Time stamp: Thu Mar 11 08:55:57 2021 Cesium oxide (Cs2O) (ICSD 27919)

1844 Cesium oxide (Cs2O) (ICSD 27919)

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                      Unit Cell Parameters:       a      b      c   alpha   beta  gamma   Volume  Density       Heat of Formation (Kcal/mol)
                                     X-ray:    18.99   4.26   4.26 120.00  90.00  90.00    297.89  4.713          -97.6 calc'd using PM7
                                       PM7:    21.08   4.01   4.01 120.05  90.03  90.02    293.86  4.777         -108.7 calc'd using PM7 (ref:     0.0)
                                  PM6_D3H4:    21.15   4.21   4.21 120.04  90.36  89.70    324.68  4.324         -159.5 calc'd using PM6_D3H4
                                  X-Ray                                             PM7                                            PM6_D3H4
Calc'd on: Feb 25 2021 @ 13:43:05 Feb 23 2021 @ 09:25:28 ARC file Feb 28 2021 @ 20:45:58
 For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/

  Optimized PM7 data set:
 MERS=(1,2,2) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
 Cesium oxide (Cs2O) (ICSD 27919)
 h=-82.6 hr=crc
  O     0.37810496 +1    0.1413532 +1    0.0390159 +1
  O   -13.09747037 +1   -4.3965134 +1   -0.3910152 +1
  O    -6.99659068 +1   -0.2263010 +1   -0.1755570 +1
 Cs     5.37535799 +1    1.8136492 +1    1.0669978 +1
 Cs    -4.58556974 +1   -1.5415390 +1   -0.9878589 +1
 Cs    -8.11934785 +1   -2.7173407 +1    0.6385867 +1
 Cs     1.51445900 +1    0.5281569 +1    2.6272203 +1
 Cs    -2.02142088 +1    1.4542684 +1    0.8544521 +1
 Cs   -11.97412774 +1   -1.8936505 +1   -1.2034942 +1
  O     0.37092418 +1    2.2560120 +1   -3.3709067 +1
  O   -13.10320341 +1   -2.2811994 +1   -3.7997054 +1
  O    -7.00029138 +1    1.8846215 +1   -3.5867810 +1
 Cs     5.36861328 +1    3.9290206 +1   -2.3410537 +1
 Cs    -4.59269516 +1    0.5737837 +1   -4.3955109 +1
 Cs    -8.13092381 +1   -0.6036168 +1   -2.7682484 +1
 Cs     1.50927612 +1    2.6432134 +1   -0.7759800 +1
 Cs    -2.02742548 +1    3.5669106 +1   -2.5602731 +1
 Cs   -11.98048667 +1    0.2198556 +1   -4.6137816 +1
  O     1.66044452 +1   -3.6655663 +1    0.0476345 +1
  O   -11.81984767 +1   -8.2026837 +1   -0.3779221 +1
  O    -5.71463830 +1   -4.0305620 +1   -0.1683930 +1
 Cs     6.65431438 +1   -1.9887194 +1    1.0751694 +1
 Cs    -3.30729019 +1   -5.3458512 +1   -0.9819342 +1
 Cs    -6.84158546 +1   -6.5227087 +1    0.6460724 +1
 Cs     2.79582536 +1   -3.2778730 +1    2.6419683 +1
 Cs    -0.74264277 +1   -2.3540230 +1    0.8559966 +1
 Cs   -10.69294067 +1   -5.6983408 +1   -1.1962512 +1
  O     1.65394178 +1   -1.5480345 +1   -3.3619614 +1
  O   -11.82341142 +1   -6.0873631 +1   -3.7886631 +1
  O    -5.72172257 +1   -1.9175373 +1   -3.5794086 +1
 Cs     6.64737058 +1    0.1227192 +1   -2.3376593 +1
 Cs    -3.31194159 +1   -3.2334428 +1   -4.3942555 +1
 Cs    -6.84800112 +1   -4.4115281 +1   -2.7664055 +1
 Cs     2.78727763 +1   -1.1653205 +1   -0.7740634 +1
 Cs    -0.75068797 +1   -0.2394876 +1   -2.5490145 +1
 Cs   -10.69988834 +1   -3.5859393 +1   -4.6059735 +1
 Tv    19.60759210 +1    6.6008976 +1    4.0569199 +1 
 Tv    -0.01375988 +1    4.2235042 +1   -6.8202979 +1 
 Tv     2.55522155 +1   -7.6113578 +1    0.0099622 +1 
 

