SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.055M)
Wed Feb 24 23:30:52 2021
No. of days remaining = 365
Empirical Formula: O56 Sr16 P16 = 88 atoms
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium phosphate (Sr2P2O7) (ICSD 31004)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -6383.00700 KCAL/MOL = -26706.50127 KJ/MOL
H.o.F. per unit cell = -797.87587 KCAL, for 8 unit cells, unit cell = O7 Sr2 P2
TOTAL ENERGY = -19789.03808 EV
ELECTRONIC ENERGY = -63150765.71122 EV
CORE-CORE REPULSION = 63130976.67314 EV
VOLUME OF UNIT CELL = 560.420 CUBIC ANGSTROMS
DENSITY = 4.139 GRAMS/CC
A = 14.792 ANGSTROMS
B = 4.812 ANGSTROMS
C = 7.876 ANGSTROMS
ALPHA = 90.583 DEGREES
BETA = 89.803 DEGREES
GAMMA = 88.725 DEGREES
VOLUME OF CLUSTER = 1120.84002 ANGSTROMS**3 = 674.985 CM**3/MOLE
GRADIENT NORM = 4.85056 = 0.51707 PER ATOM
NO. OF FILLED LEVELS = 224
IONIZATION POTENTIAL = 4.929856 EV
HOMO LUMO ENERGIES (EV) = -4.930 2.343
MOLECULAR WEIGHT = 2793.4666
Pressure required to constrain translation vectors
Tv( 89) Pressure: 0.02 GPa
Tv( 90) Pressure: 0.05 GPa
Tv( 91) Pressure: -0.02 GPa
SCF CALCULATIONS = 20
WALL-CLOCK TIME = 12 MINUTES AND 7.141 SECONDS
COMPUTATION TIME = 11 MINUTES AND 55.397 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,2,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Strontium phosphate (Sr2P2O7) (ICSD 31004)
Sr 0.34999464 +1 -0.56767612 +1 -0.63724530 +1
Sr 6.42482026 +1 0.22007258 +1 -0.37346357 +1
Sr 2.43170716 +1 -2.82492694 +1 -6.09191550 +1
Sr 6.23615766 +1 1.76120458 +1 4.17561570 +1
Sr -2.09783094 +1 -2.84146795 +1 -2.68149628 +1
Sr -0.44199974 +1 -5.53564126 +1 -4.95209209 +1
Sr 5.43765083 +1 -0.52735727 +1 -3.91927501 +1
Sr 3.44656675 +1 -0.88285999 +1 2.17866610 +1
P 1.52694430 +1 1.64340274 +1 1.32798007 +1
P 3.57349511 +1 -0.75737869 +1 -1.20839856 +1
P 5.41889968 +1 4.32293944 +1 6.00674265 +1
P -0.86765933 +1 -5.79287107 +1 -1.68578615 +1
P 4.58649398 +1 2.10736761 +1 1.54953112 +1
P 3.46697456 +1 -3.21791397 +1 -3.04121008 +1
P 8.27839525 +1 2.73334413 +1 -0.94138260 +1
P -0.75303523 +1 -3.43872617 +1 0.29777911 +1
O 2.37164010 +1 0.13027811 +1 -1.14232777 +1
O 0.70147488 +1 2.18765737 +1 2.46091818 +1
O 0.30403226 +1 -6.74173635 +1 -1.70797552 +1
O 6.29053595 +1 3.84637779 +1 4.86941527 +1
O 3.01444952 +1 2.21982952 +1 1.24833397 +1
O 3.17374071 +1 -2.12105278 +1 -1.90363044 +1
O 9.81760001 +1 2.70855332 +1 -0.48574177 +1
O -0.84748873 +1 -4.89464375 +1 -0.36463443 +1
O -4.85560104 +1 -4.98907388 +1 -4.88078143 +1
O 2.24725759 +1 -4.09069348 +1 -2.97760667 +1
O 7.82600837 +1 1.42135394 +1 -1.49457832 +1
O 0.54233195 +1 -3.26959217 +1 1.02599188 +1
O -1.01818767 +1 -4.89718170 +1 -2.89947457 +1
O 1.92215777 +1 -5.66372750 +1 -6.42556285 +1
