SUMMARY OF PM7 CALCULATION, Site No: 23746 MOPAC2016 (Version: 21.055M) Wed Feb 24 15:40:58 2021 No. of days remaining = 365 Empirical Formula: Nb12 Br36 K8 = 56 atoms MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667) GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF). SCF FIELD WAS ACHIEVED HEAT OF FORMATION = -1680.75858 KCAL/MOL = -7032.29391 KJ/MOL H.o.F. per unit cell = -420.18965 KCAL, for 4 unit cells, unit cell = Nb3 Br9 K2 TOTAL ENERGY = -9762.38697 EV ELECTRONIC ENERGY = -27126895.64403 EV CORE-CORE REPULSION = 27117133.25706 EV VOLUME OF UNIT CELL = 1645.382 CUBIC ANGSTROMS DENSITY = 4.344 GRAMS/CC A = 10.977 ANGSTROMS B = 17.269 ANGSTROMS C = 10.737 ANGSTROMS ALPHA = 90.190 DEGREES BETA = 126.060 DEGREES GAMMA = 89.845 DEGREES GRADIENT NORM = 47.99199 = 6.41320 PER ATOM NO. OF FILLED LEVELS = 160 IONIZATION POTENTIAL = 6.913150 EV HOMO LUMO ENERGIES (EV) = -6.913 -2.214 MOLECULAR WEIGHT = 4304.2072 Pressure required to constrain translation vectors Tv( 57) Pressure: 0.59 GPa Tv( 58) Pressure: 0.38 GPa Tv( 59) Pressure: -0.02 GPa SCF CALCULATIONS = 20 WALL-CLOCK TIME = 19 MINUTES AND 43.184 SECONDS COMPUTATION TIME = 19 MINUTES AND 20.398 SECONDS FINAL GEOMETRY OBTAINED MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF Potassium niobium bromide ((Nb6Br12)Br2 (KBr)4) (ICSD 49667) Nb 0.00907069 +1 0.01743407 +1 0.05717691 +1 Nb -2.63424672 +1 -0.63320805 +1 -3.30278260 +1 Nb 4.96690561 +1 -8.13581945 +1 3.30811658 +1 Nb 2.32347434 +1 -8.78614335 +1 -0.05527697 +1 Nb -0.11347901 +1 1.00471445 +1 -2.82864053 +1 Nb -2.51401563 +1 1.35921064 +1 -0.99129388 +1 Nb -2.51320441 +1 -1.62238939 +1 -0.41440788 +1 Nb -0.11285397 +1 -1.97203303 +1 -2.25169202 +1 Nb 4.84729930 +1 -7.14849502 +1 0.42032655 +1 Nb 2.44852018 +1 -6.79477050 +1 2.25804135 +1 Nb 2.44501933 +1 -9.77083330 +1 2.83398502 +1 Nb 4.84225805 +1 -10.12518397 +1 0.99709110 +1 Br -4.27730513 +1 0.13563925 +1 0.66787571 +1 Br 1.65935194 +1 -0.74970078 +1 -3.91094203 +1 Br 0.67611895 +1 -8.01643321 +1 3.91128216 +1 Br 6.61101311 +1 -8.90528192 +1 -0.65726074 +1 Br 3.81301831 +1 -9.77460981 +1 5.14140314 +1 Br 3.48516842 +1 -10.99865333 +1 -1.16926419 +1 Br 3.48557113 +1 -7.16120990 +1 -1.88657879 +1 Br 3.80715541 +1 -5.93043615 +1 4.41941678 +1 Br -1.15163036 +1 -1.60889232 +1 1.89025480 +1 Br -1.47838777 +1 -2.85096665 +1 -4.41149708 +1 Br -1.48581865 +1 1.00751777 +1 -5.13370278 +1 Br -1.15832471 +1 2.23446800 +1 1.17059708 +1 Br 6.72828123 +1 -10.15684725 +1 2.96102486 +1 Br 0.54786290 +1 -10.53122229 +1 1.01993333 +1 Br 0.56097887 +1 -6.77389400 +1 0.29730669 +1 Br 6.73709685 +1 -6.38172733 +1 2.23626674 +1 Br 1.77302275 +1 -1.99450010 +1 -0.28768534 +1 Br -4.40716866 +1 -2.38081460 +1 -2.22627780 +1 Br -4.40031784 +1 1.37941958 +1 -2.94811090 +1 Br 1.78533463 +1 1.76608065 +1 -1.01383639 +1 Br -1.31584495 +1 3.38114785 +1 -2.31433123 +1 Br -1.32062300 +1 -3.98700577 +1 -0.88239387 +1 Br 3.64994486 +1 -4.77821244 +1 0.89787357 +1 Br 3.63959002 +1 -12.15160521 +1 2.32483216 +1 Br -4.23050988 +1 -1.04300110 +1 -5.44435607 +1 Br 1.61975747 +1 0.43201306 +1 2.19371623 +1 Br 0.71192282 +1 -9.20071635 +1 -2.18978292 +1 Br 6.56637157 +1 -7.72880039 +1 5.44613530 +1 Br -4.10486612 +1 3.48108912 +1 -0.20815678 +1 Br -7.39630496 +1 3.95679699 +1 2.06876507 +1 Br -7.39587050 +1 -2.91242264 +1 3.39830062 +1 Br -4.10650026 +1 -3.29673970 +1 1.09866267 +1 Br 0.89804455 +1 -4.63976639 +1 3.03619170 +1 Br -2.39277428 +1 -4.23570676 +1 5.32316779 +1 Br -2.36942327 +1 5.92307338 +1 3.36198523 +1 Br 0.92212461 +1 5.48159362 +1 1.08975730 +1 K 0.66704160 +1 -10.16616173 +1 7.35176996 +1 K -2.15870105 +1 -10.91200865 +1 3.35838807 +1 K -2.14702718 +1 -5.57932315 +1 2.33795198 +1 K 0.68123949 +1 -4.74914576 +1 6.30515846 +1 K -4.35588906 +1 -1.95283868 +1 4.08289852 +1 K 3.05543125 +1 -2.17758607 +1 3.28705742 +1 K 3.05696312 +1 3.26431718 +1 2.23383242 +1 K -4.35498024 +1 3.35248236 +1 3.06464908 +1 Tv 8.81987170 +1 -1.22845838 +1 -6.41878245 +1 Tv 0.03981837 +1 16.95668077 +1 -3.27060466 +1 Tv -10.24526721 +1 -0.61986265 +1 -3.15089176 +1