mirror of https://github.com/abinit/abinit.git
6026 lines
300 KiB
Plaintext
6026 lines
300 KiB
Plaintext
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Analysis of interatomic force constants
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column 1 is related to the displacement
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of the generic atom along x,
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column 2 is related to the displacement
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of the generic atom along y,
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column 3 is related to the displacement
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of the generic atom along z,
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NOTE: Open file ifcinfo.out, for the output of interatomic force constants. This is because prt_ifc==1.
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NOTE: Open file outfile.forceconstants_ABINIT, for the output of interatomic force constants in TDEP format. This is because prt_ifc==1.
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generic atom number 1
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with cartesian coordinates -5.57223511E-10 -1.14112417E-09 0.00000000E+00
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Third atom defining local coordinates :
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ib = 2 irpt = 126
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1 interaction with atom 1 cell 175
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with coordinates -5.572235E-10 -1.141124E-09 0.000000E+00
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and distance 0.000000E+00
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0.0577888409682086 0.0000000000999543 0.0000000001000003
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0.0000000000999547 0.0577888409674779 0.0000000000999995
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0.0000000001000003 0.0000000000999995 0.0593885617302782
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Trace 0.17497
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Transformation to local coordinates
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First local vector : 0.000000 0.000000 1.000000
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Second local vector : 0.000000 -1.000000 0.000000
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Third local vector : 1.000000 0.000000 0.000000
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0.05939 0.00000 0.00000
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0.00000 0.05779 0.00000
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0.00000 0.00000 0.05779
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2 interaction with atom 2 cell 125
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with coordinates -5.572507E-10 -3.220349E+00 -4.409062E+00
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and distance 5.459897E+00
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0.0006128046956705 -0.0000000199450615 -0.0000000909479194
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0.0000000201431637 -0.0080177350651879 -0.0082323700222045
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0.0000000911512523 -0.0082323732240889 -0.0062712984673415
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Trace -0.01368
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Transformation to local coordinates
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First local vector : 0.000000 -0.589819 -0.807536
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Second local vector : -0.000026 0.807536 -0.589819
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Third local vector : 1.000000 0.000021 -0.000015
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-0.01472 0.00334 0.00000
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0.00334 0.00043 0.00000
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0.00000 0.00000 0.00061
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3 interaction with atom 2 cell 126
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with coordinates -5.572507E-10 -3.220349E+00 4.409062E+00
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and distance 5.459897E+00
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0.0006128046960533 -0.0000000199450609 0.0000000911479247
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0.0000000201431644 -0.0080177350654864 0.0082323564182556
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-0.0000000909512468 0.0082323872251174 -0.0062712984679806
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Trace -0.01368
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Transformation to local coordinates
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First local vector : 0.000000 -0.589819 0.807536
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Second local vector : -0.000026 0.807536 0.589819
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Third local vector : -1.000000 -0.000021 -0.000015
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-0.01472 0.00334 0.00000
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0.00334 0.00043 0.00000
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0.00000 0.00000 0.00061
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4 interaction with atom 2 cell 174
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with coordinates 2.788904E+00 1.610174E+00 -4.409062E+00
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and distance 5.459897E+00
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-0.0058601001233641 -0.0037371131973649 0.0071293525372010
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-0.0037371532855902 -0.0015448302413856 0.0041163128587663
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0.0071295337597345 0.0041160590689549 -0.0062712984637070
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Trace -0.01368
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Transformation to local coordinates
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First local vector : 0.510798 0.294909 -0.807536
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Second local vector : -0.699367 -0.403732 -0.589819
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Third local vector : -0.499971 0.866042 0.000024
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-0.01472 0.00334 0.00000
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0.00334 0.00043 0.00000
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0.00000 0.00000 0.00061
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5 interaction with atom 2 cell 175
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with coordinates 2.788904E+00 1.610174E+00 4.409062E+00
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and distance 5.459897E+00
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-0.0058601001234911 -0.0037371131976648 -0.0071293403826370
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-0.0037371532858902 -0.0015448302411845 -0.0041163057568004
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-0.0071295455117815 -0.0041160657694774 -0.0062712984643461
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Trace -0.01368
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Transformation to local coordinates
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First local vector : 0.510798 0.294909 0.807536
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Second local vector : -0.699367 -0.403732 0.589819
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Third local vector : 0.499971 -0.866042 0.000024
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-0.01472 0.00334 0.00000
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0.00334 0.00043 0.00000
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0.00000 0.00000 0.00061
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6 interaction with atom 2 cell 132
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with coordinates -2.788904E+00 1.610174E+00 -4.409062E+00
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and distance 5.459897E+00
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-0.0058601001254915 0.0037371133963119 -0.0071294455625049
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0.0037371534845373 -0.0015448302440464 0.0041162524220216
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-0.0071294403284249 0.0041161195020519 -0.0062712984672979
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Trace -0.01368
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Transformation to local coordinates
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First local vector : -0.510798 0.294909 -0.807536
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Second local vector : 0.699355 -0.403753 -0.589819
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Third local vector : -0.499988 -0.866032 -0.000010
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-0.01472 0.00334 0.00000
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0.00334 0.00043 0.00000
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0.00000 0.00000 0.00061
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7 interaction with atom 2 cell 133
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with coordinates -2.788904E+00 1.610174E+00 4.409062E+00
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and distance 5.459897E+00
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-0.0058601001256213 0.0037371133966086 0.0071294338079400
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0.0037371534848338 -0.0015448302438323 -0.0041162453200475
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0.0071294524804718 -0.0041161262025663 -0.0062712984679371
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Trace -0.01368
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Transformation to local coordinates
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First local vector : -0.510798 0.294909 0.807536
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Second local vector : 0.699355 -0.403753 0.589819
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Third local vector : 0.499988 0.866032 -0.000010
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-0.01472 0.00334 0.00000
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0.00334 0.00043 0.00000
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0.00000 0.00000 0.00061
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8 interaction with atom 1 cell 126
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with coordinates -2.788904E+00 -4.830523E+00 0.000000E+00
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and distance 5.577808E+00
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-0.0040930732138645 0.0015803868330095 0.0000000001000002
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-0.0089317329592849 -0.0083373749942904 0.0000000000999996
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0.0000000000999999 0.0000000001000002 -0.0027852666852810
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Trace -0.01522
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Transformation to local coordinates
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First local vector : -0.500000 -0.866025 0.000000
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Second local vector : 0.866025 -0.500000 0.000000
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Third local vector : 0.000000 0.000000 1.000000
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-0.01046 0.00526 0.00000
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-0.00526 -0.00197 0.00000
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0.00000 0.00000 -0.00279
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9 interaction with atom 1 cell 168
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with coordinates 2.788904E+00 -4.830523E+00 0.000000E+00
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and distance 5.577808E+00
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-0.0040930732138458 -0.0015803866329586 0.0000000001000003
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0.0089317331593357 -0.0083373749943066 0.0000000000999995
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0.0000000001000003 0.0000000000999995 -0.0027852666852804
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Trace -0.01522
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Transformation to local coordinates
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First local vector : 0.500000 -0.866025 0.000000
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Second local vector : -0.866025 -0.500000 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.01046 0.00526 0.00000
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-0.00526 -0.00197 0.00000
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0.00000 0.00000 -0.00279
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10 interaction with atom 1 cell 182
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with coordinates -2.788904E+00 4.830523E+00 0.000000E+00
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and distance 5.577808E+00
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-0.0040930732138458 0.0089317331593355 0.0000000001000003
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-0.0015803866329585 -0.0083373749943066 0.0000000000999995
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0.0000000001000003 0.0000000000999995 -0.0027852666852804
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Trace -0.01522
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Transformation to local coordinates
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First local vector : -0.500000 0.866025 0.000000
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Second local vector : -0.866025 -0.500000 0.000000
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Third local vector : 0.000000 0.000000 1.000000
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-0.01046 0.00526 0.00000
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-0.00526 -0.00197 0.00000
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0.00000 0.00000 -0.00279
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11 interaction with atom 1 cell 224
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with coordinates 2.788904E+00 4.830523E+00 0.000000E+00
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and distance 5.577808E+00
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-0.0040930732138645 -0.0089317329592847 0.0000000000999999
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0.0015803868330092 -0.0083373749942904 0.0000000001000002
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0.0000000001000002 0.0000000000999996 -0.0027852666852810
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Trace -0.01522
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Transformation to local coordinates
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First local vector : 0.500000 0.866025 0.000000
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Second local vector : 0.866025 -0.500000 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.01046 0.00526 0.00000
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-0.00526 -0.00197 0.00000
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0.00000 0.00000 -0.00279
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12 interaction with atom 1 cell 133
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with coordinates -5.577808E+00 -1.141124E-09 0.000000E+00
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and distance 5.577808E+00
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-0.0104595258846278 -0.0052560597961785 0.0000000001000002
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0.0052560599961154 -0.0019709223235889 0.0000000000999996
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0.0000000000999999 0.0000000001000002 -0.0027852666852801
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Trace -0.01522
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Transformation to local coordinates
