Stage_1/XDATCAR output for 779: TiO2_Ana
Status:
finished
TiO2_Ana
1
7.565100 0.000000 0.000000
0.000000 7.565100 0.000000
0.000000 0.000000 9.615000
Ti O
16 32
Direct configuration= 1
0.25000000 0.25000000 0.50000000
0.25000000 0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45715000
0.25000000 0.25000000 0.70715000
0.25000000 0.00000000 0.54285000
0.00000000 0.00000000 0.79285000
0.25000000 0.00000000 0.95715000
0.00000000 0.00000000 0.20715000
0.00000000 0.25000000 0.04285000
0.25000000 0.25000000 0.29285000
0.50000000 0.25000000 0.45715000
0.75000000 0.25000000 0.70715000
0.75000000 0.00000000 0.54285000
0.50000000 0.00000000 0.79285000
0.75000000 0.00000000 0.95715000
0.50000000 0.00000000 0.20715000
0.50000000 0.25000000 0.04285000
0.75000000 0.25000000 0.29285000
0.00000000 0.75000000 0.45715000
0.25000000 0.75000000 0.70715000
0.25000000 0.50000000 0.54285000
0.00000000 0.50000000 0.79285000
0.25000000 0.50000000 0.95715000
0.00000000 0.50000000 0.20715000
0.00000000 0.75000000 0.04285000
0.25000000 0.75000000 0.29285000
0.50000000 0.75000000 0.45715000
0.75000000 0.75000000 0.70715000
0.75000000 0.50000000 0.54285000
0.50000000 0.50000000 0.79285000
0.75000000 0.50000000 0.95715000
0.50000000 0.50000000 0.20715000
0.50000000 0.75000000 0.04285000
0.75000000 0.75000000 0.29285000
TiO2_Ana
1
7.669589 0.000000 0.000000
0.000000 7.669589 0.000000
0.000000 0.000000 9.752976
Ti O
16 32
Direct configuration= 2
0.25000000 0.25000000 0.50000000
0.25000000 -0.00000000 0.75000000
-0.00000000 -0.00000000 0.00000000
-0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 -0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
-0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45748857
0.25000000 0.25000000 0.70748857
0.25000000 0.00000000 0.54251143
-0.00000000 0.00000000 0.79251143
0.25000000 0.00000000 0.95748857
-0.00000000 -0.00000000 0.20748857
-0.00000000 0.25000000 0.04251143
0.25000000 0.25000000 0.29251143
0.50000000 0.25000000 0.45748857
0.75000000 0.25000000 0.70748857
0.75000000 0.00000000 0.54251143
0.50000000 0.00000000 0.79251143
0.75000000 -0.00000000 0.95748857
0.50000000 0.00000000 0.20748857
0.50000000 0.25000000 0.04251143
0.75000000 0.25000000 0.29251143
0.00000000 0.75000000 0.45748857
0.25000000 0.75000000 0.70748857
0.25000000 0.50000000 0.54251143
0.00000000 0.50000000 0.79251143
0.25000000 0.50000000 0.95748857
0.00000000 0.50000000 0.20748857
0.00000000 0.75000000 0.04251143
0.25000000 0.75000000 0.29251143
0.50000000 0.75000000 0.45748857
0.75000000 0.75000000 0.70748857
0.75000000 0.50000000 0.54251143
0.50000000 0.50000000 0.79251143
0.75000000 0.50000000 0.95748857
0.50000000 0.50000000 0.20748857
0.50000000 0.75000000 0.04251143
0.75000000 0.75000000 0.29251143
TiO2_Ana
1
7.611788 0.000000 0.000000
0.000000 7.611788 0.000000
0.000000 0.000000 9.676651
Ti O
16 32
Direct configuration= 3
0.25000000 0.25000000 0.50000000
0.25000000 -0.00000000 0.75000000
-0.00000000 -0.00000000 0.00000000
-0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 -0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
-0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45730393
0.25000000 0.25000000 0.70730393
0.25000000 -0.00000000 0.54269607
-0.00000000 -0.00000000 0.79269607
0.25000000 0.00000000 0.95730393
-0.00000000 0.00000000 0.20730393
-0.00000000 0.25000000 0.04269607
0.25000000 0.25000000 0.29269607
0.50000000 0.25000000 0.45730393
0.75000000 0.25000000 0.70730393
0.75000000 -0.00000000 0.54269607
