./Stage_1/CHARGES ACF.dat output for 1006: Bulk_VBiO4_sp
Status:
finished
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 2.544093 2.544093 0.000000 10.872839 0.765192 7.494816
2 2.544093 0.000000 2.875081 10.872839 0.765192 7.494816
3 0.000000 0.000000 5.750163 10.872839 0.765192 7.494816
4 0.000000 2.544093 8.625244 10.872839 0.765192 7.494816
5 0.000000 0.000000 0.000000 12.809773 1.167722 14.723640
6 0.000000 2.544093 2.875081 12.809773 1.167722 14.723640
7 2.544093 2.544093 5.750163 12.809773 1.167722 14.723640
8 2.544093 0.000000 8.625244 12.809773 1.167722 14.723640
9 0.720187 3.815998 4.827032 7.081556 0.739615 13.105070
10 3.816283 0.720187 1.951950 7.084081 0.739615 13.172914
11 1.271904 4.368000 1.951950 7.073815 0.739615 12.928460
12 4.368000 1.272189 4.827032 7.076383 0.739615 12.991996
13 3.264281 3.815998 3.798213 7.085255 0.739615 13.143838
14 3.816283 3.264281 0.923131 7.087895 0.739615 13.228554
15 1.823906 1.272189 3.798213 7.072586 0.739615 12.951792
16 1.271904 1.823906 0.923131 7.069765 0.739615 12.869948
17 3.264281 1.271904 10.577195 7.074415 0.739615 13.041533
18 1.272189 3.264281 7.702113 7.073616 0.739615 12.996663
19 3.815998 1.823906 7.702113 7.084183 0.739615 13.103634
20 1.823906 3.816283 10.577195 7.083622 0.739615 13.056610
21 0.720187 1.271904 9.548376 7.077172 0.739615 13.032918
22 1.272189 0.720187 6.673294 7.077279 0.739615 13.043687
23 4.368000 3.816283 9.548376 7.080571 0.739615 13.061635
24 3.815998 4.368000 6.673294 7.080478 0.739615 13.055892
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0069
VACUUM VOLUME: 0.0804
NUMBER OF ELECTRONS: 208.0000