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First local vector : -1.000000 0.000000 0.000000
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Second local vector : 0.000000 1.000000 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.01046 0.00526 0.00000
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-0.00526 -0.00197 0.00000
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0.00000 0.00000 -0.00279
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13 interaction with atom 1 cell 217
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with coordinates 5.577808E+00 -1.141124E-09 0.000000E+00
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and distance 5.577808E+00
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-0.0104595258846278 0.0052560599961156 0.0000000000999999
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-0.0052560597961787 -0.0019709223235889 0.0000000001000002
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0.0000000001000002 0.0000000000999996 -0.0027852666852801
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Trace -0.01522
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Transformation to local coordinates
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First local vector : 1.000000 0.000000 0.000000
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Second local vector : 0.000000 1.000000 0.000000
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Third local vector : 0.000000 0.000000 1.000000
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-0.01046 0.00526 0.00000
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-0.00526 -0.00197 0.00000
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0.00000 0.00000 -0.00279
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14 interaction with atom 2 cell 167
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with coordinates 5.577808E+00 -3.220349E+00 -4.409062E+00
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and distance 7.805281E+00
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0.0014917293833254 -0.0002001452138354 -0.0015962073677601
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-0.0002001015214205 0.0012606467090666 0.0009216156334624
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-0.0015961709052284 0.0009215051381778 0.0020164938099468
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Trace 0.00477
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Transformation to local coordinates
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First local vector : 0.714620 -0.412586 -0.564882
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Second local vector : -0.489200 0.282445 -0.825172
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Third local vector : 0.500002 0.866024 0.000004
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0.00346 0.00086 0.00000
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0.00086 0.00017 0.00000
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0.00000 0.00000 0.00115
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15 interaction with atom 2 cell 168
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with coordinates 5.577808E+00 -3.220349E+00 4.409062E+00
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and distance 7.805281E+00
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0.0014917293830762 -0.0002001452134016 0.0015960058750224
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-0.0002001015209867 0.0012606467093092 -0.0009214989861039
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0.0015963727963070 -0.0009216213845741 0.0020164938100047
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Trace 0.00477
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Transformation to local coordinates
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First local vector : 0.714620 -0.412586 0.564882
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Second local vector : -0.489200 0.282445 0.825172
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Third local vector : -0.500002 -0.866024 0.000004
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0.00346 0.00086 0.00000
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0.00086 0.00017 0.00000
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0.00000 0.00000 0.00115
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16 interaction with atom 2 cell 83
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with coordinates -5.577808E+00 -3.220349E+00 -4.409062E+00
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and distance 7.805281E+00
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0.0014917293838110 0.0002001855027458 0.0015963098158566
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0.0002000616338805 0.0012606467076770 0.0009216625461152
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0.0015960688502228 0.0009214582220256 0.0020164938087929
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Trace 0.00477
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Transformation to local coordinates
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First local vector : -0.714620 -0.412586 -0.564882
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Second local vector : 0.489223 0.282405 -0.825172
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Third local vector : 0.499980 -0.866037 0.000034
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0.00346 0.00086 0.00000
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0.00086 0.00017 0.00000
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0.00000 0.00000 0.00115
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17 interaction with atom 2 cell 84
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with coordinates -5.577808E+00 -3.220349E+00 4.409062E+00
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and distance 7.805281E+00
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0.0014917293835427 0.0002001855023122 -0.0015961079231230
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0.0002000616334469 0.0012606467079285 -0.0009215458987570
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-0.0015962703413047 -0.0009215744684219 0.0020164938088509
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Trace 0.00477
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Transformation to local coordinates
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First local vector : -0.714620 -0.412586 0.564882
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Second local vector : 0.489223 0.282405 0.825172
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Third local vector : -0.499980 0.866037 0.000034
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0.00346 0.00086 0.00000
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0.00086 0.00017 0.00000
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0.00000 0.00000 0.00115
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18 interaction with atom 2 cell 181
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with coordinates -5.572507E-10 6.440698E+00 -4.409062E+00
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and distance 7.805281E+00
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0.0011451053708225 -0.0000000217472937 -0.0000000766046541
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0.0000000219451212 0.0016072707216321 -0.0018433318776388
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0.0000000768077909 -0.0018429090643505 0.0020164938099932
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Trace 0.00477
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Transformation to local coordinates
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First local vector : 0.000000 0.825172 -0.564882
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Second local vector : -0.000029 -0.564882 -0.825172
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Third local vector : -1.000000 0.000017 0.000024
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0.00346 0.00086 0.00000
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0.00086 0.00017 0.00000
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0.00000 0.00000 0.00115
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19 interaction with atom 2 cell 182
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with coordinates -5.572507E-10 6.440698E+00 4.409062E+00
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and distance 7.805281E+00
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0.0011451053713315 -0.0000000217472977 0.0000000768046602
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0.0000000219451173 0.0016072707211165 0.0018430991829176
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-0.0000000766077847 0.0018431421571390 0.0020164938100512
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Trace 0.00477
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Transformation to local coordinates
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First local vector : 0.000000 0.825172 0.564882
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Second local vector : -0.000030 -0.564882 0.825172
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Third local vector : 1.000000 -0.000017 0.000024
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0.00346 0.00086 0.00000
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0.00086 0.00017 0.00000
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0.00000 0.00000 0.00115
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20 interaction with atom 1 cell 174
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with coordinates -5.572235E-10 -1.141124E-09 -8.818124E+00
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and distance 8.818124E+00
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0.0018107107661967 0.0000000000999969 0.0000000001000003
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0.0000000000999970 0.0018107107661711 0.0000000000999995
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0.0000000000999997 0.0000000001000005 -0.0086817519543221
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Trace -0.00506
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Transformation to local coordinates
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First local vector : 0.000000 0.000000 -1.000000
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Second local vector : 1.000000 0.000000 0.000000
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Third local vector : 0.000000 -1.000000 0.000000
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-0.00868 0.00000 0.00000
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0.00000 0.00181 0.00000
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0.00000 0.00000 0.00181
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|
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21 interaction with atom 1 cell 176
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with coordinates -5.572235E-10 -1.141124E-09 8.818124E+00
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and distance 8.818124E+00
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0.0018107107661967 0.0000000000999969 0.0000000000999997
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0.0000000000999970 0.0018107107661711 0.0000000001000005
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0.0000000001000003 0.0000000000999995 -0.0086817519543221
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Trace -0.00506
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Transformation to local coordinates
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First local vector : 0.000000 0.000000 1.000000
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Second local vector : 1.000000 0.000000 0.000000
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Third local vector : 0.000000 1.000000 0.000000
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-0.00868 0.00000 0.00000
|
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0.00000 0.00181 0.00000
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0.00000 0.00000 0.00181
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22 interaction with atom 2 cell 118
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with coordinates 2.788904E+00 -8.050872E+00 -4.409062E+00
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and distance 9.593454E+00
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-0.0002077402757572 0.0001170893490306 0.0004652985144599
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0.0001166452249004 -0.0000666762436721 -0.0005871854717116
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0.0004652431804347 -0.0005869014332966 -0.0000240143344700
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Trace -0.00030
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Transformation to local coordinates
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First local vector : 0.290709 -0.839205 -0.459591
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Second local vector : -0.393749 -0.542706 0.741911
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Third local vector : -0.872038 -0.034717 -0.488206
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-0.00070 0.00043 0.00000
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0.00043 0.00019 -0.00036
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0.00000 -0.00036 0.00022
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23 interaction with atom 2 cell 119
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with coordinates 2.788904E+00 -8.050872E+00 4.409062E+00
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and distance 9.593454E+00
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-0.0002077402759813 0.0001166889169778 -0.0004653397537557
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0.0001170456562789 -0.0000666762435120 0.0005870860340217
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-0.0004652015394226 0.0005870012719288 -0.0000240143346155
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Trace -0.00030
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Transformation to local coordinates
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First local vector : 0.290709 -0.839205 0.459591
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Second local vector : -0.394392 -0.542732 -0.741550
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Third local vector : 0.871747 0.034316 -0.488753
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-0.00070 0.00043 0.00000
|
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0.00043 0.00019 0.00036
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0.00000 0.00036 0.00022
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24 interaction with atom 2 cell 76
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with coordinates -2.788904E+00 -8.050872E+00 -4.409062E+00
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and distance 9.593454E+00
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-0.0002077402775601 -0.0001170891504345 -0.0004652860572076
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-0.0001166450263043 -0.0000666762456991 -0.0005871063528939
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-0.0004652552330448 -0.0005869805556947 -0.0000240143383739
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Trace -0.00030
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Transformation to local coordinates
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|
First local vector : -0.290709 -0.839205 -0.459591
|
|
Second local vector : 0.393827 -0.542709 0.741867
|
|
Third local vector : -0.872003 0.034668 0.488272
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
25 interaction with atom 2 cell 77
|
|
with coordinates -2.788904E+00 -8.050872E+00 4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0002077402777852 -0.0001166887183769 0.0004653276964995
|
|
-0.0001170454576781 -0.0000666762455280 0.0005870069152170
|
|
0.0004652139920280 0.0005870803943388 -0.0000240143385194
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.290709 -0.839205 0.459591
|
|
Second local vector : 0.394470 -0.542735 -0.741507