  Optimized PM6_D3H4 data set:
 MERS=(1,2,2) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
 Cesium oxide (Cs2O) (ICSD 27919) (PM6-D3H4)

  O     0.31566414 +1    0.1714732 +1    0.1261242 +1
  O   -13.20610487 +1   -4.5208002 +1   -0.3590332 +1
  O    -7.11955255 +1   -0.1863217 +1   -0.1359678 +1
 Cs     5.32760928 +1    1.9672024 +1    1.2457035 +1
 Cs    -4.71465111 +1   -1.5920082 +1   -0.9801766 +1
 Cs    -8.16627787 +1   -2.7611684 +1    0.7371671 +1
 Cs     1.31974638 +1    0.5370772 +1    2.8361292 +1
 Cs    -2.09146296 +1    1.5779177 +1    0.9707273 +1
 Cs   -12.16222322 +1   -1.9426214 +1   -1.2313326 +1
  O     0.35699327 +1    2.3888559 +1   -3.4550286 +1
  O   -13.16494917 +1   -2.3034110 +1   -3.9395277 +1
  O    -7.07739190 +1    2.0294301 +1   -3.7180134 +1
 Cs     5.36744328 +1    4.1821240 +1   -2.3361546 +1
 Cs    -4.67474992 +1    0.6229005 +1   -4.5638893 +1
 Cs    -8.12486229 +1   -0.5471749 +1   -2.8459873 +1
 Cs     1.35811029 +1    2.7512308 +1   -0.7463886 +1
 Cs    -2.05079549 +1    3.7937683 +1   -2.6116351 +1
 Cs   -12.12111851 +1    0.2721788 +1   -4.8137831 +1
  O     1.67275973 +1   -3.8131179 +1    0.1549513 +1
  O   -11.84832825 +1   -8.5046897 +1   -0.3323400 +1
  O    -5.76246563 +1   -4.1700797 +1   -0.1083659 +1
 Cs     6.68886660 +1   -2.0172827 +1    1.2734413 +1
 Cs    -3.35439446 +1   -5.5762207 +1   -0.9517135 +1
 Cs    -6.80599978 +1   -6.7463378 +1    0.7654807 +1
 Cs     2.67989033 +1   -3.4479109 +1    2.8644667 +1
 Cs    -0.72997012 +1   -2.4056683 +1    0.9996745 +1
 Cs   -10.80178548 +1   -5.9273540 +1   -1.2039878 +1
  O     1.71431200 +1   -1.5962654 +1   -3.4276384 +1
  O   -11.80695630 +1   -6.2875428 +1   -3.9130948 +1
  O    -5.71982460 +1   -1.9543759 +1   -3.6911932 +1
 Cs     6.72990739 +1    0.1972633 +1   -2.3094050 +1
 Cs    -3.31463234 +1   -3.3620055 +1   -4.5352866 +1
 Cs    -6.76610988 +1   -4.5321992 +1   -2.8179652 +1
 Cs     2.72041722 +1   -1.2326656 +1   -0.7186256 +1
 Cs    -0.69080270 +1   -0.1916320 +1   -2.5843296 +1
 Cs   -10.76102327 +1   -3.7124129 +1   -4.7868593 +1
 Tv    19.54149909 +1    6.8491906 +1    4.3160207 +1 
 Tv     0.07763746 +1    4.4294923 +1   -7.1638952 +1 
 Tv     2.72245171 +1   -7.9684467 +1    0.0592793 +1