test/conditionanalyzer/mixed_conditions/tetragonal/CONTCAR in vasputils-0.0.12 vs test/conditionanalyzer/mixed_conditions/tetragonal/CONTCAR in vasputils-0.1.1
- old
+ new
@@ -1,17 +1,17 @@
Untitled (VASP)
- 1.00000000000000
- 3.6509999999999998 0.0000000000000000 0.0000000000000000
- -1.8254999999999919 3.1618587492169889 0.0000000000000000
- 0.0000000000000000 0.0000000000000000 3.8879999999999999
- 3 1
+ 1.00000000000000
+ 3.6509999999999998 0.0000000000000000 0.0000000000000000
+ -1.8254999999999919 3.1618587492169889 0.0000000000000000
+ 0.0000000000000000 0.0000000000000000 3.8879999999999999
+ 3 1
Selective dynamics
Direct
- 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
- 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
- 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
- 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
-
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.0000000000000000 0.0000000000000000 0.5000000000000000 T T T
+ 0.3333333333333357 0.6666666666666642 0.0000000000000000 T T T
+ 0.6666666666666642 0.3333333333333357 0.0000000000000000 T T T
+ 0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F
+
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00
+ 0.00000000E+00 0.00000000E+00 0.00000000E+00