475735 +1
 Nb    -1.17609540 +1   2.81011182 +1  -0.01934128 +1
 Nb     3.78898878 +1   5.59630520 +1  -0.01486188 +1
 Nb     0.85703892 +1   5.65097191 +1  -0.02871805 +1
 Nb     1.82119240 +1  -1.37766331 +1  -2.42890941 +1
 Nb    -1.15479372 +1  -1.39962197 +1  -2.44802223 +1
 Nb     3.75813808 +1   1.41879170 +1  -2.48910994 +1
 Nb     0.80404746 +1   1.40955600 +1  -2.44361890 +1
 Nb     5.75227982 +1   4.17216493 +1  -2.49599018 +1
 Nb     2.77894922 +1   4.20546747 +1  -2.45767591 +1
 Nb     3.74661804 +1  -2.80825973 +1  -4.83814953 +1
 Nb     0.88157159 +1  -2.82127398 +1  -4.85861214 +1
 Nb     5.74311614 +1  -0.00070839 +1  -4.81080994 +1
 Nb     2.80242092 +1   0.02972752 +1  -4.80689700 +1
 Nb     7.73720150 +1   2.76871454 +1  -4.90601170 +1
 Nb     4.75536638 +1   2.79980323 +1  -4.78944051 +1
 Nb     1.80323068 +1  -1.38197458 +1   2.49013354 +1
 Nb    -1.21649931 +1  -1.38497358 +1   2.44374078 +1
 Nb     3.78666252 +1   1.38810393 +1   2.48987034 +1
 Nb     0.80759922 +1   1.38778695 +1   2.41825489 +1
 Nb     5.72692169 +1   4.14874664 +1   2.45543330 +1
 Nb     2.82871756 +1   4.17009530 +1   2.41457091 +1
 Nb     3.75343101 +1  -2.81878742 +1  -0.00501212 +1
 Nb     0.87917009 +1  -2.77474691 +1   0.01122872 +1
 Nb     5.77135844 +1  -0.01193719 +1   0.02718184 +1
 Nb     2.82699534 +1   0.01091452 +1  -0.00558539 +1
 Nb     7.70657550 +1   2.76747285 +1  -0.01764397 +1
 Nb     4.80598920 +1   2.76306986 +1  -0.00609049 +1
 Nb     5.73582219 +1  -4.18868691 +1  -2.42374576 +1
 Nb     2.84830981 +1  -4.15050877 +1  -2.37432126 +1
 Nb     7.71874931 +1  -1.43465396 +1  -2.42341591 +1
 Nb     4.81124043 +1  -1.38359104 +1  -2.42859512 +1
 Nb     9.64067700 +1   1.38141573 +1  -2.44980666 +1
 Nb     6.79363627 +1   1.40355168 +1  -2.40473608 +1
 Nb     3.81071104 +1  -2.82970660 +1   4.89560788 +1
 Nb     0.89083457 +1  -2.76680729 +1   4.78308968 +1
 Nb     5.79157955 +1   0.00050240 +1   4.81403000 +1
 Nb     2.80783915 +1   0.00847702 +1   4.78351836 +1
 Nb     7.78559876 +1   2.77327356 +1   4.90324375 +1
 Nb     4.78748147 +1   2.77688639 +1   4.77050991 +1
 Nb     5.77505689 +1  -4.26788060 +1   2.45257108 +1
 Nb     2.82279727 +1  -4.24411696 +1   2.42965443 +1
 Nb     7.74368739 +1  -1.41631696 +1   2.45828746 +1
 Nb     4.79468164 +1  -1.41581502 +1   2.46554247 +1
 Nb     9.69166036 +1   1.35448698 +1   2.43521626 +1
 Nb     6.75544440 +1   1.34906888 +1   2.47049609 +1
 Nb     7.76277415 +1  -5.64833087 +1   0.01290803 +1
 Nb     4.79344882 +1  -5.57069052 +1   0.00866554 +1
 Nb     9.73247375 +1  -2.84525425 +1   0.01824107 +1
 Nb     6.76346744 +1  -2.81393921 +1   0.01193403 +1
 Nb    11.70060772 +1  -0.02761465 +1   0.01824971 +1
 Nb     8.72034036 +1  -0.02329684 +1   0.01790544 +1
 Tv     5.93370710 +1   8.41870078 +1  -0.01917647 +1 
 Tv     5.92908396 +1  -4.24534293 +1  -7.32071079 +1 
 Tv     5.95651609 +1  -4.24839961 +1   7.35364522 +1