O 4.77743922 +1 -0.08787353 +1 -1.87224499 +1
O 1.56113555 +1 0.13022595 +1 1.30968997 +1
O 4.11443883 +1 -1.30231773 +1 0.12399253 +1
O 1.14808738 +1 2.15545476 +1 -0.06935671 +1
O -1.88352814 +1 -3.21133729 +1 -4.85813714 +1
O 1.51005843 +1 -6.66428714 +1 -4.08470327 +1
O -0.91661238 +1 -2.39072702 +1 -0.78170952 +1
O 7.75779331 +1 3.02577940 +1 0.46095227 +1
O 3.72195142 +1 -2.49227703 +1 -4.33666353 +1
O 4.83823205 +1 0.94325184 +1 2.48275328 +1
O 4.70257507 +1 -3.92916065 +1 -2.50132838 +1
O 5.05475166 +1 -1.29031281 +1 3.86896225 +1
O -0.93773554 +1 -0.79265648 +1 -2.44335486 +1
O 7.69371935 +1 1.36893872 +1 2.56219234 +1
Sr 0.76818007 +1 2.85474037 +1 -4.12495019 +1
Sr 6.81286922 +1 3.62082664 +1 -3.68811971 +1
Sr 2.44759317 +1 0.23875525 +1 -9.37694647 +1
Sr 6.31797731 +1 4.64945115 +1 0.76945979 +1
Sr -2.55861104 +1 0.35039372 +1 -6.34353924 +1
Sr -0.35382766 +1 -2.72555446 +1 -8.90744278 +1
Sr 5.08850855 +1 2.89127898 +1 -7.34763784 +1
Sr 3.17080438 +1 2.60157622 +1 -1.20949346 +1
P 1.76372807 +1 5.34637652 +1 -2.41036123 +1
P 3.95079210 +1 2.26108884 +1 -4.31597196 +1
P 5.50319670 +1 7.19813268 +1 2.59441528 +1
P -0.76254550 +1 -2.46276276 +1 -5.60788474 +1
P 4.77903505 +1 5.48125999 +1 -1.99093117 +1
P 3.74356953 +1 0.05009139 +1 -6.48558485 +1
P 8.28424105 +1 6.25016356 +1 -4.92568309 +1
P -0.61614413 +1 -0.03803111 +1 -3.71878506 +1
O 2.75777505 +1 2.43791816 +1 -3.40115258 +1
O 0.88318778 +1 6.55132263 +1 -2.19285898 +1
O 0.42799863 +1 -3.40232756 +1 -5.54209796 +1
O 6.11212677 +1 6.67400858 +1 1.31966605 +1
O 3.23234431 +1 5.90573012 +1 -2.16220530 +1
O 3.87563148 +1 0.86737563 +1 -5.09866735 +1
O 9.83322492 +1 6.67338850 +1 -5.09132969 +1
O -0.36300370 +1 -1.14651592 +1 -4.83993209 +1
O -4.57254680 +1 -1.59194160 +1 -8.60114686 +1
O 2.46773568 +1 -0.71548698 +1 -6.62543289 +1
O 7.78083021 +1 5.57914965 +1 -6.15562111 +1
O 0.64588470 +1 0.75235854 +1 -3.64473123 +1
O -1.20417472 +1 -2.00346953 +1 -6.96536083 +1
O 1.42913694 +1 -2.68375656 +1 -10.34669527 +1
O 4.10178325 +1 3.34248601 +1 -5.37262442 +1
O 1.53307225 +1 4.15605649 +1 -1.48774095 +1
O 5.20677801 +1 2.01873797 +1 -3.50528439 +1
O 1.71680269 +1 4.86069332 +1 -3.85710912 +1
O -2.03562702 +1 -0.25002235 +1 -8.59287559 +1
O 1.40068984 +1 -3.73788328 +1 -7.94080583 +1
O -1.83976795 +1 0.71010117 +1 -4.23470313 +1
O 8.15959398 +1 5.39246216 +1 -3.68116524 +1
O 3.93749318 +1 0.98314457 +1 -7.66352743 +1
O 4.87925625 +1 4.38399871 +1 -0.95488168 +1
O 4.93536222 +1 -0.84624801 +1 -6.12846768 +1
O 4.99132762 +1 1.88810054 +1 0.09089124 +1
O -1.88092310 +1 2.71044152 +1 -6.09587031 +1
O 8.08200731 +1 3.88388287 +1 -1.90541151 +1
Tv 9.99218539 +1 8.37643254 +1 6.98439049 +1
Tv 0.10668921 +1 6.30978280 +1 -7.26653307 +1
Tv 5.82525351 +1 -4.09550657 +1 -3.36468154 +1