SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 22:26:42 2021
No. of days remaining = 365
Empirical Formula: O32 Pb8 Na48 = 88 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium plumbate (Na6PbO4) (ICSD 21059)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -3686.70241 KCAL/MOL = -15425.16286 KJ/MOL
H.o.F. per unit cell = -460.83780 KCAL, for 8 unit cells, unit cell = O4 Pb1 Na6
TOTAL ENERGY = -10621.72608 EV
ELECTRONIC ENERGY = -17033533.82901 EV
CORE-CORE REPULSION = 17022912.10293 EV
VOLUME OF UNIT CELL = 1313.112 CUBIC ANGSTROMS
DENSITY = 4.139 GRAMS/CC
A = 10.959 ANGSTROMS
B = 11.062 ANGSTROMS
C = 10.833 ANGSTROMS
ALPHA = 90.169 DEGREES
BETA = 89.143 DEGREES
GAMMA = 90.567 DEGREES
GRADIENT NORM = 4.39889 = 0.46892 PER ATOM
NO. OF FILLED LEVELS = 136
IONIZATION POTENTIAL = 8.956472 EV
HOMO LUMO ENERGIES (EV) = -8.956 -0.065
MOLECULAR WEIGHT = 3273.0898
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.02 GPa
Tv( 90) Pressure: -0.04 GPa
Tv( 91) Pressure: 0.03 GPa
SCF CALCULATIONS = 11
WALL-CLOCK TIME = 1 MINUTE AND 25.375 SECONDS
COMPUTATION TIME = 1 MINUTE AND 23.869 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Sodium plumbate (Na6PbO4) (ICSD 21059)
Pb 0.06529698 +1 -0.02511568 +1 0.08123631 +1
Pb -4.21851643 +1 0.21253237 +1 -0.02476114 +1
Pb -1.90775258 +1 -3.41292325 +1 -0.02060669 +1
Pb -1.87466280 +1 -0.95140558 +1 -3.11518634 +1
Pb -7.42100343 +1 4.46121391 +1 3.00025738 +1
Pb 3.49794142 +1 4.55349327 +1 2.98506543 +1
Pb 6.06418442 +1 1.02096589 +1 3.29121002 +1
Pb -1.83339900 +1 -1.37920996 +1 6.27503707 +1
O -0.95701028 +1 -1.63308781 +1 -1.03664266 +1
O 6.89176695 +1 2.57659743 +1 1.91517306 +1
O 5.69533677 +1 -0.88374008 +1 -0.54526537 +1
O 2.00497602 +1 1.24524039 +1 5.41976280 +1
O 1.60986499 +1 5.71596863 +1 -1.05284978 +1
O -1.96303502 +1 3.50877100 +1 2.38940926 +1
O 1.69010413 +1 1.14879670 +1 -3.71577179 +1
O 1.67520144 +1 -3.21005864 +1 2.19667613 +1
O 0.46739396 +1 0.20462401 +1 2.26301813 +1
O -4.49506356 +1 2.19043157 +1 -0.29964816 +1
O -0.38877256 +1 -4.70748058 +1 -0.38030676 +1
O -3.58531864 +1 -1.95591363 +1 -3.73413090 +1
O -0.38379721 +1 1.87954045 +1 -0.69610425 +1
O -4.36483168 +1 0.05583465 +1 1.98334217 +1
O -3.48946629 +1 -4.80470928 +1 -0.54683863 +1
O -0.37842454 +1 -1.89007211 +1 -4.09421420 +1
O 1.95862801 +1 -0.56100764 +1 -0.47117030 +1
O -5.96774562 +1 -0.57617876 +1 -0.66058856 +1
O -2.03008000 +1 -3.23691282 +1 2.05553738 +1
O -1.98229076 +1 0.79174601 +1 -4.39620000 +1
O -7.65084001 +1 -4.32040640 +1 -1.24428497 +1
O 3.24604726 +1 -2.30035806 +1 -3.69752907 +1
O -0.39019260 +1 4.14022432 +1 -3.68414370 +1
O 4.15384864 +1 2.45329586 +1 -1.04274671 +1
O -7.28045118 +1 -2.31456535 +1 -3.77253665 +1
