SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:18:45 2021
No. of days remaining = 365
Empirical Formula: O36 Sr12 Si12 = 60 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium metasilicate (SrSiO3) (ICSD 59308)
h=-390.5 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -4671.97009 KCAL/MOL = -19547.52284 KJ/MOL
H.o.F. per unit cell = -389.33084 KCAL, for 12 unit cells, unit cell = O3 Sr1 Si1
TOTAL ENERGY = -12187.53748 EV
ELECTRONIC ENERGY = -33668055.09113 EV
CORE-CORE REPULSION = 33655867.55365 EV
VOLUME OF UNIT CELL = 773.983 CUBIC ANGSTROMS
DENSITY = 4.215 GRAMS/CC
A = 10.029 ANGSTROMS
B = 6.843 ANGSTROMS
C = 12.028 ANGSTROMS
ALPHA = 89.537 DEGREES
BETA = 110.350 DEGREES
GAMMA = 90.273 DEGREES
GRADIENT NORM = 4.52389 = 0.58403 PER ATOM
NO. OF FILLED LEVELS = 144
IONIZATION POTENTIAL = 6.108330 EV
HOMO LUMO ENERGIES (EV) = -6.108 3.190
MOLECULAR WEIGHT = 1964.4444
Pressure required to constrain translation vectors
Tv( 61) Pressure: 0.16 GPa
Tv( 62) Pressure: 0.06 GPa
Tv( 63) Pressure: -0.00 GPa
SCF CALCULATIONS = 21
WALL-CLOCK TIME = 9 MINUTES AND 21.305 SECONDS
COMPUTATION TIME = 9 MINUTES AND 8.152 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium metasilicate (SrSiO3) (ICSD 59308)
h=-390.5 hr=crc
Sr 0.17094675 +1 -0.15852734 +1 0.35792942 +1
Sr 1.30299638 +1 -3.55972262 +1 -2.90278651 +1
Sr -2.17521554 +1 -2.78479589 +1 1.57127081 +1
Sr -3.31285802 +1 0.61085518 +1 4.83552539 +1
Sr -5.22749073 +1 0.42964212 +1 -3.79012261 +1
Sr -4.06887090 +1 -2.90899971 +1 -7.07490711 +1
Sr 3.21956400 +1 -3.37816208 +1 5.71960014 +1
Sr 2.05856142 +1 -0.04226923 +1 9.00459065 +1
Sr -1.76025607 +1 3.19927482 +1 3.06454186 +1
Sr 7.24685176 +1 2.44058876 +1 2.38888140 +1
Sr -0.24726814 +1 -6.15053644 +1 -1.13102534 +1
Sr -9.25522358 +1 -5.38704266 +1 -0.45886652 +1
Si 2.21798256 +1 -5.01103207 +1 2.83250836 +1
Si -0.69435159 +1 -5.77854836 +1 2.12953513 +1
Si -4.22695531 +1 2.05890615 +1 -0.90203493 +1
Si -1.31506336 +1 2.82930013 +1 -0.20257726 +1
Si -3.22500945 +1 -4.40524334 +1 -1.33865185 +1
Si -6.13305455 +1 -5.15201799 +1 -2.04187738 +1
Si 1.21786244 +1 1.45755856 +1 3.26988823 +1
Si 4.12511875 +1 2.20312671 +1 3.97302224 +1
Si 0.75173847 +1 -3.59398289 +1 0.52642976 +1
Si -2.76053534 +1 0.64794477 +1 1.40613270 +1
Si -4.66284030 +1 -2.98261376 +1 -3.64167225 +1
Si 2.65352670 +1 0.03335691 +1 5.57223621 +1
O -3.67438095 +1 3.90028081 +1 2.69896296 +1
O -1.84684684 +1 -5.54441084 +1 3.05580064 +1
O 1.67393716 +1 -6.84114519 +1 -0.77347562 +1
O -0.15559967 +1 2.59230776 +1 -1.12059919 +1
O -2.19983367 +1 -5.49527628 +1 -1.47274356 +1
O -7.38121972 +1 -4.98630329 +1 -1.24124891 +1
O 0.19557090 +1 2.54962917 +1 3.40162556 +1
O 5.37498084 +1 2.03451056 +1 3.17440694 +1
O 2.15300934 +1 -3.99676587 +1 4.02597516 +1
O -0.58639741 +1 -7.08704215 +1 1.26553465 +1
O -4.17536780 +1 1.03150664 +1 -2.08376854 +1
O -1.42998649 +1 4.14125530 +1 0.65251390 +1
O -3.13504770 +1 -3.33749989 +1 -0.20890208 +1
O -5.90905346 +1 -6.47120867 +1 -2.87516477 +1
O 1.12680096 +1 0.38834144 +1 2.14283548 +1
O 3.90137581 +1 3.52217954 +1 4.80581293 +1
O -3.34684512 +1 -3.62351860 +1 -2.82525098 +1
O -5.98968709 +1 -3.80274781 +1 -3.03307470 +1
O 1.33756410 +1 0.67687724 +1 4.75683097 +1
O 3.98026572 +1 0.85320111 +1 4.96386237 +1
O 2.08544409 +1 -4.17489879 +1 1.36697867 +1
O -0.55613169 +1 -4.42343940 +1 1.15497644 +1
O -4.09502565 +1 1.23276457 +1 0.56925068 +1
O -1.45308538 +1 1.47730736 +1 0.77696066 +1
O -4.87096238 +1 -1.52773264 +1 -3.22729957 +1
O -4.45637932 +1 -3.43277995 +1 -5.09537403 +1
O 2.85812398 +1 -1.42186070 +1 5.15544435 +1
O 2.44832590 +1 0.48227576 +1 7.02699830 +1
O 0.51118002 +1 -2.13598700 +1 0.92666307 +1
O 0.95192527 +1 -4.05596099 +1 -0.92262427 +1
O -2.52392257 +1 -0.80990271 +1 1.00489935 +1
O -2.95659177 +1 1.11002492 +1 2.85625688 +1
O 0.74077441 +1 -5.76550094 +1 2.97882176 +1
O -2.74316251 +1 2.79832501 +1 -1.06522402 +1
O -4.77582678 +1 -5.00916144 +1 -1.07591305 +1
O 2.76854646 +1 2.06015080 +1 3.00623746 +1
Tv -7.10253821 +1 5.09784944 +1 4.91489893 +1
Tv 0.05874140 +1 4.75862065 +1 -4.91743825 +1
Tv 10.92447349 +1 3.61921925 +1 3.49759700 +1