|
|
Third local vector : 0.871712 -0.034268 0.488819
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
26 interaction with atom 2 cell 223
|
|
with coordinates 5.577808E+00 6.440698E+00 -4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322975485 0.0000028710869875 0.0002758564700534
|
|
0.0000024269628569 -0.0002736842168539 0.0006964266659090
|
|
0.0002756622404192 0.0006964896665262 -0.0000240143308381
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.581418 0.671364 -0.459591
|
|
Second local vector : 0.666965 -0.069792 0.741813
|
|
Third local vector : 0.465951 -0.737835 -0.488355
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
27 interaction with atom 2 cell 224
|
|
with coordinates 5.577808E+00 6.440698E+00 4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322977726 0.0000024706556058 -0.0002757492616417
|
|
0.0000028273949073 -0.0002736842166838 -0.0006964125345404
|
|
-0.0002757690505189 -0.0006965033968655 -0.0000240143309836
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.581418 0.671364 0.459591
|
|
Second local vector : 0.667309 -0.070336 -0.741452
|
|
Third local vector : -0.465459 0.737783 -0.488902
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
28 interaction with atom 2 cell 139
|
|
with coordinates -5.577808E+00 6.440698E+00 -4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322992764 -0.0000028271936453 -0.0002757918090212
|
|
-0.0000024704543449 -0.0002736842201213 0.0006963570321118
|
|
-0.0002757265038397 0.0006965592962508 -0.0000240143344259
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.581418 0.671364 -0.459591
|
|
Second local vector : -0.667057 -0.069936 0.741717
|
|
Third local vector : 0.465820 0.737821 0.488500
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
29 interaction with atom 2 cell 140
|
|
with coordinates -5.577808E+00 6.440698E+00 4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322995066 -0.0000024267622633 0.0002756850006054
|
|
-0.0000028708863942 -0.0002736842199552 -0.0006963429007546
|
|
0.0002758337139353 -0.0006965730266027 -0.0000240143345714
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.581418 0.671364 0.459591
|
|
Second local vector : -0.667400 -0.070480 -0.741357
|
|
Third local vector : -0.465328 -0.737769 0.489047
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00018 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
30 interaction with atom 2 cell 216
|
|
with coordinates 8.366712E+00 1.610174E+00 -4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522007476 0.0001193378404467 0.0007411359771677
|
|
0.0001196945797475 -0.0000712643136655 -0.0001093930070820
|
|
0.0007409242365093 -0.0001094358183958 -0.0000240143308207
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.872127 0.167841 -0.459591
|
|
Second local vector : 0.273080 0.612431 0.741860
|
|
Third local vector : 0.405982 -0.772501 0.488283
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
31 interaction with atom 2 cell 217
|
|
with coordinates 8.366712E+00 1.610174E+00 4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522003866 0.0001197382721593 -0.0007410702080457
|
|
0.0001192941480280 -0.0000712643140805 0.0001094789134059
|
|
-0.0007409896055900 0.0001093503101060 -0.0000240143309662
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.872127 0.167841 0.459591
|
|
Second local vector : 0.272781 0.613000 -0.741499
|
|
Third local vector : -0.406183 0.772049 0.488830
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
32 interaction with atom 2 cell 90
|
|
with coordinates -8.366712E+00 1.610174E+00 -4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522076688 -0.0001193376425473 -0.0007409657865540
|
|
-0.0001196943818478 -0.0000712643156043 -0.0001093078271844
|
|
-0.0007410940184912 -0.0001095209883565 -0.0000240143384026
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.872127 0.167841 -0.459591
|
|
Second local vector : -0.272959 0.612662 0.741713
|
|
Third local vector : 0.406064 0.772318 -0.488505
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
33 interaction with atom 2 cell 91
|
|
with coordinates -8.366712E+00 1.610174E+00 4.409062E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522073150 -0.0001197380742554 0.0007409004174370
|
|
-0.0001192939501245 -0.0000712643160122 0.0001093937335085
|
|
0.0007411597875762 0.0001094354800674 -0.0000240143385481
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.872127 0.167841 0.459591
|
|
Second local vector : -0.272659 0.613231 -0.741353
|
|
Third local vector : -0.406265 -0.771866 -0.489052
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00018 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
34 interaction with atom 1 cell 119
|
|
with coordinates -5.572227E-10 -9.661047E+00 0.000000E+00
|
|
and distance 9.661047E+00
|
|
0.0000212411596905 0.0000000000999164 0.0000000001000002
|
|
0.0000000000999167 -0.0006938822778716 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 -0.0002633672486616
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -1.000000 0.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
35 interaction with atom 1 cell 231
|
|
with coordinates -5.572227E-10 9.661047E+00 0.000000E+00
|
|
and distance 9.661047E+00
|
|
0.0000209725634078 0.0000000000999164 0.0000000000999999
|
|
0.0000000000999167 -0.0006937927457774 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 -0.0002633672486616
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 1.000000 0.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
36 interaction with atom 1 cell 84
|
|
with coordinates -8.366712E+00 -4.830523E+00 0.000000E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014185642 -0.0003095023577763 0.0000000000999998
|
|
-0.0003095023577763 -0.0001577187638118 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 -0.0002633672486619
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.866025 -0.500000 0.000000
|
|
Second local vector : 0.500000 -0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
37 interaction with atom 1 cell 140
|
|
with coordinates -8.366712E+00 4.830523E+00 0.000000E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014184758 0.0003096576319453 0.0000000001000002
|
|
0.0003096576319456 -0.0001575396997123 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 -0.0002633672486624
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.866025 0.500000 0.000000
|
|
Second local vector : 0.500000 0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
38 interaction with atom 1 cell 210
|
|
with coordinates 8.366712E+00 -4.830523E+00 0.000000E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014184758 0.0003095025578092 0.0000000000999999
|
|
0.0003095025578095 -0.0001577187639007 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 -0.0002633672486624
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.866025 -0.500000 0.000000
|
|
Second local vector : 0.500000 0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
39 interaction with atom 1 cell 266
|
|
with coordinates 8.366712E+00 4.830523E+00 0.000000E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014185642 -0.0003096574319123 0.0000000000999999
|
|
-0.0003096574319124 -0.0001575396996234 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 -0.0002633672486619
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.866025 0.500000 0.000000
|
|
Second local vector : 0.500000 -0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
40 interaction with atom 1 cell 125
|
|
with coordinates -2.788904E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964942 -0.0007407704409434 -0.0004465746456369
|
|
0.0000396511999954 -0.0004511210944099 -0.0001544065026272
|
|
0.0000894732958909 -0.0004640209216700 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 -0.462954 -0.845122
|
|
Second local vector : -0.316542 0.870544 -0.376767
|
|
Third local vector : 0.910142 0.166812 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
41 interaction with atom 1 cell 127
|
|
with coordinates -2.788904E+00 -4.830523E+00 8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964188 -0.0007407704409895 0.0004465748456369
|
|
0.0000396511999509 -0.0004511210944853 0.0001544067026272
|
|
-0.0000894730958909 0.0004640211216700 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 -0.462954 0.845122
|
|
Second local vector : -0.316542 0.870544 0.376767
|
|
Third local vector : -0.910142 -0.166812 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
42 interaction with atom 1 cell 167
|
|
with coordinates 2.788904E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964376 0.0007407706409578 0.0004465748456364
|
|
-0.0000396509999811 -0.0004511210944668 -0.0001544065026267
|
|
-0.0000894730958901 -0.0004640209216708 0.0000416522873777
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 -0.462954 -0.845122
|
|
Second local vector : 0.316542 0.870544 -0.376767
|
|
Third local vector : 0.910142 -0.166812 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
43 interaction with atom 1 cell 169
|
|
with coordinates 2.788904E+00 -4.830523E+00 8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964736 0.0007407706409793 -0.0004465746456364
|
|
-0.0000396509999612 -0.0004511210944309 0.0001544067026267
|
|
0.0000894732958901 0.0004640211216708 0.0000416522873777
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 -0.462954 0.845122
|
|
Second local vector : 0.316542 0.870544 0.376767
|
|
Third local vector : -0.910142 0.166812 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
44 interaction with atom 1 cell 181
|
|
with coordinates -2.788904E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964736 -0.0000396509999604 0.0000895674324301
|
|
0.0007407706409785 -0.0004511210944309 0.0004639484757213
|
|
-0.0004465904906042 0.0001545245502366 0.0000416522873777
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 0.462954 -0.845122
|
|
Second local vector : 0.912185 -0.161139 -0.376767
|
|
Third local vector : -0.310608 -0.871612 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
45 interaction with atom 1 cell 183
|
|
with coordinates -2.788904E+00 4.830523E+00 8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964377 -0.0000396509999820 -0.0000895672324301
|
|
0.0007407706409586 -0.0004511210944668 -0.0004639482757213
|
|
0.0004465906906042 -0.0001545243502366 0.0000416522873777
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 0.462954 0.845122
|
|
Second local vector : 0.912185 -0.161139 0.376767
|
|
Third local vector : 0.310608 0.871612 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
46 interaction with atom 1 cell 223
|
|
with coordinates 2.788904E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964188 0.0000396511999502 -0.0000895672324309
|
|
-0.0007407704409888 -0.0004511210944853 0.0004639484757205
|
|
0.0004465906906047 0.0001545245502371 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 0.462954 -0.845122
|
|
Second local vector : -0.912185 -0.161139 -0.376767
|
|
Third local vector : -0.310608 0.871612 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
47 interaction with atom 1 cell 225
|
|
with coordinates 2.788904E+00 4.830523E+00 8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964942 0.0000396511999963 0.0000895674324309
|
|
-0.0007407704409443 -0.0004511210944099 -0.0004639482757204
|
|
-0.0004465904906046 -0.0001545243502371 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 0.462954 0.845122
|
|
Second local vector : -0.912185 -0.161139 0.376767
|
|
Third local vector : 0.310608 -0.871612 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
48 interaction with atom 1 cell 132
|
|
with coordinates -5.577808E+00 -1.141124E-09 -8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0006535168434559 0.0003902109204727 -0.0003570073132055
|
|
-0.0003902107204663 0.0001560661525452 -0.0003095416730937
|
|
-0.0003571172947146 0.0003094966714338 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.534573 0.000000 -0.845122
|
|
Second local vector : 0.595643 -0.709406 -0.376767
|
|
Third local vector : -0.599535 -0.704800 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
49 interaction with atom 1 cell 134
|
|
with coordinates -5.577808E+00 -1.141124E-09 8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0006535168434478 0.0003902109204670 0.0003570075132055
|
|
-0.0003902107204736 0.0001560661525371 0.0003095418730937
|
|
0.0003571174947146 -0.0003094964714337 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.534573 0.000000 0.845122
|
|
Second local vector : 0.595643 -0.709406 0.376767
|
|
Third local vector : 0.599535 0.704800 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
50 interaction with atom 1 cell 216
|
|
with coordinates 5.577808E+00 -1.141124E-09 -8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0006535168434478 -0.0003902107204727 0.0003570075132068
|
|
0.0003902109204661 0.0001560661525371 -0.0003095416730940
|
|
0.0003571174947133 0.0003094966714334 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.534573 0.000000 -0.845122
|
|
Second local vector : -0.595643 -0.709406 -0.376767
|
|
Third local vector : -0.599535 0.704800 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
51 interaction with atom 1 cell 218
|
|
with coordinates 5.577808E+00 -1.141124E-09 8.818124E+00
|
|
and distance 1.043414E+01
|
|
-0.0006535168434559 -0.0003902107204671 -0.0003570073132068
|
|
0.0003902109204734 0.0001560661525452 0.0003095418730941
|
|
-0.0003571172947133 -0.0003094964714334 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.534573 0.000000 0.845122
|
|
Second local vector : -0.595643 -0.709406 0.376767
|
|
Third local vector : 0.599535 -0.704800 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
52 interaction with atom 1 cell 77
|
|
with coordinates -5.577808E+00 -9.661047E+00 0.000000E+00
|
|
and distance 1.115562E+01
|
|
-0.0002737001665227 -0.0006500158234872 0.0000000000999998
|
|
-0.0005481692926906 -0.0009651146531622 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0002517409510139
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 -0.866025 0.000000
|
|
Second local vector : -0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
53 interaction with atom 1 cell 161
|
|
with coordinates 5.577808E+00 -9.661047E+00 0.000000E+00
|
|
and distance 1.115562E+01
|
|
-0.0002737001665644 0.0006500160235268 0.0000000001000003
|
|
0.0005481694927299 -0.0009651146531185 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 0.0002517409510141
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
54 interaction with atom 1 cell 189
|
|
with coordinates -5.577808E+00 9.661047E+00 0.000000E+00
|
|
and distance 1.115562E+01
|
|
-0.0002734315702818 0.0005480144185942 0.0000000001000003
|
|
0.0006498609493903 -0.0009653832494011 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 0.0002517409510141
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
55 interaction with atom 1 cell 273
|
|
with coordinates 5.577808E+00 9.661047E+00 0.000000E+00
|
|
and distance 1.115562E+01
|
|
-0.0002734315702401 -0.0005480142185546 0.0000000000999999
|
|
-0.0006498607493510 -0.0009653832494448 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0002517409510139
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 0.866025 0.000000
|
|
Second local vector : -0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
56 interaction with atom 1 cell 91
|
|
with coordinates -1.115562E+01 -1.141124E-09 0.000000E+00
|
|
and distance 1.115562E+01
|
|
-0.0013110904926364 0.0000507682911960 0.0000000000999998
|
|
-0.0000510782396005 0.0000722756729429 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0002517409510141
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : -1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 -1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
57 interaction with atom 1 cell 259
|
|
with coordinates 1.115562E+01 -1.141124E-09 0.000000E+00
|
|
and distance 1.115562E+01
|
|
-0.0013110904926364 -0.0000507680913284 0.0000000000999999
|
|
0.0000510784394682 0.0000722756729429 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0002517409510141
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : 1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 -1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
58 interaction with atom 2 cell 160
|
|