0.50000000 -0.00000000 0.79269607
0.75000000 0.00000000 0.95730393
0.50000000 0.00000000 0.20730393
0.50000000 0.25000000 0.04269607
0.75000000 0.25000000 0.29269607
0.00000000 0.75000000 0.45730393
0.25000000 0.75000000 0.70730393
0.25000000 0.50000000 0.54269607
0.00000000 0.50000000 0.79269607
0.25000000 0.50000000 0.95730393
0.00000000 0.50000000 0.20730393
0.00000000 0.75000000 0.04269607
0.25000000 0.75000000 0.29269607
0.50000000 0.75000000 0.45730393
0.75000000 0.75000000 0.70730393
0.75000000 0.50000000 0.54269607
0.50000000 0.50000000 0.79269607
0.75000000 0.50000000 0.95730393
0.50000000 0.50000000 0.20730393
0.50000000 0.75000000 0.04269607
0.75000000 0.75000000 0.29269607
TiO2_Ana
1
7.611358 0.000000 0.000000
0.000000 7.611358 0.000000
0.000000 0.000000 9.676083
Ti O
16 32
Direct configuration= 4
0.25000000 0.25000000 0.50000000
0.25000000 -0.00000000 0.75000000
-0.00000000 -0.00000000 0.00000000
-0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 -0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
-0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45730255
0.25000000 0.25000000 0.70730255
0.25000000 -0.00000000 0.54269745
-0.00000000 -0.00000000 0.79269745
0.25000000 0.00000000 0.95730255
-0.00000000 0.00000000 0.20730255
-0.00000000 0.25000000 0.04269745
0.25000000 0.25000000 0.29269745
0.50000000 0.25000000 0.45730255
0.75000000 0.25000000 0.70730255
0.75000000 -0.00000000 0.54269745
0.50000000 -0.00000000 0.79269745
0.75000000 0.00000000 0.95730255
0.50000000 0.00000000 0.20730255
0.50000000 0.25000000 0.04269745
0.75000000 0.25000000 0.29269745
0.00000000 0.75000000 0.45730255
0.25000000 0.75000000 0.70730255
0.25000000 0.50000000 0.54269745
0.00000000 0.50000000 0.79269745
0.25000000 0.50000000 0.95730255
0.00000000 0.50000000 0.20730255
0.00000000 0.75000000 0.04269745
0.25000000 0.75000000 0.29269745
0.50000000 0.75000000 0.45730255
0.75000000 0.75000000 0.70730255
0.75000000 0.50000000 0.54269745
0.50000000 0.50000000 0.79269745
0.75000000 0.50000000 0.95730255
0.50000000 0.50000000 0.20730255
0.50000000 0.75000000 0.04269745
0.75000000 0.75000000 0.29269745
TiO2_Ana
1
7.615674 0.000000 0.000000
0.000000 7.615674 0.000000
0.000000 -0.000000 9.672561
Ti O
16 32
Direct configuration= 5
0.25000000 0.25000000 0.50000000
0.25000000 -0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
-0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
-0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45705292
0.25000000 0.25000000 0.70705292
0.25000000 -0.00000000 0.54294708
0.00000000 -0.00000000 0.79294708
0.25000000 0.00000000 0.95705292
0.00000000 0.00000000 0.20705292
-0.00000000 0.25000000 0.04294708
0.25000000 0.25000000 0.29294708
0.50000000 0.25000000 0.45705292
0.75000000 0.25000000 0.70705292
0.75000000 -0.00000000 0.54294708
0.50000000 -0.00000000 0.79294708
0.75000000 0.00000000 0.95705292
0.50000000 0.00000000 0.20705292
0.50000000 0.25000000 0.04294708
0.75000000 0.25000000 0.29294708
-0.00000000 0.75000000 0.45705292
0.25000000 0.75000000 0.70705292
0.25000000 0.50000000 0.54294708
0.00000000 0.50000000 0.79294708
0.25000000 0.50000000 0.95705292
-0.00000000 0.50000000 0.20705292
0.00000000 0.75000000 0.04294708
0.25000000 0.75000000 0.29294708
0.50000000 0.75000000 0.45705292
0.75000000 0.75000000 0.70705292
0.75000000 0.50000000 0.54294708
0.50000000 0.50000000 0.79294708
0.75000000 0.50000000 0.95705292
0.50000000 0.50000000 0.20705292
0.50000000 0.75000000 0.04294708
0.75000000 0.75000000 0.29294708