O 3.73764695 +1 -4.30064325 +1 -1.27386273 +1
O 4.22760345 +1 0.46305775 +1 2.53080214 +1
O -0.31982112 +1 -2.09885847 +1 5.13256280 +1
O -5.55648085 +1 3.81775147 +1 2.63599907 +1
O 1.61072808 +1 3.85695904 +1 2.77954535 +1
O -2.24548882 +1 5.10882562 +1 -0.96043086 +1
O -1.82870647 +1 0.71671121 +1 5.92334066 +1
Na 2.06426796 +1 1.58912115 +1 -1.51206595 +1
Na -6.20913553 +1 -1.57784649 +1 1.42390433 +1
Na -4.19867852 +1 -4.32770861 +1 1.70445812 +1
Na 0.30065207 +1 0.08806830 +1 -5.17777603 +1
Na 2.34820665 +1 -1.10536117 +1 1.88450562 +1
Na -6.08289239 +1 1.39416246 +1 -1.94587968 +1
Na -0.00101610 +1 -4.71597256 +1 1.96076244 +1
Na -4.21794637 +1 0.33016081 +1 -4.66814820 +1
Na -0.09508597 +1 2.48153344 +1 1.73034751 +1
Na -3.85382765 +1 2.32588491 +1 2.10510368 +1
Na -1.84203060 +1 -6.12420849 +1 -1.76617269 +1
Na -1.93752739 +1 -3.22896953 +1 -5.08957549 +1
Na -5.13104922 +1 -3.19652421 +1 -5.10030022 +1
Na 1.63993348 +1 -5.35364789 +1 -1.19801839 +1
Na -4.25477074 +1 4.19890134 +1 -1.62355657 +1
Na 0.12304456 +1 0.11046117 +1 4.51251065 +1
Na -5.51857434 +1 -5.58259592 +1 -1.27637094 +1
Na 1.46126908 +1 -3.10477029 +1 -5.10945102 +1
Na 0.08426808 +1 4.09826213 +1 -1.23732809 +1
Na -4.16494789 +1 0.01791355 +1 5.16218155 +1
Na -8.03103259 +1 -1.98339084 +1 -1.48544021 +1
Na 3.96037320 +1 -1.90665860 +1 -1.52731870 +1
Na -2.18845733 +1 3.06190448 +1 -4.76091172 +1
Na -1.94460741 +1 -3.78263637 +1 4.29772617 +1
Na -3.64980980 +1 6.85180781 +1 -1.13553765 +1
Na 0.02597768 +1 1.74867056 +1 6.69579774 +1
Na 1.19744952 +1 -1.61725991 +1 6.98648035 +1
Na 2.16881996 +1 1.52133061 +1 3.06966028 +1
Na -3.17615839 +1 2.16882813 +1 6.97017114 +1
Na -0.58670975 +1 6.83931408 +1 -1.58834255 +1
Na 4.26054575 +1 2.87672997 +1 1.59471052 +1
Na 1.40637178 +1 5.62398656 +1 -3.30318512 +1
Na -0.46912901 +1 -4.03819458 +1 6.78139284 +1
Na 4.05705905 +1 0.49690983 +1 0.21729269 +1
Na 5.74290611 +1 -4.00102776 +1 -0.26406043 +1
Na 6.05028155 +1 -3.86550766 +1 -3.91351912 +1
Na -3.54181033 +1 -1.81486814 +1 2.98351885 +1
Na -0.35628945 +1 1.81672391 +1 -2.99165250 +1
Na 1.28264707 +1 -1.01539859 +1 -2.68203467 +1
Na -3.59400810 +1 -2.13961990 +1 -0.64644157 +1
Na -2.51628813 +1 0.64404750 +1 -1.72766692 +1
Na -0.24747547 +1 -1.97308725 +1 2.68315780 +1
Na -5.51639836 +1 -1.51027744 +1 -2.72744344 +1
Na 0.99310104 +1 -2.72660906 +1 -0.02569560 +1
Na -0.36071154 +1 -3.74480415 +1 -2.68847204 +1
Na -3.51049164 +1 -4.04273873 +1 -2.78393121 +1
Na -1.84030537 +1 -0.10602227 +1 1.19621838 +1
Na -2.25572602 +1 3.05008749 +1 -0.01950650 +1
Tv 7.71473810 +1 4.65006526 +1 -6.24242277 +1
Tv 7.77910151 +1 -4.58984506 +1 6.38699982 +1
Tv -0.00114062 +1 8.82238389 +1 6.28610869 +1