with coordinates 8.366712E+00 -8.050872E+00 -4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070171722 -0.0002315226921430 0.0001609404598131
|
|
-0.0002314909753393 0.0004139903097738 -0.0000443268155660
|
|
0.0001607906116727 -0.0000444915961467 -0.0002751984586277
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.673644 -0.648215 -0.354995
|
|
Second local vector : -0.013503 -0.491051 0.871026
|
|
Third local vector : -0.738932 -0.581968 -0.339546
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
59 interaction with atom 2 cell 161
|
|
with coordinates 8.366712E+00 -8.050872E+00 4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070175600 -0.0002314508871907 -0.0001608467286923
|
|
-0.0002315627804453 0.0004139903094355 0.0000445814264173
|
|
-0.0001608839428145 0.0000442373832333 -0.0002751984584949
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.673644 -0.648215 0.354995
|
|
Second local vector : -0.013466 -0.491022 -0.871043
|
|
Third local vector : 0.738933 0.581993 -0.339503
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
60 interaction with atom 2 cell 35
|
|
with coordinates -8.366712E+00 -8.050872E+00 -4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070169370 0.0002315228945859 -0.0001609641155463
|
|
0.0002314911777817 0.0004139903096355 -0.0000443209179596
|
|
-0.0001607665633919 -0.0000444974952498 -0.0002751984586845
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.673644 -0.648215 -0.354995
|
|
Second local vector : 0.013482 -0.491034 0.871036
|
|
Third local vector : -0.738933 0.581983 0.339521
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
61 interaction with atom 2 cell 36
|
|
with coordinates -8.366712E+00 -8.050872E+00 4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070173191 0.0002314510896286 0.0001608707844353
|
|
0.0002315629828836 0.0004139903093029 0.0000445755288143
|
|
0.0001608602945443 0.0000442432823399 -0.0002751984585517
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.673644 -0.648215 0.354995
|
|
Second local vector : 0.013445 -0.491005 -0.871053
|
|
Third local vector : 0.738933 -0.582007 0.339478
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
62 interaction with atom 2 cell 188
|
|
with coordinates -2.788904E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536012078 -0.0002172749653633 0.0000420935328423
|
|
-0.0002173868586176 0.0004385437256623 0.0001614264837620
|
|
0.0000418529276309 0.0001616101278788 -0.0002751984586656
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.224548 0.907500 -0.354995
|
|
Second local vector : -0.432192 0.233760 0.870957
|
|
Third local vector : 0.873377 0.348998 0.339724
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
63 interaction with atom 2 cell 189
|
|
with coordinates -2.788904E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536009981 -0.0002173467701244 -0.0000418262410174
|
|
-0.0002173150533203 0.0004385437259214 -0.0001614724888683
|
|
-0.0000421198212436 -0.0001615637217743 -0.0002751984585328
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.224548 0.907500 0.354995
|
|
Second local vector : -0.432149 0.233777 -0.870974
|
|
Third local vector : -0.873399 -0.348986 0.339681
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
64 interaction with atom 2 cell 230
|
|
with coordinates 2.788904E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536033180 0.0002172751641164 -0.0000420901783763
|
|
0.0002173870573711 0.0004385437284011 0.0001615467985016
|
|
-0.0000418558778301 0.0001614898167850 -0.0002751984550255
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.224548 0.907500 -0.354995
|
|
Second local vector : 0.432081 0.233805 0.871000
|
|
Third local vector : 0.873432 -0.348968 -0.339613
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
65 interaction with atom 2 cell 231
|
|
with coordinates 2.788904E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536030963 0.0002173469688740 0.0000418232865478
|
|
0.0002173152520695 0.0004385437286620 -0.0001615928036079
|
|
0.0000421231714395 -0.0001614434106816 -0.0002751984548927
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.224548 0.907500 0.354995
|
|
Second local vector : 0.432037 0.233822 -0.871017
|
|
Third local vector : -0.873454 0.348956 -0.339570
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
66 interaction with atom 2 cell 209
|
|
with coordinates 1.115562E+01 -3.220349E+00 -4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353730487 -0.0000141599635594 0.0001188143246539
|
|
-0.0000141916803636 0.0000375619586404 -0.0001171657513029
|
|
0.0001189704880314 -0.0001170518446379 -0.0002751984550356
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.898192 -0.259286 -0.354995
|
|
Second local vector : 0.418521 0.257293 0.870999
|
|
Third local vector : -0.134500 -0.930898 0.339615
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
67 interaction with atom 2 cell 210
|
|
with coordinates 1.115562E+01 -3.220349E+00 4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353729534 -0.0000142317689339 -0.0001189876853671
|
|
-0.0000141198756789 0.0000375619587751 0.0001169577455528
|
|
-0.0001187967255704 0.0001172602514424 -0.0002751984549028
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.898192 -0.259286 0.354995
|
|
Second local vector : 0.418515 0.257247 -0.871016
|
|
Third local vector : 0.134521 0.930911 0.339572
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
68 interaction with atom 2 cell 42
|
|
with coordinates -1.115562E+01 -3.220349E+00 -4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353747677 0.0000141200763013 -0.0001187724951070
|
|
0.0000142319695561 0.0000375619518327 -0.0001172027837140
|
|
-0.0001190119209428 -0.0001170148261515 -0.0002751984586728
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.898192 -0.259286 -0.354995
|
|
Second local vector : -0.418532 0.257363 0.870974
|
|
Third local vector : -0.134469 0.930879 -0.339681
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
69 interaction with atom 2 cell 43
|
|
with coordinates -1.115562E+01 -3.220349E+00 4.409062E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353746786 0.0000141918816753 0.0001189462558149
|
|
0.0000141601648707 0.0000375619519712 0.0001169947779680
|
|
0.0001188385584763 0.0001172232329601 -0.0002751984585401
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.898192 -0.259286 0.354995
|
|
Second local vector : -0.418525 0.257316 -0.870991
|
|
Third local vector : 0.134490 -0.930892 -0.339637
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
70 interaction with atom 1 cell 118
|
|
with coordinates -5.572227E-10 -9.661047E+00 -8.818124E+00
|
|
and distance 1.308033E+01
|
|
-0.0000195534614044 0.0000000001000093 0.0000000001000000
|
|
0.0000000001000095 0.0000740869160195 0.0000790283000693
|
|
0.0000000001000007 -0.0000421962022051 0.0000680139153468
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.738593 -0.674151
|
|
Second local vector : 0.000000 0.674151 -0.738593
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
71 interaction with atom 1 cell 120
|
|
with coordinates -5.572227E-10 -9.661047E+00 8.818124E+00
|
|
and distance 1.308033E+01
|
|
-0.0000195534613571 0.0000000000999847 0.0000000001000001
|
|
0.0000000000999849 0.0000740869159794 -0.0000790281000693
|
|
0.0000000000999993 0.0000421964022051 0.0000680139153484
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.738593 0.674151
|
|
Second local vector : 0.000000 0.674151 0.738593
|
|
Third local vector : -1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
72 interaction with atom 1 cell 230
|
|
with coordinates -5.572227E-10 9.661047E+00 -8.818124E+00
|
|
and distance 1.308033E+01
|
|
-0.0000194491867340 0.0000000000999848 0.0000000000999993
|
|
0.0000000000999849 0.0000740521577717 0.0000420170036899
|
|
0.0000000001000001 -0.0000791262476120 0.0000680139153484
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.738593 -0.674151
|
|
Second local vector : 0.000000 0.674151 0.738593
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
73 interaction with atom 1 cell 232
|
|
with coordinates -5.572227E-10 9.661047E+00 8.818124E+00
|
|
and distance 1.308033E+01
|
|
-0.0000194491867813 0.0000000001000093 0.0000000001000007
|
|
0.0000000001000095 0.0000740521578118 -0.0000420168036899
|
|
0.0000000001000000 0.0000791264476119 0.0000680139153468
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.738593 0.674151
|
|
Second local vector : 0.000000 0.674151 -0.738593
|
|
Third local vector : -1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
74 interaction with atom 1 cell 83
|
|
with coordinates -8.366712E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216602 0.0000404873698294 -0.0000363876059838
|
|
0.0000404873698294 0.0000039261493783 -0.0000210083518457
|
|
0.0000685255271405 0.0000395632738055 0.0000680139153485
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 -0.369297 -0.674151
|
|
Second local vector : -0.583832 -0.337076 0.738593
|
|
Third local vector : -0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
75 interaction with atom 1 cell 85
|
|
with coordinates -8.366712E+00 -4.830523E+00 8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216459 0.0000404873698369 0.0000363878059838
|
|
0.0000404873698369 0.0000039261493852 0.0000210085518457
|
|
-0.0000685253271405 -0.0000395630738055 0.0000680139153469
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 -0.369297 0.674151
|
|
Second local vector : -0.583832 -0.337076 -0.738593
|
|
Third local vector : 0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
76 interaction with atom 1 cell 139
|
|
with coordinates -8.366712E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216329 -0.0000405473728026 0.0000684405288747
|
|
-0.0000405473728025 0.0000038566329828 -0.0000395140000340
|
|
-0.0000365429696562 0.0000210982511021 0.0000680139153472
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 0.369297 -0.674151
|
|
Second local vector : 0.583832 -0.337076 -0.738593
|
|
Third local vector : -0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
77 interaction with atom 1 cell 141
|
|
with coordinates -8.366712E+00 4.830523E+00 8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216785 -0.0000405473728262 -0.0000684403288747
|
|
-0.0000405473728260 0.0000038566329445 0.0000395142000340
|
|
0.0000365431696562 -0.0000210980511020 0.0000680139153488
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 0.369297 0.674151
|
|
Second local vector : 0.583832 -0.337076 0.738593
|
|
Third local vector : 0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
78 interaction with atom 1 cell 209
|
|
with coordinates 8.366712E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216785 -0.0000404871698444 0.0000363878059846
|
|
-0.0000404871698443 0.0000039261493599 -0.0000210083518445
|
|
-0.0000685253271399 0.0000395632738053 0.0000680139153488
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 -0.369297 -0.674151
|
|
Second local vector : 0.583832 -0.337076 0.738593
|
|
Third local vector : -0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
79 interaction with atom 1 cell 211
|
|
with coordinates 8.366712E+00 -4.830523E+00 8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216329 -0.0000404871698209 -0.0000363876059847
|
|
-0.0000404871698208 0.0000039261493982 0.0000210085518445
|
|
0.0000685255271400 -0.0000395630738053 0.0000680139153472
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 -0.369297 0.674151
|
|
Second local vector : 0.583832 -0.337076 -0.738593
|
|
Third local vector : 0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
80 interaction with atom 1 cell 265
|
|
with coordinates 8.366712E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216459 0.0000405475728186 -0.0000684403288753
|
|
0.0000405475728186 0.0000038566329698 -0.0000395140000342
|
|
0.0000365431696553 0.0000210982511033 0.0000680139153469
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 0.369297 -0.674151
|
|
Second local vector : -0.583832 -0.337076 -0.738593
|
|
Third local vector : -0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
81 interaction with atom 1 cell 267
|
|
with coordinates 8.366712E+00 4.830523E+00 8.818124E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216602 0.0000405475728111 0.0000684405288753
|
|
0.0000405475728111 0.0000038566329629 0.0000395142000342
|
|
-0.0000365429696553 -0.0000210980511032 0.0000680139153485
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 0.369297 0.674151
|
|
Second local vector : -0.583832 -0.337076 0.738593
|
|
Third local vector : 0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
82 interaction with atom 2 cell 124
|
|
with coordinates -5.572507E-10 -3.220349E+00 -1.322719E+01
|
|
and distance 1.361356E+01
|
|
0.0000058361444162 -0.0000000199440519 0.0000000911498364
|
|
0.0000000201441732 -0.0000881646670995 0.0003350513687999
|
|
-0.0000000909493353 0.0003350095956838 0.0004432736036423
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.236554 -0.971618
|
|
Second local vector : 0.000477 -0.971618 0.236554
|
|
Third local vector : -1.000000 -0.000464 0.000113
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
83 interaction with atom 2 cell 127
|
|
with coordinates -5.572507E-10 -3.220349E+00 1.322719E+01
|
|
and distance 1.361356E+01
|
|
0.0000058361440644 -0.0000000199440514 -0.0000000909498417
|
|
0.0000000201441741 -0.0000881646578090 -0.0003349923803183
|
|
0.0000000911493297 -0.0003350681621803 0.0004432736111224
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.236554 0.971618
|
|
Second local vector : 0.000477 -0.971618 -0.236554
|
|
Third local vector : 1.000000 0.000464 0.000113
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
84 interaction with atom 2 cell 173
|
|
with coordinates 2.788904E+00 1.610174E+00 -1.322719E+01
|
|
and distance 1.361356E+01
|
|
-0.0000646644641600 -0.0000406834013383 -0.0002900735858074
|
|
-0.0000407234895636 -0.0000176640585670 -0.0001676532295573
|
|
-0.0002902158588481 -0.0001673769522458 0.0004432736031643
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.204862 0.118277 -0.971618
|
|
Second local vector : 0.841862 0.485088 0.236554
|
|
Third local vector : 0.499299 -0.866430 -0.000197
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
85 interaction with atom 2 cell 131
|
|
with coordinates -2.788904E+00 1.610174E+00 -1.322719E+01
|
|
and distance 1.361356E+01
|
|
-0.0000646644643725 0.0000406836011796 0.0002901670136598
|
|
0.0000407236894051 -0.0000176640583139 -0.0001675927951928
|
|
0.0002901228300868 -0.0001674373877229 0.0004432736036404
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : -0.204862 0.118277 -0.971618
|
|
Second local vector : -0.841588 0.485563 0.236554
|
|
Third local vector : 0.499760 0.866164 0.000067
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
86 interaction with atom 2 cell 134
|
|
with coordinates -2.788904E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.361356E+01
|
|
-0.0000646644574943 0.0000406835970063 -0.0002901159013469
|
|
0.0000407236852313 -0.0000176640562533 0.0001675636009527
|
|
-0.0002901735233715 0.0001674669709715 0.0004432736111206
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : -0.204862 0.118277 0.971618
|
|
Second local vector : -0.841588 0.485563 -0.236554
|
|
Third local vector : -0.499761 -0.866164 0.000067
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
87 interaction with atom 2 cell 176
|
|
with coordinates 2.788904E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.361356E+01
|
|
-0.0000646644572788 -0.0000406833971681 0.0002900228734953
|
|
-0.0000407234853934 -0.0000176640565195 0.0001676240353255
|
|
0.0002902669521324 0.0001674065355024 0.0004432736106445
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.204862 0.118277 0.971618
|
|
Second local vector : 0.841862 0.485088 -0.236554
|
|
Third local vector : -0.499299 0.866430 -0.000197
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
88 interaction with atom 2 cell 69
|
|
with coordinates -5.572503E-10 -1.288140E+01 -4.409062E+00
|
|
and distance 1.361507E+01
|
|
0.0000148813121580 0.0000000019012465 0.0000000103168022
|
|
-0.0000000017029431 -0.0002927304255358 -0.0000326056802797
|
|
-0.0000000101136534 -0.0000327135030449 0.0000572041611662
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.946113 -0.323837
|
|
Second local vector : 0.000062 0.323837 -0.946113
|
|
