SUMMARY OF PM7 CALCULATION, Site No: 23746
MOPAC2016 (Version: 21.053M)
Wed Feb 24 04:34:42 2021
No. of days remaining = 363
Empirical Formula: Li8 Nb24 Cl64 = 96 atoms
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
GEOMETRY OPTIMISED USING EIGENVECTOR FOLLOWING (EF).
SCF FIELD WAS ACHIEVED
HEAT OF FORMATION = -2911.40724 KCAL/MOL = -12181.32790 KJ/MOL
H.o.F. per unit cell = -363.92591 KCAL, for 8 unit cells, unit cell = Li1 Nb3 Cl8
TOTAL ENERGY = -20503.14670 EV
ELECTRONIC ENERGY = -58931817.58960 EV
CORE-CORE REPULSION = 58911314.44291 EV
VOLUME OF UNIT CELL = 2285.345 CUBIC ANGSTROMS
DENSITY = 3.309 GRAMS/CC
A = 13.458 ANGSTROMS
B = 13.177 ANGSTROMS
C = 12.887 ANGSTROMS
ALPHA = 89.834 DEGREES
BETA = 90.102 DEGREES
GAMMA = 89.986 DEGREES
GRADIENT NORM = 13.94591 = 1.42335 PER ATOM
NO. OF FILLED LEVELS = 288
IONIZATION POTENTIAL = 6.726524 EV
HOMO LUMO ENERGIES (EV) = -6.727 -2.629
MOLECULAR WEIGHT = 4554.2656
Pressure required to constrain translation vectors
Tv( 97) Pressure: 0.26 GPa
Tv( 98) Pressure: 0.12 GPa
Tv( 99) Pressure: 0.33 GPa
SCF CALCULATIONS = 14
WALL-CLOCK TIME = 33 MINUTES AND 10.853 SECONDS
COMPUTATION TIME = 32 MINUTES AND 53.923 SECONDS
FINAL GEOMETRY OBTAINED
MERS=(1,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Lithium niobium chloride ((Nb6Cl12)Cl2 (LiCl)2) (ICSD 50232)
Li -0.09553483 +1 0.06247359 +1 -0.01877971 +1
Li 3.22976912 +1 0.04685850 +1 0.02366932 +1
Li 6.72272405 +1 -8.35846024 +1 2.93813758 +1
Li 6.43654960 +1 -6.98092776 +1 -0.07402368 +1
Li -4.48013213 +1 -7.90302903 +1 1.79246857 +1
Li -1.17980176 +1 -7.84055880 +1 1.72065697 +1
Li 2.29823198 +1 -4.52843863 +1 10.06650683 +1
Li 2.03322752 +1 -3.13859496 +1 7.08336373 +1
Nb -0.69705038 +1 -2.07458826 +1 4.57147033 +1
Nb -4.98266122 +1 -1.95912744 +1 4.32301630 +1
Nb 1.80886385 +1 -8.83741547 +1 3.95042903 +1
Nb 2.52710269 +1 -10.59596341 +1 7.79359927 +1
Nb -5.10273541 +1 -9.95312942 +1 6.35388246 +1
Nb 9.43650300 +1 -9.43010214 +1 5.41056306 +1
Nb -2.60566368 +1 -5.06023662 +1 11.07001669 +1
Nb -3.07580781 +1 1.02728122 +1 -2.17537313 +1
Nb -2.71447190 +1 -1.12489088 +1 2.48990376 +1
Nb -2.96752185 +1 -2.91247606 +1 6.39684380 +1
Nb 4.28513415 +1 -9.56884235 +1 5.55873829 +1
Nb 0.04749654 +1 -9.87659798 +1 6.18518741 +1
Nb 2.90740269 +1 -12.73621813 +1 12.46960965 +1
Nb 1.43131555 +1 -6.66876580 +1 -0.71588145 +1
Nb -10.12950702 +1 -2.07086812 +1 4.46628950 +1
Nb 4.45043173 +1 -1.97890814 +1 4.43014549 +1
Nb 2.17421053 +1 -11.69451976 +1 4.96633295 +1
Nb -2.83543466 +1 -0.04448093 +1 5.34812846 +1
Nb 2.16162925 +1 -7.73671838 +1 6.78253326 +1
Nb -2.84630833 +1 -3.99258684 +1 3.54066782 +1
Nb 6.57383768 +1 -3.79376307 +1 3.19759025 +1
Nb 1.57520807 +1 -3.78978448 +1 -1.75143088 +1
Nb 6.56252553 +1 0.16125924 +1 5.02890984 +1
Nb 1.58068623 +1 -7.74607419 +1 -3.57058840 +1
Cl -0.34422439 +1 0.19267017 +1 5.62901580 +1
Cl -5.32573686 +1 0.32618913 +1 5.34217035 +1
Cl 1.88742207 +1 -10.93452748 +1 2.56612039 +1
