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VESTRUM_TEST_TI_OUTPUT
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VESTRUM_TEST_TI_OUTPUT
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Input C matrix:
16.85 7.88 6.81 0.07 -0.18 0.12
7.88 16.03 6.51 0 -0.26 -0.08
6.81 6.51 11.14 0 -0.05 -0.04
0.07 0 0 3.03 0.01 0.04
-0.18 -0.26 -0.05 0.01 3.4 -0.01
0.12 -0.08 -0.04 0.04 -0.01 3.89
Rotated C matrix:
15.99 7.961 6.481 -0.1837 0.02408 0.1075
7.961 16.8 6.803 -0.01492 -0.04876 -0.2312
6.481 6.803 11.14 0.07938 0.0004241 0.007733
-0.1837 -0.01492 0.07938 3.382 -0.05094 -0.003777
0.02408 -0.04876 0.0004241 -0.05094 3.044 0.09384
0.1075 -0.2312 0.007733 -0.003777 0.09384 3.941
TI approximation:
16.26 8.099 6.642 0 0 0
8.099 16.26 6.642 0 0 0
6.642 6.642 11.14 0 0 0
0 0 0 3.213 0 0
0 0 0 0 3.213 0
0 0 0 0 0 4.078
TI approximation in original coordinate system:
16.24 8.095 6.646 0.008055 -0.167 0.0009279
8.095 16.25 6.646 0.01767 -0.07638 0.0009289
6.646 6.646 11.15 0.01068 -0.1011 5.739e-05
0.008055 0.01767 0.01068 3.215 -0.0001149 -0.04537
-0.167 -0.07638 -0.1011 -0.0001149 3.216 0.004777
0.0009279 0.0009289 5.739e-05 -0.04537 0.004777 4.076
Normalized deviation from TI in original coordinate system, in percent:
1.8378 -0.6448 0.4930 0.1859 -0.0392 0.3573
-0.6448 -0.6748 -0.4088 -0.0530 -0.5510 -0.2428
0.4930 -0.4088 -0.0417 -0.0321 0.1533 -0.1202
0.1859 -0.0530 -0.0321 -0.5553 0.0304 0.2562
-0.0392 -0.5510 0.1533 0.0304 0.5517 -0.0443
0.3573 -0.2428 -0.1202 0.2562 -0.0443 -0.5571
distance from TI = 3.464 percent
Symmetry axis: (0.0525, -0.0056, 0.9986)
theta = 96.034, phi = 3.027