Third local vector : 1.000000 -0.000020 0.000058
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
89 interaction with atom 2 cell 70
|
|
with coordinates -5.572503E-10 -1.288140E+01 4.409062E+00
|
|
and distance 1.361507E+01
|
|
0.0000148813125789 0.0000000019012506 -0.0000000101168003
|
|
-0.0000000017029390 -0.0002927304258862 0.0000327381259733
|
|
0.0000000103136558 0.0000325814552358 0.0000572041611994
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.946113 0.323837
|
|
Second local vector : 0.000062 0.323837 0.946113
|
|
Third local vector : -1.000000 0.000020 0.000058
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
90 interaction with atom 2 cell 265
|
|
with coordinates 1.115562E+01 6.440698E+00 -4.409062E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274947121 -0.0001332451828749 0.0000282338205713
|
|
-0.0001331541938555 -0.0000620216268641 0.0000162508949535
|
|
0.0000283346212198 0.0000164089961123 0.0000572041552083
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.819358 0.473056 -0.323837
|
|
Second local vector : -0.280101 -0.162525 -0.946113
|
|
Third local vector : -0.500196 0.865912 -0.000662
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
91 interaction with atom 2 cell 266
|
|
with coordinates 1.115562E+01 6.440698E+00 4.409062E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274948780 -0.0001332451832153 -0.0000283481487050
|
|
-0.0001331541941959 -0.0000620216266378 -0.0000163168178015
|
|
-0.0000282198912613 -0.0000163426722092 0.0000572041552416
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.819358 0.473056 0.323837
|
|
Second local vector : -0.280100 -0.162526 0.946113
|
|
Third local vector : 0.500197 -0.865912 -0.000663
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
92 interaction with atom 2 cell 97
|
|
with coordinates -1.115562E+01 6.440698E+00 -4.409062E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274914492 0.0001332016915587 -0.0000281537824431
|
|
0.0001331980873691 -0.0000620216219246 0.0000163209071079
|
|
-0.0000284142625414 0.0000163389851195 0.0000572041611708
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : -0.819358 0.473056 -0.323837
|
|
Second local vector : 0.280554 -0.161739 -0.946113
|
|
Third local vector : -0.499942 -0.866059 -0.000196
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
93 interaction with atom 2 cell 98
|
|
with coordinates -1.115562E+01 6.440698E+00 4.409062E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274916175 0.0001332016919031 0.0000282685105707
|
|
0.0001331980877135 -0.0000620216216858 -0.0000163868299469
|
|
0.0000282999325768 -0.0000162726612066 0.0000572041612041
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : -0.819358 0.473056 0.323837
|
|
Second local vector : 0.280554 -0.161739 0.946113
|
|
Third local vector : 0.499942 0.866059 -0.000196
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
94 interaction with atom 1 cell 76
|
|
with coordinates -5.577808E+00 -9.661047E+00 -8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000454878784616 0.0000380855689843 -0.0000317339554385
|
|
-0.0001783732448066 -0.0001266221541973 -0.0000936817636245
|
|
-0.0000652389165364 -0.0000743716698734 -0.0000941922132899
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 -0.679401 -0.620123
|
|
Second local vector : 0.899729 -0.423633 -0.104986
|
|
Third local vector : -0.191377 -0.599124 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
95 interaction with atom 1 cell 78
|
|
with coordinates -5.577808E+00 -9.661047E+00 8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000454878785075 0.0000380855690104 0.0000317341554385
|
|
-0.0001783732447803 -0.0001266221541514 0.0000936819636245
|
|
0.0000652391165364 0.0000743718698734 -0.0000941922132899
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 -0.679401 0.620123
|
|
Second local vector : 0.899729 -0.423633 0.104986
|
|
Third local vector : 0.191377 0.599124 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
96 interaction with atom 1 cell 160
|
|
with coordinates 5.577808E+00 -9.661047E+00 -8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000454878785023 -0.0000380853689852 0.0000317341554385
|
|
0.0001783734448055 -0.0001266221541569 -0.0000936817636239
|
|
0.0000652391165370 -0.0000743716698738 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 -0.679401 -0.620123
|
|
Second local vector : -0.899729 -0.423633 -0.104986
|
|
Third local vector : -0.191377 0.599124 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
97 interaction with atom 1 cell 162
|
|
with coordinates 5.577808E+00 -9.661047E+00 8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000454878784682 -0.0000380853690048 -0.0000317339554385
|
|
0.0001783734447857 -0.0001266221541910 0.0000936819636239
|
|
-0.0000652389165370 0.0000743718698738 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 -0.679401 0.620123
|
|
Second local vector : -0.899729 -0.423633 0.104986
|
|
Third local vector : 0.191377 -0.599124 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
98 interaction with atom 1 cell 188
|
|
with coordinates -5.577808E+00 9.661047E+00 -8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000455921530913 0.0001784336477676 -0.0000652637460537
|
|
-0.0000380251660233 -0.0001265178795679 0.0000743235299864
|
|
-0.0000317882337674 0.0000936846305753 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 0.679401 -0.620123
|
|
Second local vector : -0.816741 -0.567372 -0.104986
|
|
Third local vector : -0.423169 0.465299 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
99 interaction with atom 1 cell 190
|
|
with coordinates -5.577808E+00 9.661047E+00 8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000455921531254 0.0001784336477872 0.0000652639460537
|
|
-0.0000380251660035 -0.0001265178795338 -0.0000743233299864
|
|
0.0000317884337674 -0.0000936844305753 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 0.679401 0.620123
|
|
Second local vector : -0.816741 -0.567372 0.104986
|
|
Third local vector : 0.423169 -0.465299 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
100 interaction with atom 1 cell 272
|
|
with coordinates 5.577808E+00 9.661047E+00 -8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000455921531306 -0.0001784334477620 0.0000652639460531
|
|
0.0000380253660287 -0.0001265178795283 0.0000743235299861
|
|
0.0000317884337673 0.0000936846305759 -0.0000941922132899
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 0.679401 -0.620123
|
|
Second local vector : 0.816741 -0.567372 -0.104986
|
|
Third local vector : -0.423169 -0.465299 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
101 interaction with atom 1 cell 274
|
|
with coordinates 5.577808E+00 9.661047E+00 8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0000455921530847 -0.0001784334477881 -0.0000652637460531
|
|
0.0000380253660024 -0.0001265178795742 -0.0000743233299861
|
|
-0.0000317882337673 -0.0000936844305759 -0.0000941922132899
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 0.679401 0.620123
|
|
Second local vector : 0.816741 -0.567372 0.104986
|
|
Third local vector : 0.423169 0.465299 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
102 interaction with atom 1 cell 90
|
|
with coordinates -1.115562E+01 -1.141124E-09 -8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0001670850174080 -0.0001081691039081 -0.0000969978014914
|
|
0.0001082897098826 -0.0000050250152525 0.0000193585336373
|
|
-0.0000970272503045 -0.0000193126607016 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.784504 0.000000 -0.620123
|
|
Second local vector : 0.082988 0.991005 -0.104986
|
|
Third local vector : 0.614545 -0.133825 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
103 interaction with atom 1 cell 92
|
|
with coordinates -1.115562E+01 -1.141124E-09 8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0001670850173848 -0.0001081691039217 0.0000969980014914
|
|
0.0001082897098688 -0.0000050250152757 -0.0000193583336373
|
|
0.0000970274503045 0.0000193128607016 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.784504 0.000000 0.620123
|
|
Second local vector : 0.082988 0.991005 0.104986
|
|
Third local vector : -0.614545 0.133825 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
104 interaction with atom 1 cell 258
|
|
with coordinates 1.115562E+01 -1.141124E-09 -8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0001670850173848 0.0001081693039056 0.0000969980014924
|
|
-0.0001082895098853 -0.0000050250152757 0.0000193585336375
|
|
0.0000970274503035 -0.0000193126607014 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.784504 0.000000 -0.620123
|
|
Second local vector : -0.082988 0.991005 -0.104986
|
|
Third local vector : 0.614545 0.133825 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
105 interaction with atom 1 cell 260
|
|
with coordinates 1.115562E+01 -1.141124E-09 8.818124E+00
|
|
and distance 1.421995E+01
|
|
-0.0001670850174080 0.0001081693039192 -0.0000969978014924
|
|
-0.0001082895098715 -0.0000050250152525 -0.0000193583336375
|
|
-0.0000970272503035 0.0000193128607014 -0.0000941922132897
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.784504 0.000000 0.620123
|
|
Second local vector : -0.082988 0.991005 0.104986
|
|
Third local vector : -0.614545 -0.133825 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
106 interaction with atom 2 cell 166
|
|
with coordinates 5.577808E+00 -3.220349E+00 -1.322719E+01
|
|
and distance 1.471194E+01
|
|
0.0000474489207328 -0.0000779037742159 -0.0000925637766896
|
|
-0.0000778600818010 -0.0000424814985402 0.0000533971568193
|
|
-0.0000927445448491 0.0000535909669968 -0.0000414270758695
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.379135 -0.218894 -0.899079
|
|
Second local vector : 0.778438 -0.449863 0.437787
|
|
Third local vector : -0.500291 -0.865857 -0.000164
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
107 interaction with atom 2 cell 169
|
|
with coordinates 5.577808E+00 -3.220349E+00 1.322719E+01
|
|
and distance 1.471194E+01
|
|
0.0000474489187374 -0.0000779037736348 0.0000929099770819
|
|
-0.0000778600812199 -0.0000424814998737 -0.0000535967202406
|
|
0.0000923987501701 -0.0000533910068779 -0.0000414270783000
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.379135 -0.218894 0.899079
|
|
Second local vector : 0.778437 -0.449864 -0.437787
|
|
Third local vector : 0.500292 0.865857 -0.000164
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
108 interaction with atom 2 cell 82
|
|
with coordinates -5.577808E+00 -3.220349E+00 -1.322719E+01
|
|
and distance 1.471194E+01
|
|
0.0000474489209750 0.0000779440622836 0.0000924617248366
|
|
0.0000778201934182 -0.0000424814987904 0.0000533502430971
|
|
0.0000928469960982 0.0000536378820797 -0.0000414270756009
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : -0.379135 -0.218894 -0.899079
|
|
Second local vector : -0.778404 -0.449922 0.437787
|
|
Third local vector : -0.500344 0.865827 0.000193
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
109 interaction with atom 2 cell 85
|
|
with coordinates -5.577808E+00 -3.220349E+00 1.322719E+01
|
|
and distance 1.471194E+01
|
|
0.0000474489189606 0.0000779440617026 -0.0000928075252250
|
|
0.0000778201928372 -0.0000424815001148 -0.0000535498065189
|
|
-0.0000925008014160 -0.0000534379219613 -0.0000414270780314
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : -0.379135 -0.218894 0.899079
|
|
Second local vector : -0.778403 -0.449923 -0.437787
|
|
Third local vector : 0.500345 -0.865826 0.000194
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
110 interaction with atom 2 cell 180
|
|
with coordinates -5.572507E-10 6.440698E+00 -1.322719E+01
|
|
and distance 1.471194E+01
|
|
-0.0000874467084814 -0.0000000217461456 0.0000000768064336
|
|
0.0000000219462694 0.0000924141306763 -0.0001066931030056
|
|
-0.0000000766060115 -0.0001072825460799 -0.0000414270758735
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.437787 -0.899079
|
|
Second local vector : 0.000660 0.899078 0.437787
|
|
Third local vector : 1.000000 -0.000594 -0.000289
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
111 interaction with atom 2 cell 183
|
|
with coordinates -5.572507E-10 6.440698E+00 1.322719E+01
|
|
and distance 1.471194E+01
|
|
-0.0000874467094633 -0.0000000217461496 -0.0000000766064396
|
|
0.0000000219462654 0.0000924141283294 0.0001070928298536
|
|
0.0000000768060051 0.0001068832258467 -0.0000414270783039
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.437787 0.899079
|
|
Second local vector : 0.000662 0.899078 -0.437787
|
|
Third local vector : -1.000000 0.000596 -0.000290
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
112 interaction with atom 2 cell 111
|
|
with coordinates 5.577808E+00 -1.288140E+01 -4.409062E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186826314 0.0000811833741046 -0.0000474966455068
|
|
0.0000815156049804 -0.0001114477933314 0.0000618404328017
|
|
-0.0000469070979012 0.0000615111100553 -0.0000259799061368
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.379099 -0.875491 -0.299664
|
|
Second local vector : -0.124016 0.272846 -0.954031
|
|
Third local vector : 0.917008 0.398835 -0.005139
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
113 interaction with atom 2 cell 112
|
|
with coordinates 5.577808E+00 -1.288140E+01 4.409062E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186824552 0.0000815120011556 0.0000470837060191
|
|
0.0000811869786586 -0.0001114477931389 -0.0000615271931957
|
|
0.0000473204355080 -0.0000618239486303 -0.0000259799061110
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.379099 -0.875491 0.299664
|
|
Second local vector : -0.120349 0.274439 0.954044
|
|
Third local vector : -0.917497 -0.397741 -0.001326
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
114 interaction with atom 2 cell 28
|
|
with coordinates -5.577808E+00 -1.288140E+01 -4.409062E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186809461 -0.0000811867772492 0.0000475100746274
|
|
-0.0000815117997453 -0.0001114477963167 0.0000618310773030
|
|
0.0000468940655554 0.0000615204601697 -0.0000259799097796
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.379099 -0.875491 -0.299664
|
|
Second local vector : 0.124029 0.272841 -0.954031
|
|
Third local vector : 0.917006 -0.398839 0.005152
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
115 interaction with atom 2 cell 29
|
|
with coordinates -5.577808E+00 -1.288140E+01 4.409062E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186807672 -0.0000815154042998 -0.0000470967351428
|
|
-0.0000811831734240 -0.0001114477961314 -0.0000615178377012
|
|
-0.0000473070031640 -0.0000618332987498 -0.0000259799097538
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.379099 -0.875491 0.299664
|
|
Second local vector : 0.120362 0.274433 0.954044
|
|
Third local vector : -0.917495 0.397745 0.001338
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
116 interaction with atom 2 cell 272
|
|
with coordinates 8.366712E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055365806 -0.0000995391090423 -0.0000298695652723
|
|
-0.0000992140865455 -0.0000802235747080 -0.0000719919077919
|
|
-0.0000297536707405 -0.0000714397772061 -0.0000259799058179
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.568648 0.766055 -0.299664
|
|
Second local vector : -0.174527 -0.243644 -0.954032
|
|
Third local vector : -0.803853 0.594808 -0.004851
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
117 interaction with atom 2 cell 273
|
|
with coordinates 8.366712E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055361652 -0.0000992104823792 0.0000298052347708
|
|
-0.0000995427132555 -0.0000802235751069 0.0000714777986956
|
|
0.0000298184013021 0.0000719542841542 -0.0000259799057922
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.568648 0.766055 0.299664
|
|
Second local vector : -0.177741 -0.241264 0.954044
|
|
Third local vector : 0.803148 -0.595778 -0.001035
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
118 interaction with atom 2 cell 146
|
|
with coordinates -8.366712E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055364424 0.0000995393116099 0.0000298463280489
|
|
0.0000992142891133 -0.0000802235742950 -0.0000719126310241
|
|
0.0000297772991892 -0.0000715190535865 -0.0000259799061564
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.568648 0.766055 -0.299664
