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VESTRUM_TEST_ORTHO_OUTPUT
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VESTRUM_TEST_ORTHO_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:
16.05 7.881 6.497 -0.1896 -0.01734 -0.0446
7.881 16.89 6.789 -0.01128 0.08461 0.008745
6.497 6.789 11.14 0.07228 -0.01369 -0.06715
-0.1896 -0.01128 0.07228 3.389 -0.01637 -0.01323
-0.01734 0.08461 -0.01369 -0.01637 3.036 0.07561
-0.0446 0.008745 -0.06715 -0.01323 0.07561 3.862
Orthorhombic approximation:
16.05 7.881 6.497 0 0 0
7.881 16.89 6.789 0 0 0
6.497 6.789 11.14 0 0 0
0 0 0 3.389 0 0
0 0 0 0 3.036 0
0 0 0 0 0 3.862
Orthorhombic approximation in original coordinates:
16.86 7.891 6.789 0.002643 -0.1654 0.1098
7.891 16.04 6.503 0.01784 -0.07036 -0.0364
6.789 6.503 11.15 0.002313 -0.1208 0.02525
0.002643 0.01784 0.002313 3.041 0.03028 -0.0423
-0.1654 -0.07036 -0.1208 0.03028 3.388 -0.0004675
0.1098 -0.0364 0.02525 -0.0423 -0.0004675 3.873
Normalized deviation from Orthorhombic in original coordinates, in percent:
-0.0180 -0.0320 0.0629 0.2021 -0.0438 0.0307
-0.0320 -0.0445 0.0222 -0.0535 -0.5690 -0.1308
0.0629 0.0222 -0.0438 -0.0069 0.2125 -0.1958
0.2021 -0.0535 -0.0069 -0.0338 -0.0608 0.2469
-0.0438 -0.5690 0.2125 -0.0608 0.0347 -0.0286
0.0307 -0.1308 -0.1958 0.2469 -0.0286 0.0522
Distance from Orthorhombic = 1.563 percent
X axis: (0.0860, -0.9963, -0.0089) theta=175.069, phi=90.511, TI dist=13.479%
Y axis: (-0.9950, -0.0863, 0.0496) theta=-94.957, phi=87.158, TI dist=11.422%
Z axis: (-0.0502, 0.0046, -0.9987) theta=-84.748, phi=177.112, TI dist=3.464%