Time stamp: Thu Mar 11 08:55:57 2021
Cesium oxide (Cs2O) (ICSD 27919)
1844 Cesium oxide (Cs2O) (ICSD 27919)
(Previous) Cesium chromate (Cs2CrO4) (ICSD 300021)
(Back) Elements:
O 1
Cs 2
(Z = 12)
(Periodic Table)
(Next) Cesium sulfate (Cs2SO4) (ICSD 1617377)
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