SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 00:31:19 2021
No. of days remaining = 363
Empirical Formula: O32 Si8 Fe16 = 56 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
h=-353.7 hr=crc
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2931.24708 KCAL/MOL = -12264.33780 KJ/MOL
H.o.F. per unit cell = -366.40589 KCAL, for 8 unit cells, unit cell = O4 Si1 Fe2
TOTAL ENERGY = -16715.70442 EV
ELECTRONIC ENERGY = -52545630.91181 EV
CORE-CORE REPULSION = 52528915.20739 EV
VOLUME OF UNIT CELL = 550.288 CUBIC ANGSTROMS
DENSITY = 4.919 GRAMS/CC
A = 8.155 ANGSTROMS
B = 8.172 ANGSTROMS
C = 8.267 ANGSTROMS
ALPHA = 87.785 DEGREES
BETA = 88.591 DEGREES
GAMMA = 91.069 DEGREES
GRADIENT NORM = 4.41950 = 0.59058 PER ATOM
NO. OF FILLED LEVELS = 176
IONIZATION POTENTIAL = 7.810347 EV
HOMO LUMO ENERGIES (EV) = -7.810 -2.684
MOLECULAR WEIGHT = 1630.2168
Pressure required to constrain translation vectors
Tv( 57) Pressure: 0.09 GPa
Tv( 58) Pressure: 0.10 GPa
Tv( 59) Pressure: 0.03 GPa
SCF CALCULATIONS = 13
WALL-CLOCK TIME = 14 MINUTES AND 30.787 SECONDS
COMPUTATION TIME = 14 MINUTES AND 25.865 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Iron(ii) orthosilicate (Fe2SiO4) (ICSD 41003)
h=-353.7 hr=crc
Si 0.21089007 +1 -0.00478819 +1 -0.01765401 +1
Si 1.19641978 +1 -6.55039205 +1 -0.26165835 +1
Si 4.73991764 +1 3.15212990 +1 0.18166573 +1
Si 5.74829481 +1 -3.51032097 +1 -0.04479259 +1
Si 4.82150313 +1 -1.82546116 +1 2.67120127 +1
Si 0.96044940 +1 -1.60824163 +1 2.67727898 +1
Si 5.21823930 +1 -1.57925325 +1 -2.65240647 +1
Si 0.89870814 +1 -1.57503351 +1 -2.76322708 +1
Fe 5.50122513 +1 0.01253225 +1 -0.01017719 +1
Fe -1.72774834 +1 -4.93323571 +1 1.22111684 +1
Fe -1.86197724 +1 1.91361134 +1 -4.73813273 +1
Fe -1.75892490 +1 3.26278790 +1 4.30781367 +1
Fe 0.47101568 +1 -3.37482360 +1 -0.16912352 +1
Fe 3.00668515 +1 -1.78373935 +1 0.25173350 +1
Fe -1.97264743 +1 1.87338389 +1 1.14647422 +1
Fe -1.99322556 +1 2.82161819 +1 -1.82568909 +1
Fe 0.53251428 +1 1.71993302 +1 -2.91500731 +1
Fe -2.02531297 +1 0.14612054 +1 3.60676636 +1
Fe 2.99174629 +1 0.56646150 +1 -1.66511850 +1
Fe -1.83427410 +1 -1.82883511 +1 1.12793937 +1
Fe 0.38953498 +1 1.61463349 +1 2.95367536 +1
Fe -1.76107486 +1 -0.08041878 +1 -2.26626076 +1
Fe -2.13421613 +1 -3.17062113 +1 -1.54409557 +1
Fe 2.95571206 +1 1.00462116 +1 1.41818795 +1
O 1.86087040 +1 -0.03998111 +1 -0.02535023 +1
O -0.39602906 +1 -1.51044586 +1 -0.20232198 +1
O -0.34595242 +1 0.87694189 +1 -1.26808315 +1
O -0.43190890 +1 0.62238664 +1 1.34426072 +1
O -0.46289923 +1 -6.53992289 +1 -0.21140269 +1
O 6.21223752 +1 -1.94489158 +1 -0.14374946 +1
O 1.64702734 +1 -2.19524819 +1 4.10078827 +1
O 1.43382778 +1 -2.31510240 +1 -4.13331266 +1
O -3.10766039 +1 -3.25346631 +1 0.14564261 +1
O 4.26744996 +1 1.63185740 +1 -0.10789009 +1
O -0.57116226 +1 0.88330732 +1 4.70150163 +1
O -0.45849536 +1 0.58910469 +1 -4.31290196 +1
O 4.09639916 +1 -3.50183768 +1 -0.18991049 +1
O 1.66243081 +1 -5.01577303 +1 -0.56592219 +1
O 1.60751103 +1 -2.35002047 +1 -1.52710482 +1
O 1.46448321 +1 -2.41800586 +1 1.40158636 +1
O -3.14767228 +1 1.62705341 +1 -3.09127408 +1
O -0.82605347 +1 3.27650939 +1 2.57749444 +1
O 4.31742995 +1 -0.82160415 +1 1.48642629 +1
O -0.54641754 +1 -4.58261220 +1 -1.81833486 +1
O 4.19508877 +1 1.80854879 +1 -2.85816141 +1
O 1.47740807 +1 -0.07012507 +1 -2.89088984 +1
O -3.29718793 +1 -0.45622986 +1 1.37288748 +1
O 1.46148905 +1 2.35927488 +1 -1.18958046 +1
O -2.92365194 +1 2.00281529 +1 3.32697498 +1
O -0.26851286 +1 3.54191362 +1 -2.69547247 +1
O -0.01629544 +1 -4.29979897 +1 1.58567686 +1
O 4.37803459 +1 -0.91428910 +1 -1.44215781 +1
O 3.93232496 +1 1.28380418 +1 3.26612533 +1
O 1.57521391 +1 -0.05293879 +1 2.69091705 +1
O 1.41564157 +1 2.43004767 +1 1.43348397 +1
O -3.23423468 +1 -0.96194692 +1 -1.26106257 +1
Tv 4.64035462 +1 3.06944587 +1 5.96254629 +1
Tv 4.82863199 +1 3.33867643 +1 -5.68520978 +1
Tv 4.94015946 +1 -6.62708444 +1 -0.15517399 +1