|
|
Second local vector : 0.174594 -0.243595 -0.954033
|
|
Third local vector : -0.803838 -0.594829 0.004771
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
119 interaction with atom 2 cell 147
|
|
with coordinates -8.366712E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055360284 0.0000992106849474 -0.0000297815975386
|
|
0.0000995429158237 -0.0000802235746925 0.0000713985219246
|
|
-0.0000298416297414 0.0000720335605318 -0.0000259799061306
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.568648 0.766055 0.299664
|
|
Second local vector : 0.177811 -0.241212 0.954044
|
|
Third local vector : 0.803133 0.595799 0.000952
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
120 interaction with atom 2 cell 258
|
|
with coordinates 1.394452E+01 1.610174E+00 -4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068096229 -0.0000178610939554 -0.0000772527348326
|
|
-0.0000181933248312 0.0000606776983043 0.0000101367352687
|
|
-0.0000767744405549 0.0000099439948409 -0.0000259799058226
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.947747 0.109436 -0.299664
|
|
Second local vector : -0.298272 -0.029270 -0.954032
|
|
Third local vector : -0.113177 0.993563 0.004901
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
121 interaction with atom 2 cell 259
|
|
with coordinates 1.394452E+01 1.610174E+00 4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068098379 -0.0000181897203014 0.0000767752648383
|
|
-0.0000178646978042 0.0000606776985358 -0.0000099352657731
|
|
0.0000772523087175 -0.0000101450632081 -0.0000259799057968
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.947747 0.109436 0.299664
|
|
Second local vector : -0.297817 -0.033245 0.954044
|
|
Third local vector : 0.114369 -0.993438 0.001084
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
122 interaction with atom 2 cell 49
|
|
with coordinates -1.394452E+01 1.610174E+00 -4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068144148 0.0000178612971780 0.0000771761694871
|
|
0.0000181935280534 0.0000606776990654 0.0000100370959531
|
|
0.0000768513911916 0.0000100436478666 -0.0000259799097732
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.947747 0.109436 -0.299664
|
|
Second local vector : 0.298235 -0.029597 -0.954034
|
|
Third local vector : -0.113275 -0.993553 -0.004587
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
123 interaction with atom 2 cell 50
|
|
with coordinates -1.394452E+01 1.610174E+00 4.409062E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068146341 0.0000181899235226 -0.0000766982994970
|
|
0.0000178649010261 0.0000606776992910 -0.0000098356264655
|
|
-0.0000773288593584 -0.0000102447162412 -0.0000259799097475
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.947747 0.109436 0.299664
|
|
Second local vector : 0.297779 -0.033575 0.954044
|
|
Third local vector : 0.114469 0.993427 -0.000767
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
124 interaction with atom 1 cell 70
|
|
with coordinates -2.788904E+00 -1.449157E+01 0.000000E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037566248 -0.0001100720308956 0.0000000000999998
|
|
0.0000283636399767 -0.0000635689749777 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517441
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.188982 -0.981981 0.000000
|
|
Second local vector : -0.981981 0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
125 interaction with atom 1 cell 112
|
|
with coordinates 2.788904E+00 -1.449157E+01 0.000000E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037565661 0.0001100722308834 0.0000000001000002
|
|
-0.0000283634399890 -0.0000635689749166 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.188982 -0.981981 0.000000
|
|
Second local vector : 0.981981 0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
126 interaction with atom 1 cell 238
|
|
with coordinates -2.788904E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037565661 -0.0000276655283725 0.0000000000999999
|
|
0.0001096844675392 -0.0000633899107282 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.188982 0.981981 0.000000
|
|
Second local vector : 0.981981 0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
127 interaction with atom 1 cell 280
|
|
with coordinates 2.788904E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037566248 0.0000276657283604 0.0000000000999999
|
|
-0.0001096842675514 -0.0000633899107893 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0000351780517441
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.188982 0.981981 0.000000
|
|
Second local vector : -0.981981 0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
128 interaction with atom 1 cell 36
|
|
with coordinates -1.115562E+01 -9.661047E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000081263381104 -0.0001233848440525 0.0000000000999999
|
|
0.0000139651518593 -0.0000396598160534 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517445
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.755929 -0.654654 0.000000
|
|
Second local vector : -0.654654 0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
129 interaction with atom 1 cell 147
|
|
with coordinates -1.115562E+01 9.661047E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000083949343820 -0.0000145077892489 0.0000000001000002
|
|
0.0001239278816235 -0.0000395702839708 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 0.0000351780517440
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.755929 0.654654 0.000000
|
|
Second local vector : 0.654654 0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
130 interaction with atom 1 cell 203
|
|
with coordinates 1.115562E+01 -9.661047E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000081263380994 0.0001233850441432 0.0000000000999999
|
|
-0.0000139649517686 -0.0000396598160650 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 0.0000351780517440
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.755929 -0.654654 0.000000
|
|
Second local vector : 0.654654 0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
131 interaction with atom 1 cell 314
|
|
with coordinates 1.115562E+01 9.661047E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000083949343930 0.0000145079893396 0.0000000000999999
|
|
-0.0001239276815328 -0.0000395702839592 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517445
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.755929 0.654654 0.000000
|
|
Second local vector : -0.654654 0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
132 interaction with atom 1 cell 43
|
|
with coordinates -1.394452E+01 -4.830523E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566498154 0.0000549745214195 0.0000000000999999
|
|
-0.0000823754744922 0.0000313704956523 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.944911 -0.327327 0.000000
|
|
Second local vector : 0.327327 -0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
133 interaction with atom 1 cell 98
|
|
with coordinates -1.394452E+01 4.830523E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566497440 0.0000830735861415 0.0000000000999998
|
|
-0.0000553620847309 0.0000311914313923 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.944911 0.327327 0.000000
|
|
Second local vector : -0.327327 -0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
134 interaction with atom 1 cell 252
|
|
with coordinates 1.394452E+01 -4.830523E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566497440 -0.0000549743213866 0.0000000000999999
|
|
0.0000823756745250 0.0000313704955807 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.944911 -0.327327 0.000000
|
|
Second local vector : -0.327327 -0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
135 interaction with atom 1 cell 307
|
|
with coordinates 1.394452E+01 4.830523E+00 0.000000E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566498154 -0.0000830733861086 0.0000000000999999
|
|
0.0000553622847638 0.0000311914314639 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.944911 0.327327 0.000000
|
|
Second local vector : 0.327327 -0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
136 interaction with atom 2 cell 75
|
|
with coordinates -2.788904E+00 -8.050872E+00 -1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000195602513923 0.0000058960888782 -0.0000677510951389
|
|
0.0000064347089054 0.0000290655855475 0.0000495942906098
|
|
-0.0000675298398718 0.0000495118086555 0.0001230846105695
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.177255 -0.511692 -0.840685
|
|
Second local vector : 0.971714 0.044451 -0.231938
|
|
Third local vector : 0.156050 -0.858018 0.489340
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
137 interaction with atom 2 cell 78
|
|
with coordinates -2.788904E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000195602514422 0.0000063910169809 0.0000674577770471
|
|
0.0000059397817831 0.0000290655858342 -0.0000495377675193
|
|
0.0000678235609477 -0.0000495679313964 0.0001230846106018
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.177255 -0.511692 0.840685
|
|
Second local vector : 0.972098 0.042323 0.230724
|
|
Third local vector : -0.153640 0.858126 0.489913
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
138 interaction with atom 2 cell 117
|
|
with coordinates 2.788904E+00 -8.050872E+00 -1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000195602516436 -0.0000058958890066 0.0000677390397633
|
|
-0.0000064345090336 0.0000290655854223 0.0000496734117729
|
|
0.0000675422943583 0.0000494326886031 0.0001230846104555
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.177255 -0.511692 -0.840685
|
|
Second local vector : -0.971551 0.045346 -0.232448
|
|
Third local vector : 0.157064 0.857971 -0.489097
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
139 interaction with atom 2 cell 120
|
|
with coordinates 2.788904E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000195602516945 -0.0000063908171043 -0.0000674453216673
|
|
-0.0000059395819067 0.0000290655856979 -0.0000496168886694
|
|
-0.0000678356154298 -0.0000494888113315 0.0001230846104879
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.177255 -0.511692 0.840685
|
|
Second local vector : -0.971939 0.043213 0.231232
|
|
Third local vector : -0.154648 -0.858081 -0.489674
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
140 interaction with atom 2 cell 222
|
|
with coordinates 5.577808E+00 6.440698E+00 -1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000213499464159 0.0000074679898446 -0.0000768756758091
|
|
0.0000069293698170 0.0000272758906143 0.0000339535569297
|
|
-0.0000765929185624 0.0000336505915004 0.0001230846100012
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.354511 0.409354 -0.840685
|
|
Second local vector : 0.447257 -0.863792 -0.232001
|
|
Third local vector : -0.821148 -0.293755 -0.489310
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
141 interaction with atom 2 cell 225
|
|
with coordinates 5.577808E+00 6.440698E+00 1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000213499462188 0.0000069730625711 0.0000766803395295
|
|
0.0000074242977692 0.0000272758911480 -0.0000337273243611
|
|
0.0000767886560190 -0.0000338764268474 0.0001230846100336
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.354511 0.409354 0.840685
|
|
Second local vector : 0.449294 -0.863060 0.230785
|
|
Third local vector : 0.820035 0.295899 -0.489885
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
142 interaction with atom 2 cell 138
|
|
with coordinates -5.577808E+00 6.440698E+00 -1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000213499465997 -0.0000074240974839 0.0000768114133006
|
|
-0.0000069728622867 0.0000272758904660 0.0000340231893384
|
|
0.0000766575805068 0.0000335809603863 0.0001230846104531
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.354511 0.409354 -0.840685
|
|
Second local vector : -0.448346 -0.863402 -0.231351
|
|
Third local vector : -0.820553 0.294902 0.489617
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
143 interaction with atom 2 cell 141
|
|
with coordinates -5.577808E+00 6.440698E+00 1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000213499463965 -0.0000069291702103 -0.0000766156770173
|
|
-0.0000074677902377 0.0000272758909958 -0.0000337969567572
|
|
-0.0000768529179592 -0.0000338067957213 0.0001230846104855
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.354511 0.409354 0.840685
|
|
Second local vector : -0.450376 -0.862669 0.230138
|
|
Third local vector : 0.819441 -0.297038 0.490189
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
144 interaction with atom 2 cell 215
|
|
with coordinates 8.366712E+00 1.610174E+00 -1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000320285575745 0.0000008077634361 -0.0000091178240085
|
|
0.0000012589986339 0.0000165972794595 -0.0000834745548578
|
|
-0.0000090696351673 -0.0000832350939765 0.0001230846100031
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.531766 0.102338 -0.840685
|
|
Second local vector : -0.524602 0.819093 -0.232121
|
|
Third local vector : 0.664844 0.564459 0.489253
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
145 interaction with atom 2 cell 218
|
|
with coordinates 8.366712E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000320285582194 0.0000013026909023 0.0000092160058185
|
|
0.0000007640708743 0.0000165972791513 0.0000831923991824
|
|
0.0000089718515462 0.0000835176520492 0.0001230846100354
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.531766 0.102338 0.840685
|
|
Second local vector : -0.522951 0.820491 0.230907
|
|
Third local vector : -0.666144 -0.562425 0.489827
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
146 interaction with atom 2 cell 89
|
|
with coordinates -8.366712E+00 1.610174E+00 -1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000320285574804 -0.0000008075631559 0.0000089480382228
|
|
-0.0000012587983534 0.0000165972794632 -0.0000835597299789
|
|
0.0000092398219774 -0.0000831499192391 0.0001230846105701
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.531766 0.102338 -0.840685
|
|
Second local vector : 0.523740 0.819823 -0.231487
|
|
Third local vector : 0.665523 -0.563398 -0.489553
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
147 interaction with atom 2 cell 92
|
|
with coordinates -8.366712E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.573382E+01
|
|
0.0000320285581181 -0.0000013024906175 -0.0000090458200376
|
|
-0.0000007638705900 0.0000165972791621 0.0000832775743030
|
|
-0.0000091416383600 0.0000834324773111 0.0001230846106024
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.531766 0.102338 0.840685
|
|
Second local vector : 0.522090 0.821216 0.230274
|
|
Third local vector : -0.666818 0.561365 -0.490125
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
148 interaction with atom 2 cell 237
|
|
with coordinates -5.572503E-10 1.610174E+01 -4.409062E+00
|
|
and distance 1.669449E+01
|
|
0.0000532920708121 -0.0000000017031376 0.0000000394227397
|
|
0.0000000019010517 -0.0000556747294167 -0.0000613655792477
|
|
-0.0000000392195121 -0.0000615468341686 0.0000065165800447
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.964495 -0.264103
|
|
Second local vector : 0.000177 -0.264103 -0.964495
|
|
Third local vector : -1.000000 -0.000047 -0.000170
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
149 interaction with atom 2 cell 238
|
|
with coordinates -5.572503E-10 1.610174E+01 4.409062E+00
|
|
and distance 1.669449E+01
|
|
0.0000532920712206 -0.0000000017031379 -0.0000000392227366
|
|
0.0000000019010521 -0.0000556747298715 0.0000614585955856
|
|
0.0000000394195140 0.0000614542157721 0.0000065165800150
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.964495 0.264103
|
|
Second local vector : 0.000176 -0.264103 0.964495
|
|
Third local vector : 1.000000 0.000047 -0.000170
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
150 interaction with atom 2 cell 202
|
|
with coordinates 1.394452E+01 -8.050872E+00 -4.409062E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330298681 0.0000471823061935 -0.0000531788081278
|
|
0.0000471859103836 0.0000260503712654 0.0000307286580402
|
|
-0.0000532664371696 0.0000307278493271 0.0000065165800421
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.835277 -0.482247 -0.264103
|
|
Second local vector : -0.228690 0.132104 -0.964495
|
|
Third local vector : 0.500014 0.866017 0.000058