Cl 2.43722330 +1 -13.01717493 +1 7.10650119 +1
Cl -5.32792656 +1 -4.23854514 +1 3.27928824 +1
Cl -0.36244110 +1 -4.34647495 +1 3.51494913 +1
Cl 2.67454187 +1 -8.46880466 +1 9.13867062 +1
Cl 1.65105197 +1 -6.43328792 +1 4.68753367 +1
Cl -4.75854460 +1 -7.82788491 +1 7.65385780 +1
Cl 9.08256018 +1 -7.06806255 +1 6.18953322 +1
Cl -2.39237493 +1 -7.12795765 +1 9.66369577 +1
Cl -3.29477065 +1 -1.38986094 +1 -2.84170084 +1
Cl 9.05942554 +1 -11.75418481 +1 4.54884041 +1
Cl -4.72062145 +1 -12.11646415 +1 5.13912851 +1
Cl -2.79305456 +1 3.14254922 +1 -0.83666545 +1
Cl -2.86954199 +1 -2.67457678 +1 11.81209700 +1
Cl -2.32065119 +1 1.24912266 +1 3.20892953 +1
Cl -3.35199351 +1 -0.81291605 +1 7.72459337 +1
Cl 4.61125522 +1 -11.65963610 +1 4.20400295 +1
Cl -0.27034694 +1 -12.25862823 +1 5.46774423 +1
Cl -2.67481246 +1 -5.31419594 +1 5.72057562 +1
Cl -3.00924301 +1 -3.20193511 +1 1.11493068 +1
Cl -0.35320845 +1 -7.55634137 +1 7.06494971 +1
Cl 4.67405253 +1 -7.38494892 +1 6.74363550 +1
Cl 1.66594655 +1 -2.45866787 +1 -3.89652404 +1
Cl 1.46752508 +1 -4.55749613 +1 0.65407052 +1
Cl 9.02115305 +1 -3.82004649 +1 2.53577666 +1
Cl 4.11912740 +1 -4.32417490 +1 3.58005829 +1
Cl 1.28682453 +1 -9.08127900 +1 -1.44429541 +1
Cl 1.86506384 +1 -6.99512153 +1 -5.96719474 +1
Cl 4.06385044 +1 0.31698563 +1 5.38978724 +1
Cl 9.06082768 +1 0.56382590 +1 4.89755800 +1
Cl -0.22159987 +1 -1.42493890 +1 2.11060832 +1
Cl -5.46019560 +1 -3.42099824 +1 6.40507836 +1
Cl 4.21419743 +1 -8.04983782 +1 3.48670831 +1
Cl 0.11406233 +1 -10.44529389 +1 8.68684417 +1
Cl -4.54349663 +1 -8.48821552 +1 4.34795187 +1
Cl -1.12380934 +1 -6.29376958 +1 -0.38532475 +1
Cl -0.23079570 +1 -4.27088698 +1 10.57568449 +1
Cl 4.54483999 +1 -2.53453962 +1 6.95962597 +1
Cl -0.54774820 +1 -2.71547281 +1 7.09750873 +1
Cl -5.13090308 +1 -0.47056936 +1 2.17858346 +1
Cl -0.72792881 +1 -9.37343161 +1 3.80859620 +1
Cl 5.06238024 +1 -11.07366077 +1 7.46931916 +1
Cl 3.90133254 +1 -7.37514624 +1 -0.48156323 +1
Cl 9.25261338 +1 -8.86792151 +1 2.91080065 +1
Cl 3.70597628 +1 -1.48609066 +1 2.01430001 +1
Cl -0.56389114 +1 0.51542244 +1 -2.49458729 +1
Cl -2.44685543 +1 -0.03633403 +1 0.13746759 +1
Cl -3.23322111 +1 -3.98625929 +1 8.76020108 +1
Cl 6.83999391 +1 -9.30681492 +1 5.08983126 +1
Cl -2.50636955 +1 -10.09031255 +1 6.67847610 +1
Cl 3.17777889 +1 -11.64968780 +1 10.10517572 +1
Cl 1.16072002 +1 -7.77237257 +1 1.64157676 +1
Cl -7.58566090 +1 -1.82509955 +1 3.96514892 +1
Cl 1.90548199 +1 -2.22404426 +1 4.93213085 +1
Cl 2.16643379 +1 -14.00757670 +1 3.91146107 +1
Cl -2.83559721 +1 2.27694866 +1 6.41974450 +1
Cl 2.17088405 +1 -5.39926802 +1 7.85276751 +1
Cl -2.84670028 +1 -6.31189351 +1 2.47074692 +1
Cl 6.57609296 +1 -6.11497295 +1 2.14512379 +1
Cl 1.57140093 +1 -1.48042430 +1 -0.69326553 +1
Cl 6.57570167 +1 2.48507661 +1 6.09915738 +1
Cl 1.58297891 +1 -10.07759170 +1 -4.65477987 +1
Tv -9.99757578 +1 3.72674111 +1 -8.20225944 +1
Tv 8.81875016 +1 4.13440367 +1 -8.87582845 +1
Tv -0.01852724 +1 11.70967588 +1 5.38074255 +1