SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 14:53:32 2021
No. of days remaining = 365
Empirical Formula: K8 Bi8 F48 = 64 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2905.65264 KCAL/MOL = -12157.25064 KJ/MOL
H.o.F. per unit cell = -363.20658 KCAL, for 8 unit cells, unit cell = K1 Bi1 F6
TOTAL ENERGY = -23385.91246 EV
ELECTRONIC ENERGY = -61775557.25158 EV
CORE-CORE REPULSION = 61752171.33912 EV
VOLUME OF UNIT CELL = 805.129 CUBIC ANGSTROMS
DENSITY = 5.974 GRAMS/CC
A = 9.330 ANGSTROMS
B = 9.329 ANGSTROMS
C = 9.320 ANGSTROMS
ALPHA = 93.977 DEGREES
BETA = 93.881 DEGREES
GAMMA = 94.012 DEGREES
GRADIENT NORM = 3.94276 = 0.49285 PER ATOM
NO. OF FILLED LEVELS = 192
IONIZATION POTENTIAL = 4.947253 EV
HOMO LUMO ENERGIES (EV) = -4.947 5.862
MOLECULAR WEIGHT = 2896.5528
Pressure required to constrain translation vectors
Tv( 65) Pressure: 0.02 GPa
Tv( 66) Pressure: -0.02 GPa
Tv( 67) Pressure: 0.01 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 3 MINUTES AND 33.246 SECONDS
COMPUTATION TIME = 3 MINUTES AND 29.500 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Potassium hexafluorobismuthate (KBiF6) (ICSD 25024)
K -0.67544765 +1 -0.66635391 +1 -0.67471652 +1
K -5.18320334 +1 -0.67462003 +1 -0.00751383 +1
K -0.00810748 +1 -5.17636549 +1 -0.68341795 +1
K -0.67837413 +1 -0.00451093 +1 -5.17971240 +1
K -4.36091236 +1 -4.35251109 +1 -4.34432177 +1
K 0.32787711 +1 -4.47170098 +1 -4.85991638 +1
K -4.86777258 +1 0.33282940 +1 -4.47132712 +1
K -4.47465784 +1 -4.85480496 +1 0.33252043 +1
Bi -2.67418654 +1 -2.66782902 +1 -2.67293090 +1
Bi -2.52107642 +1 2.34255066 +1 -2.81870057 +1
Bi -2.81540612 +1 -2.50635860 +1 2.34018812 +1
Bi 2.33360918 +1 -2.80943067 +1 -2.51827640 +1
Bi 2.39850112 +1 2.40519602 +1 2.39117858 +1
Bi 2.29890915 +1 -2.71473780 +1 2.30933989 +1
Bi 2.30688115 +1 2.30398298 +1 -2.72289302 +1
Bi -2.71607701 +1 2.32418915 +1 2.29500835 +1
F 3.98188234 +1 2.02634761 +1 3.30306709 +1
F 0.93172185 +1 -2.52699073 +1 4.00338865 +1
F 3.40448811 +1 3.13960316 +1 -2.73126879 +1
F -3.87190632 +1 2.31677468 +1 1.52198628 +1
F 2.00762229 +1 3.31735588 +1 3.97308825 +1
F 3.13536201 +1 -2.71714668 +1 3.40593026 +1
F 2.29738609 +1 1.52370803 +1 -3.87379139 +1
F -2.53916207 +1 4.01697808 +1 0.92510760 +1
F 3.30730483 +1 3.98873824 +1 2.00725296 +1
F 1.52335895 +1 -3.86894864 +1 2.30328797 +1
F 4.00258081 +1 0.93535243 +1 -2.54159572 +1
F -2.71871547 +1 3.42150596 +1 3.13042333 +1
F 1.27184742 +1 2.99156010 +1 1.90212639 +1
F 3.06907517 +1 -2.96102527 +1 1.18965898 +1
F 2.02163550 +1 1.44074881 +1 -1.70956971 +1
F -0.89639568 +1 1.96546473 +1 3.45045563 +1
F 2.99169106 +1 1.91852365 +1 1.26663227 +1
F 1.43089501 +1 -1.70598055 +1 2.02022998 +1
F 1.95026100 +1 3.46953886 +1 -0.90826398 +1
F -2.96154109 +1 1.20543990 +1 3.06727857 +1
F 1.91513803 +1 1.27798374 +1 2.98225062 +1
F 3.45713357 +1 -0.89649173 +1 1.94785396 +1
F 1.18699929 +1 3.07414961 +1 -2.96904047 +1
F -1.70925824 +1 2.03501272 +1 1.42531878 +1
F -1.08412788 +1 -3.00398376 +1 -1.57968551 +1
F -2.94087399 +1 2.97492091 +1 -1.66176342 +1
F -1.30850460 +1 -1.07831851 +1 1.72719141 +1
F 1.02907672 +1 -2.63081046 +1 -2.89476449 +1
F -3.01214970 +1 -1.57386114 +1 -1.08315248 +1
F -1.09040392 +1 1.73417569 +1 -1.31134258 +1
F -2.63936262 +1 -2.89180147 +1 1.03776581 +1
F 2.96789042 +1 -1.65428854 +1 -2.94064821 +1
F -1.58006791 +1 -1.07998023 +1 -3.01035893 +1
F -2.90086812 +1 1.03879975 +1 -2.64018707 +1
F -1.65856326 +1 -2.92534613 +1 2.97251859 +1
F 1.72551790 +1 -1.29873818 +1 -1.09043784 +1
F -3.78954665 +1 -2.02705138 +1 -3.11437254 +1
F -1.31651249 +1 2.21328240 +1 -3.47056060 +1
F -3.77507613 +1 -3.42128146 +1 2.77510737 +1
F 4.24733986 +1 -3.02700778 +1 -1.77161014 +1
F -2.03504714 +1 -3.11049605 +1 -3.78844977 +1
F -3.43818207 +1 2.77293648 +1 -3.77766671 +1
F -3.02628313 +1 -1.74586211 +1 4.24683338 +1
F 2.20462649 +1 -3.45830126 +1 -1.31218423 +1
F -3.11531976 +1 -3.78167663 +1 -2.02889772 +1
F -1.77335131 +1 4.25534982 +1 -3.03152462 +1
F -3.46805960 +1 -1.30300124 +1 2.20366557 +1
F 2.76035910 +1 -3.77135573 +1 -3.43451578 +1
Tv -0.57747876 +1 9.31215890 +1 -0.07679262 +1
Tv 9.31029248 +1 -0.08133160 +1 -0.58157763 +1
Tv -0.07149462 +1 -0.55979415 +1 9.30278493 +1