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
151 interaction with atom 2 cell 203
|
|
with coordinates 1.394452E+01 -8.050872E+00 4.409062E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330301071 0.0000471823065678 0.0000532593894328
|
|
0.0000471859107571 0.0000260503714582 -0.0000307748662012
|
|
0.0000531862540781 -0.0000306812401219 0.0000065165800125
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.835277 -0.482247 0.264103
|
|
Second local vector : -0.228690 0.132104 0.964495
|
|
Third local vector : -0.500014 -0.866017 0.000058
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
152 interaction with atom 2 cell 9
|
|
with coordinates -1.394452E+01 -8.050872E+00 -4.409062E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330282945 -0.0000471821072353 0.0000531906066141
|
|
-0.0000471857114249 0.0000260503732043 0.0000306571399075
|
|
0.0000532550415043 0.0000307993696400 0.0000065165839392
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : -0.835277 -0.482247 -0.264103
|
|
Second local vector : 0.228820 0.131878 -0.964495
|
|
Third local vector : 0.499954 -0.866052 0.000193
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
153 interaction with atom 2 cell 10
|
|
with coordinates -1.394452E+01 -8.050872E+00 4.409062E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330285381 -0.0000471821076094 -0.0000532707879249
|
|
-0.0000471857117990 0.0000260503733917 -0.0000307033480781
|
|
-0.0000531744584187 -0.0000307527604431 0.0000065165839096
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : -0.835277 -0.482247 0.264103
|
|
Second local vector : 0.228820 0.131878 0.964495
|
|
Third local vector : -0.499954 0.866052 0.000193
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
154 interaction with atom 1 cell 29
|
|
with coordinates -8.366712E+00 -1.449157E+01 0.000000E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534883 0.0000124517740493 0.0000000001000000
|
|
0.0000124517740493 0.0000197596080937 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224934
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
155 interaction with atom 1 cell 154
|
|
with coordinates 8.366712E+00 -1.449157E+01 0.000000E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534279 -0.0000124515740369 0.0000000001000001
|
|
-0.0000124515740368 0.0000197596081536 0.0000000000999997
|
|
0.0000000001000001 0.0000000000999997 0.0000425577224930
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
156 interaction with atom 1 cell 196
|
|
with coordinates -8.366712E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534279 -0.0000124515740369 0.0000000001000001
|
|
-0.0000124515740368 0.0000197596081536 0.0000000000999997
|
|
0.0000000001000001 0.0000000000999997 0.0000425577224930
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
157 interaction with atom 1 cell 321
|
|
with coordinates 8.366712E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534883 0.0000124517740493 0.0000000001000000
|
|
0.0000124517740493 0.0000197596080937 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224934
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
158 interaction with atom 1 cell 50
|
|
with coordinates -1.673342E+01 -1.141124E-09 0.000000E+00
|
|
and distance 1.673342E+01
|
|
0.0000269485854883 0.0000000000999245 0.0000000001000000
|
|
0.0000000000999245 -0.0000018073239075 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224927
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : -1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
159 interaction with atom 1 cell 300
|
|
with coordinates 1.673342E+01 -1.141124E-09 0.000000E+00
|
|
and distance 1.673342E+01
|
|
0.0000269485854883 0.0000000000999245 0.0000000001000000
|
|
0.0000000000999245 -0.0000018073239075 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224927
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : 1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
160 interaction with atom 1 cell 69
|
|
with coordinates -2.788904E+00 -1.449157E+01 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360633 -0.0000092603835541 -0.0000347297052105
|
|
-0.0000019313402309 -0.0000093277190806 -0.0000203044897916
|
|
0.0000148284244631 0.0000154017028598 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 -0.842957 -0.512939
|
|
Second local vector : 0.986753 -0.138586 -0.084330
|
|
Third local vector : 0.000000 -0.519825 0.854273
|
|
-0.00001 0.00000 0.00001
|
|
0.00003 -0.00004 -0.00002
|
|
-0.00003 0.00001 0.00002
|
|
|
|
161 interaction with atom 1 cell 71
|
|
with coordinates -2.788904E+00 -1.449157E+01 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360407 -0.0000092603835669 0.0000347299052105
|
|
-0.0000019313402434 -0.0000093277191048 0.0000203046897916
|
|
-0.0000148282244631 -0.0000154015028598 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 -0.842957 0.512939
|
|
Second local vector : 0.986753 -0.138586 0.084330
|
|
Third local vector : 0.000000 0.519825 0.854273
|
|
-0.00001 0.00000 -0.00001
|
|
0.00003 -0.00004 0.00002
|
|
0.00003 -0.00001 0.00002
|
|
|
|
162 interaction with atom 1 cell 111
|
|
with coordinates 2.788904E+00 -1.449157E+01 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360572 0.0000092605835636 0.0000347299052118
|
|
0.0000019315402402 -0.0000093277190867 -0.0000203044897927
|
|
-0.0000148282244620 0.0000154017028593 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 -0.842957 -0.512939
|
|
Second local vector : 0.986753 0.138586 0.084330
|
|
Third local vector : 0.000000 -0.519825 0.854273
|
|
-0.00001 0.00000 0.00001
|
|
-0.00003 -0.00004 0.00002
|
|
-0.00003 -0.00001 0.00002
|
|
|
|
163 interaction with atom 1 cell 113
|
|
with coordinates 2.788904E+00 -1.449157E+01 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360496 0.0000092605835583 -0.0000347297052118
|
|
0.0000019315402347 -0.0000093277190959 0.0000203046897926
|
|
0.0000148284244620 -0.0000154015028592 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 -0.842957 0.512939
|
|
Second local vector : 0.986753 0.138586 -0.084330
|
|
Third local vector : 0.000000 0.519825 0.854273
|
|
-0.00001 0.00000 -0.00001
|
|
-0.00003 -0.00004 -0.00002
|
|
0.00003 0.00001 0.00002
|
|
|
|
164 interaction with atom 1 cell 237
|
|
with coordinates -2.788904E+00 1.449157E+01 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360496 0.0000022732252414 0.0000146214523391
|
|
0.0000087984925882 -0.0000093972355113 -0.0000153575040455
|
|
-0.0000348115191728 0.0000203571571006 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 0.842957 -0.512939
|
|
Second local vector : 0.684973 -0.277974 -0.673455
|
|
Third local vector : -0.710277 -0.460602 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
165 interaction with atom 1 cell 239
|
|
with coordinates -2.788904E+00 1.449157E+01 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360572 0.0000022732252467 -0.0000146212523391
|
|
0.0000087984925937 -0.0000093972355021 0.0000153577040455
|
|
0.0000348117191728 -0.0000203569571007 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 0.842957 0.512939
|
|
Second local vector : 0.684973 -0.277974 0.673455
|
|
Third local vector : 0.710277 0.460602 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
166 interaction with atom 1 cell 279
|
|
with coordinates 2.788904E+00 1.449157E+01 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360407 -0.0000022730252500 -0.0000146212523403
|
|
-0.0000087982925969 -0.0000093972355202 -0.0000153575040461
|
|
0.0000348117191716 0.0000203571570996 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 0.842957 -0.512939
|
|
Second local vector : -0.684973 -0.277974 -0.673455
|
|
Third local vector : -0.710277 0.460602 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
167 interaction with atom 1 cell 281
|
|
with coordinates 2.788904E+00 1.449157E+01 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360633 -0.0000022730252372 0.0000146214523403
|
|
-0.0000087982925843 -0.0000093972354960 0.0000153577040461
|
|
-0.0000348115191716 -0.0000203569570996 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 0.842957 0.512939
|
|
Second local vector : -0.684973 -0.277974 0.673455
|
|
Third local vector : 0.710277 -0.460602 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
168 interaction with atom 1 cell 35
|
|
with coordinates -1.115562E+01 -9.661047E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000122297528117 0.0000071792891053 0.0000059894990751
|
|
0.0000137045564521 -0.0000370712187489 0.0000203413645860
|
|
-0.0000002238190094 -0.0000403261751013 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 -0.561971 -0.512939
|
|
Second local vector : -0.101754 0.732192 -0.673455
|
|
Third local vector : 0.754032 -0.384817 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
169 interaction with atom 1 cell 37
|
|
with coordinates -1.115562E+01 -9.661047E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000122297527758 0.0000071792890851 -0.0000059892990751
|
|
0.0000137045564322 -0.0000370712187832 -0.0000203411645859
|
|
0.0000002240190094 0.0000403263751013 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 -0.561971 0.512939
|
|
Second local vector : -0.101754 0.732192 0.673455
|
|
Third local vector : -0.754032 0.384817 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
170 interaction with atom 1 cell 146
|
|
with coordinates -1.115562E+01 9.661047E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000121254782080 -0.0000141062444044 -0.0000002192879682
|
|
-0.0000067772010813 -0.0000371059769353 0.0000402292884770
|
|
0.0000059241171039 -0.0000205424071103 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 0.561971 -0.512939
|
|
Second local vector : 0.760867 0.479279 -0.437462
|
|
Third local vector : 0.000000 -0.674151 -0.738593
|
|
-0.00001 0.00000 -0.00001
|
|
-0.00001 -0.00003 0.00001
|
|
0.00004 0.00004 0.00000
|
|
|
|
171 interaction with atom 1 cell 148
|
|
with coordinates -1.115562E+01 9.661047E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000121254781326 -0.0000141062444491 0.0000002194879682
|
|
-0.0000067772011257 -0.0000371059770123 -0.0000402290884771
|
|
-0.0000059239171039 0.0000205426071103 0.0000211209012724
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 0.561971 0.512939
|
|
Second local vector : 0.760867 0.479279 0.437462
|
|
Third local vector : 0.000000 0.674151 -0.738593
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 -0.00003 -0.00001
|
|
-0.00004 -0.00004 0.00000
|
|
|
|
172 interaction with atom 1 cell 202
|
|
with coordinates 1.115562E+01 -9.661047E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000122297527557 -0.0000071790891139 -0.0000059892990749
|
|
-0.0000137043564609 -0.0000370712188046 0.0000203413645872
|
|
0.0000002240190093 -0.0000403261750997 0.0000211209012724
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 -0.561971 -0.512939
|
|
Second local vector : 0.101754 0.732192 -0.673455
|
|
Third local vector : 0.754032 0.384817 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
173 interaction with atom 1 cell 204
|
|
with coordinates 1.115562E+01 -9.661047E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000122297528311 -0.0000071790890692 0.0000059894990748
|
|
-0.0000137043564165 -0.0000370712187276 -0.0000203411645872
|
|
-0.0000002238190093 0.0000403263750997 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 -0.561971 0.512939
|
|
Second local vector : 0.101754 0.732192 0.673455
|
|
Third local vector : -0.754032 -0.384817 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
174 interaction with atom 1 cell 313
|
|
with coordinates 1.115562E+01 9.661047E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000121254781527 0.0000141064444203 0.0000002194879684
|
|
0.0000067774010970 -0.0000371059769909 0.0000402292884787
|
|
-0.0000059239171041 -0.0000205424071091 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 0.561971 -0.512939
|
|
Second local vector : 0.760867 -0.479279 0.437462
|
|
Third local vector : 0.000000 -0.674151 -0.738593
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00003 -0.00001
|
|
0.00004 -0.00004 0.00000
|
|
|
|
175 interaction with atom 1 cell 315
|
|
with coordinates 1.115562E+01 9.661047E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000121254781886 0.0000141064444404 -0.0000002192879684
|
|
0.0000067774011169 -0.0000371059769566 -0.0000402290884787
|
|
0.0000059241171041 0.0000205426071091 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 0.561971 0.512939
|
|
Second local vector : 0.760867 -0.479279 -0.437462
|
|
Third local vector : 0.000000 0.674151 -0.738593
|
|
-0.00001 0.00000 0.00001
|
|
0.00001 -0.00003 0.00001
|
|
-0.00004 0.00004 0.00000
|
|
|
|
176 interaction with atom 1 cell 42
|
|
with coordinates -1.394452E+01 -4.830523E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179684798 0.0000192403153482 0.0000206108514153
|
|
0.0000127150480012 -0.0000274830030809 -0.0000049835605414
|
|
-0.0000350354381805 0.0000199693179994 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 -0.280986 -0.512939
|
|
Second local vector : 0.583220 -0.454217 -0.673455
|
|
Third local vector : -0.043755 -0.845419 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
177 interaction with atom 1 cell 44
|
|
with coordinates -1.394452E+01 -4.830523E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179685139 0.0000192403153687 -0.0000206106514153
|
|
0.0000127150480215 -0.0000274830030452 0.0000049837605414
|
|
0.0000350356381805 -0.0000199691179994 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 -0.280986 0.512939
|
|
Second local vector : 0.583220 -0.454217 0.673455
|
|
Third local vector : 0.043755 0.845419 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
178 interaction with atom 1 cell 97
|
|
with coordinates -1.394452E+01 4.830523E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179684720 -0.0000123731630166 -0.0000349490931806
|
|
-0.0000197022063399 -0.0000274134866714 -0.0000199244986853
|
|
0.0000207524415659 0.0000051410042501 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 0.280986 -0.512939
|
|
Second local vector : 0.584859 0.389696 -0.711391
|
|
Third local vector : 0.000000 -0.877031 -0.480433
|
|
-0.00001 -0.00001 -0.00001
|
|
0.00004 0.00000 0.00004
|
|
0.00000 0.00001 -0.00002
|
|
|
|
179 interaction with atom 1 cell 99
|
|
with coordinates -1.394452E+01 4.830523E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179685178 -0.0000123731629896 0.0000349492931806
|
|
-0.0000197022063131 -0.0000274134866271 0.0000199246986853
|
|
-0.0000207522415659 -0.0000051408042501 0.0000211209012721
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 0.280986 0.512939
|
|
Second local vector : 0.584859 0.389696 0.711391
|
|
Third local vector : 0.000000 0.877031 -0.480433
|
|
-0.00001 -0.00001 0.00001
|
|
0.00004 0.00000 -0.00004
|
|
0.00000 -0.00001 -0.00002
|
|
|
|
180 interaction with atom 1 cell 251
|
|
with coordinates 1.394452E+01 -4.830523E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179685178 -0.0000192401153431 -0.0000206106514141
|
|
-0.0000127148479962 -0.0000274830030425 -0.0000049835605407
|
|
0.0000350356381827 0.0000199693180000 0.0000211209012721
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 -0.280986 -0.512939
|
|
Second local vector : -0.583220 -0.454217 -0.673455
|
|
Third local vector : -0.043755 0.845419 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
181 interaction with atom 1 cell 253
|
|
with coordinates 1.394452E+01 -4.830523E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179684720 -0.0000192401153701 0.0000206108514141
|
|
-0.0000127148480229 -0.0000274830030868 0.0000049837605407
|
|
-0.0000350354381827 -0.0000199691180000 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 -0.280986 0.512939
|
|
Second local vector : -0.583220 -0.454217 0.673455
|
|
Third local vector : 0.043755 -0.845419 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
182 interaction with atom 1 cell 306
|
|
with coordinates 1.394452E+01 4.830523E+00 -8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179685139 0.0000123733630152 0.0000349492931783
|
|
0.0000197024063384 -0.0000274134866298 -0.0000199244986847
|
|
-0.0000207522415671 0.0000051410042507 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 0.280986 -0.512939
|
|
Second local vector : 0.584859 -0.389696 0.711391
|
|
