./Stage_1/CHARGES ACF.dat output for 1010: TiO2_Ana_sp
Status:
finished
# X Y Z CHARGE MIN DIST ATOMIC VOL
--------------------------------------------------------------------------------
1 1.905714 1.905714 4.785514 9.788935 0.897284 7.490686
2 1.905714 0.000000 7.178272 9.788001 0.897284 7.486824
3 0.000000 0.000000 0.000000 9.786140 0.897284 7.433719
4 0.000000 1.905714 2.392757 9.788711 0.897284 7.486341
5 5.717143 1.905714 4.785514 9.789165 0.897284 7.492376
6 5.717143 0.000000 7.178272 9.788063 0.897284 7.487548
7 3.811429 0.000000 0.000000 9.786727 0.897284 7.489479
8 3.811429 1.905714 2.392757 9.788914 0.897284 7.489479
9 1.905714 5.717143 4.785514 9.789317 0.897284 7.489962
10 1.905714 3.811429 7.178272 9.788339 0.897284 7.488513
11 0.000000 3.811429 0.000000 9.786559 0.897284 7.487548
12 0.000000 5.717143 2.392757 9.788246 0.897284 7.488996
13 5.717143 5.717143 4.785514 9.789060 0.897284 7.493582
14 5.717143 3.811429 7.178272 9.789051 0.897284 7.486341
15 3.811429 3.811429 0.000000 9.788323 0.897284 7.488272
16 3.811429 5.717143 2.392757 9.789114 0.897284 7.489479
17 0.000000 1.905714 4.387896 7.107030 0.892228 13.749580
18 1.905714 1.905714 6.780653 7.107091 0.892228 13.749821
19 1.905714 0.000000 5.183133 7.107086 0.892228 13.744028
20 0.000000 0.000000 7.575891 7.106458 0.892228 13.631783
21 1.905714 0.000000 9.173410 7.109901 0.892228 13.658819
22 0.000000 0.000000 1.995138 7.105947 0.892228 13.635646
23 0.000000 1.905714 0.397619 7.110209 0.892228 13.667267
24 1.905714 1.905714 2.790376 7.107900 0.892228 13.749580
25 3.811429 1.905714 4.387896 7.105162 0.892228 13.729786
26 5.717143 1.905714 6.780653 7.104629 0.892228 13.534022
27 5.717143 0.000000 5.183133 7.101452 0.892228 13.504814
28 3.811429 0.000000 7.575891 7.103098 0.892228 13.616093
29 5.717143 0.000000 9.173410 7.109609 0.892228 13.657612
30 3.811429 0.000000 1.995138 7.103497 0.892228 13.625749
31 3.811429 1.905714 0.397619 7.105538 0.892228 13.640473
32 5.717143 1.905714 2.790376 7.107404 0.892228 13.748373
33 0.000000 5.717143 4.387896 7.104104 0.892228 13.530884
34 1.905714 5.717143 6.780653 7.108945 0.892228 13.764787
35 1.905714 3.811429 5.183133 7.105922 0.892228 13.726648
36 0.000000 3.811429 7.575891 7.106358 0.892228 13.643611
37 1.905714 3.811429 9.173410 7.103630 0.892228 13.617542
38 0.000000 3.811429 1.995138 7.103624 0.892228 13.614645
39 0.000000 5.717143 0.397619 7.109705 0.892228 13.666302
40 1.905714 5.717143 2.790376 7.101183 0.892228 13.503607
41 3.811429 5.717143 4.387896 7.104246 0.892228 13.533298
42 5.717143 5.717143 6.780653 7.104474 0.892228 13.533539
43 5.717143 3.811429 5.183133 7.102164 0.892228 13.507952
44 3.811429 3.811429 7.575891 7.106706 0.892228 13.645060
45 5.717143 3.811429 9.173410 7.104110 0.892228 13.618749
46 3.811429 3.811429 1.995138 7.103604 0.892228 13.615128
47 3.811429 5.717143 0.397619 7.106331 0.892228 13.648198
48 5.717143 5.717143 2.790376 7.100914 0.892228 13.501676
--------------------------------------------------------------------------------
VACUUM CHARGE: 0.0093
VACUUM VOLUME: 0.0688
NUMBER OF ELECTRONS: 384.0000