Third local vector : 0.000000 -0.877031 -0.480433
|
|
-0.00001 0.00001 -0.00001
|
|
-0.00004 0.00000 -0.00004
|
|
0.00000 -0.00001 -0.00002
|
|
|
|
183 interaction with atom 1 cell 308
|
|
with coordinates 1.394452E+01 4.830523E+00 8.818124E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179684798 0.0000123733629947 -0.0000349490931784
|
|
0.0000197024063181 -0.0000274134866655 0.0000199246986847
|
|
0.0000207524415671 -0.0000051408042507 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 0.280986 0.512939
|
|
Second local vector : 0.584859 -0.389696 -0.711391
|
|
Third local vector : 0.000000 0.877031 -0.480433
|
|
-0.00001 0.00001 0.00001
|
|
-0.00004 0.00000 0.00004
|
|
0.00000 0.00001 -0.00002
|
|
|
|
184 interaction with atom 2 cell 159
|
|
with coordinates 8.366712E+00 -8.050872E+00 -1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000160162334093 0.0000576012851168 0.0000159273412550
|
|
0.0000577353131709 -0.0000569722568466 -0.0000499469790869
|
|
0.0000159003893697 -0.0000499069173659 -0.0001208188612872
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.475368 -0.457423 -0.751524
|
|
Second local vector : 0.835855 0.501372 0.223545
|
|
Third local vector : 0.274539 -0.734431 0.620676
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
185 interaction with atom 2 cell 162
|
|
with coordinates 8.366712E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000160162335990 0.0000577754016689 -0.0000158438725642
|
|
0.0000575611971643 -0.0000569722577539 0.0000498174871921
|
|
-0.0000159834584672 0.0000500368115170 -0.0001208188609678
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.475368 -0.457423 0.751524
|
|
Second local vector : 0.834746 0.504318 -0.221051
|
|
Third local vector : -0.277893 0.732412 0.621569
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
186 interaction with atom 2 cell 34
|
|
with coordinates -8.366712E+00 -8.050872E+00 -1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000160162333952 -0.0000576010847565 -0.0000159032882854
|
|
-0.0000577351128112 -0.0000569722568242 -0.0000499528774115
|
|
-0.0000159240404141 -0.0000499010189809 -0.0001208188611737
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.475368 -0.457423 -0.751524
|
|
Second local vector : -0.835814 0.501482 0.223452
|
|
Third local vector : 0.274664 0.734356 -0.620710
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
187 interaction with atom 2 cell 37
|
|
with coordinates -8.366712E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000160162335792 -0.0000577752013138 0.0000158202195849
|
|
-0.0000575609968087 -0.0000569722577258 0.0000498233855129
|
|
0.0000160075095009 0.0000500309131282 -0.0001208188608543
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.475368 -0.457423 0.751524
|
|
Second local vector : -0.834704 0.504429 -0.220957
|
|
Third local vector : -0.278019 -0.732336 -0.621602
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
188 interaction with atom 2 cell 187
|
|
with coordinates -2.788904E+00 1.127122E+01 -1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000112169909588 0.0000605462450865 -0.0000353032075129
|
|
0.0000603320405818 -0.0000521730144009 0.0000388825475992
|
|
-0.0000352590120152 0.0000386081495985 -0.0001208188612853
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.158456 0.640393 -0.751524
|
|
Second local vector : 0.850930 0.474635 0.225034
|
|
Third local vector : 0.500810 -0.603836 -0.620138
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
189 interaction with atom 2 cell 190
|
|
with coordinates -2.788904E+00 1.127122E+01 1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000112169905758 0.0000603721294106 0.0000352327253782
|
|
0.0000605061574646 -0.0000521730147354 -0.0000387453888424
|
|
0.0000353298958915 -0.0000387449098200 -0.0001208188609659
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.158456 0.640393 0.751524
|
|
Second local vector : 0.852935 0.472205 -0.222540
|
|
Third local vector : -0.497387 0.605738 -0.621037
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
190 interaction with atom 2 cell 229
|
|
with coordinates 2.788904E+00 1.127122E+01 -1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000112169912103 -0.0000605460452251 0.0000353002547369
|
|
-0.0000603318407201 -0.0000521730146052 0.0000387622351574
|
|
0.0000352623639045 0.0000387284629901 -0.0001208188615590
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.158456 0.640393 -0.751524
|
|
Second local vector : -0.852035 0.473299 0.223661
|
|
Third local vector : 0.498927 0.604884 0.620634
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
191 interaction with atom 2 cell 232
|
|
with coordinates 2.788904E+00 1.127122E+01 1.322719E+01
|
|
and distance 1.760048E+01
|
|
0.0000112169908153 -0.0000603719295528 -0.0000352293725988
|
|
-0.0000605059576073 -0.0000521730149379 -0.0000386250764011
|
|
-0.0000353328477776 -0.0000388652232110 -0.0001208188612396
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.158456 0.640393 0.751524
|
|
Second local vector : -0.854033 0.470864 -0.221165
|
|
Third local vector : -0.495498 -0.606782 0.621528
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
192 interaction with atom 2 cell 208
|
|
with coordinates 1.115562E+01 -3.220349E+00 -1.322719E+01
|
|
and distance 1.760048E+01
|
|
-0.0000886672595465 -0.0000027037298832 0.0000512633511602
|
|
-0.0000028377579377 0.0000477112361495 0.0000111311165230
|
|
0.0000511267974706 0.0000112326826015 -0.0001208188615581
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.633825 -0.182969 -0.751524
|
|
Second local vector : -0.015553 -0.974437 0.224124
|
|
Third local vector : -0.773320 -0.130367 -0.620468
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
193 interaction with atom 2 cell 211
|
|
with coordinates 1.115562E+01 -3.220349E+00 1.322719E+01
|
|
and distance 1.760048E+01
|
|
-0.0000886672604209 -0.0000028778464936 -0.0000511092003256
|
|
-0.0000026636419886 0.0000477112362961 -0.0000111381833796
|
|
-0.0000512805504345 -0.0000112252165265 -0.0001208188612387
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.633825 -0.182969 0.751524
|
|
Second local vector : -0.018657 -0.974952 -0.221631
|
|
Third local vector : 0.773252 0.126454 -0.621362
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
194 interaction with atom 2 cell 41
|
|
with coordinates -1.115562E+01 -3.220349E+00 -1.322719E+01
|
|
and distance 1.760048E+01
|
|
-0.0000886672596057 0.0000026638415981 -0.0000513047826396
|
|
0.0000028780461033 0.0000477112361736 0.0000111681417610
|
|
-0.0000510849664916 0.0000111956569420 -0.0001208188611735
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.633825 -0.182969 -0.751524
|
|
Second local vector : 0.014747 -0.974300 0.224770
|
|
Third local vector : -0.773336 0.131382 0.620234
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
195 interaction with atom 2 cell 44
|
|
with coordinates -1.115562E+01 -3.220349E+00 1.322719E+01
|
|
and distance 1.760048E+01
|
|
-0.0000886672604739 0.0000028379582081 0.0000511510318103
|
|
0.0000027039301534 0.0000477112363241 -0.0000111752086213
|
|
0.0000512391194611 -0.0000111881908707 -0.0001208188608541
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.633825 -0.182969 0.751524
|
|
Second local vector : 0.017855 -0.974820 -0.222275
|
|
Third local vector : 0.773271 -0.127465 0.621132
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
196 interaction with atom 2 cell 153
|
|
with coordinates 1.115562E+01 -1.288140E+01 -4.409062E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978070506 0.0000391036911075 0.0000047723741414
|
|
0.0000391201310305 -0.0000858602360862 0.0000027775158232
|
|
0.0000049742675255 0.0000028497956084 -0.0000004835036037
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : 0.633783 -0.731829 -0.250491
|
|
Second local vector : 0.250642 0.500663 -0.828562
|
|
Third local vector : 0.731778 0.462344 0.500739
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 -0.00001
|
|
0.00000 -0.00001 -0.00001
|
|
|
|
197 interaction with atom 2 cell 154
|
|
with coordinates 1.115562E+01 -1.288140E+01 4.409062E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978071509 0.0000391036909315 -0.0000049359037820
|
|
0.0000391201308545 -0.0000858602359924 -0.0000028718451777
|
|
-0.0000048103369534 -0.0000027550657210 -0.0000004835035909
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : 0.633783 -0.731829 0.250491
|
|
Second local vector : 0.252131 0.501604 0.827541
|
|
Third local vector : -0.731266 -0.461324 0.502424
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 0.00001
|
|
0.00000 0.00001 -0.00001
|
|
|
|
198 interaction with atom 2 cell 3
|
|
with coordinates -1.115562E+01 -1.288140E+01 -4.409062E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978061836 -0.0000391016885875 -0.0000048035584727
|
|
-0.0000391217327002 -0.0000858602346990 0.0000027869481864
|
|
-0.0000049426847699 0.0000028403660238 -0.0000004835017719
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : -0.633783 -0.731829 -0.250491
|
|
Second local vector : -0.250945 0.500855 -0.828354
|
|
Third local vector : 0.731674 -0.462137 -0.501082
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 0.00001
|
|
0.00000 0.00001 -0.00001
|
|
|
|
199 interaction with atom 2 cell 4
|
|
with coordinates -1.115562E+01 -1.288140E+01 4.409062E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978062846 -0.0000391016884136 0.0000049674881123
|
|
-0.0000391217325263 -0.0000858602345995 -0.0000028812775352
|
|
0.0000047791541966 -0.0000027456361310 -0.0000004835017591
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : -0.633783 -0.731829 0.250491
|
|
Second local vector : -0.252434 0.501795 0.827332
|
|
Third local vector : -0.731161 0.461116 -0.502768
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 -0.00001
|
|
0.00000 -0.00001 -0.00001
|
|
|
|
200 interaction with atom 2 cell 279
|
|
with coordinates 5.577808E+00 1.610174E+01 -4.409062E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978061836 -0.0000391016885875 -0.0000048035584727
|
|
-0.0000391217327002 -0.0000858602346990 0.0000027869481864
|
|
-0.0000049426847699 0.0000028403660238 -0.0000004835017719
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : 0.316891 0.914786 -0.250491
|
|
Second local vector : -0.559962 -0.032716 -0.827872
|
|
Third local vector : -0.765521 0.402611 0.501878
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 -0.00001
|
|
0.00000 -0.00001 -0.00001
|
|
|
|
generic atom number 2
|
|
with cartesian coordinates 2.78890400E+00 1.61017447E+00 4.40906200E+00
|
|
|
|
Third atom defining local coordinates :
|
|
ib = 1 irpt = 225
|
|
|
|
1 interaction with atom 2 cell 175
|
|
with coordinates 2.788904E+00 1.610174E+00 4.409062E+00
|
|
and distance 0.000000E+00
|
|
0.0577888409682077 0.0000000000999551 0.0000000001000003
|
|
0.0000000000999548 0.0577888409674776 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 0.0593885617302780
|
|
Trace 0.17497
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 1.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : -1.000000 0.000000 0.000000
|
|
0.05939 0.00000 0.00000
|
|
0.00000 0.05779 0.00000
|
|
0.00000 0.00000 0.05779
|
|
|
|
2 interaction with atom 1 cell 224
|
|
with coordinates 2.788904E+00 4.830523E+00 0.000000E+00
|
|
and distance 5.459897E+00
|
|
0.0006128046960533 0.0000000201431644 -0.0000000909512468
|
|
-0.0000000199450609 -0.0080177350654864 0.0082323872251174
|
|
0.0000000911479247 0.0082323564182556 -0.0062712984679806
|
|
Trace -0.01368
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.589819 -0.807536
|
|
Second local vector : -0.000026 -0.807536 -0.589819
|
|
Third local vector : -1.000000 0.000021 0.000015
|
|
-0.01472 0.00334 0.00000
|
|
0.00334 0.00043 0.00000
|
|
0.00000 0.00000 0.00061
|
|
|
|
3 interaction with atom 1 cell 225
|
|
with coordinates 2.788904E+00 4.830523E+00 8.818124E+00
|
|
and distance 5.459897E+00
|
|
0.0006128046956705 0.0000000201431637 0.0000000911512523
|
|
-0.0000000199450615 -0.0080177350651879 -0.0082323732240889
|
|
-0.0000000909479194 -0.0082323700222045 -0.0062712984673415
|
|
Trace -0.01368
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.589819 0.807536
|
|
Second local vector : -0.000026 -0.807536 0.589819
|
|
Third local vector : 1.000000 -0.000021 0.000015
|
|
-0.01472 0.00334 0.00000
|
|
0.00334 0.00043 0.00000
|
|
0.00000 0.00000 0.00061
|
|
|
|
4 interaction with atom 1 cell 175
|
|
with coordinates -5.572235E-10 -1.141124E-09 0.000000E+00
|
|
and distance 5.459897E+00
|
|
-0.0058601001234912 -0.0037371532858902 -0.0071295455117815
|
|
-0.0037371131976648 -0.0015448302411845 -0.0041160657694774
|
|
-0.0071293403826370 -0.0041163057568004 -0.0062712984643461
|
|
Trace -0.01368
|
|
Transformation to local coordinates
|
|
First local vector : -0.510798 -0.294909 -0.807536
|
|
Second local vector : 0.699326 0.403803 -0.589819
|
|
Third local vector : 0.500029 -0.866009 -0.000024
|
|
-0.01472 0.00334 0.00000
|
|
0.00334 0.00043 0.00000
|
|
0.00000 0.00000 0.00061
|
|
|
|
5 interaction with atom 1 cell 176
|
|
with coordinates -5.572235E-10 -1.141124E-09 8.818124E+00
|
|
and distance 5.459897E+00
|
|
-0.0058601001233641 -0.0037371532855902 0.0071295337597345
|
|
-0.0037371131973649 -0.0015448302413856 0.0041160590689549
|
|
0.0071293525372010 0.0041163128587663 -0.0062712984637070
|
|
Trace -0.01368
|
|
Transformation to local coordinates
|
|
First local vector : -0.510798 -0.294909 0.807536
|
|
Second local vector : 0.699326 0.403803 0.589819
|
|
Third local vector : -0.500029 0.866009 -0.000024
|
|
-0.01472 0.00334 0.00000
|
|
0.00334 0.00043 0.00000
|
|
0.00000 0.00000 0.00061
|
|
|
|
6 interaction with atom 1 cell 217
|
|
with coordinates 5.577808E+00 -1.141124E-09 0.000000E+00
|
|
and distance 5.459897E+00
|
|
-0.0058601001256213 0.0037371534848338 0.0071294524804718
|
|
0.0037371133966086 -0.0015448302438323 -0.0041161262025663
|
|
0.0071294338079400 -0.0041162453200475 -0.0062712984679371
|
|
Trace -0.01368
|
|
Transformation to local coordinates
|
|
First local vector : 0.510798 -0.294909 -0.807536
|
|
Second local vector : -0.699338 0.403783 -0.589819
|
|
Third local vector : 0.500012 0.866018 0.000010
|
|
-0.01472 0.00334 0.00000
|
|
0.00334 0.00043 0.00000
|
|
0.00000 0.00000 0.00061
|
|
|
|
7 interaction with atom 1 cell 218
|
|
with coordinates 5.577808E+00 -1.141124E-09 8.818124E+00
|
|
and distance 5.459897E+00
|
|
-0.0058601001254915 0.0037371534845373 -0.0071294403284249
|
|
0.0037371133963119 -0.0015448302440464 0.0041161195020519
|
|
-0.0071294455625049 0.0041162524220216 -0.0062712984672979
|
|
Trace -0.01368
|
|
Transformation to local coordinates
|
|
First local vector : 0.510798 -0.294909 0.807536
|
|
Second local vector : -0.699338 0.403783 0.589819
|
|
Third local vector : -0.500012 -0.866018 0.000010
|
|
-0.01472 0.00334 0.00000
|
|
0.00334 0.00043 0.00000
|
|
0.00000 0.00000 0.00061
|
|
|
|
8 interaction with atom 2 cell 126
|
|
with coordinates -5.572507E-10 -3.220349E+00 4.409062E+00
|
|
and distance 5.577808E+00
|
|
-0.0040930732138627 -0.0089317329592848 0.0000000000999999
|
|
0.0015803868330095 -0.0083373749942885 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 -0.0027852666852799
|
|
Trace -0.01522
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 -0.866025 0.000000
|
|
Second local vector : -0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.01046 0.00526 0.00000
|
|
-0.00526 -0.00197 0.00000
|
|
0.00000 0.00000 -0.00279
|
|
|
|
9 interaction with atom 2 cell 168
|
|
with coordinates 5.577808E+00 -3.220349E+00 4.409062E+00
|
|
and distance 5.577808E+00
|
|
-0.0040930732138464 0.0089317331593359 0.0000000001000003
|
|
-0.0015803866329584 -0.0083373749943074 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 -0.0027852666852805
|
|
Trace -0.01522
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.01046 0.00526 0.00000
|
|
-0.00526 -0.00197 0.00000
|
|
0.00000 0.00000 -0.00279
|
|
|
|
10 interaction with atom 2 cell 182
|
|
with coordinates -5.572507E-10 6.440698E+00 4.409062E+00
|
|
and distance 5.577808E+00
|
|
-0.0040930732138464 -0.0015803866329582 0.0000000001000003
|
|
0.0089317331593358 -0.0083373749943074 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 -0.0027852666852805
|
|
Trace -0.01522
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.01046 0.00526 0.00000
|
|
-0.00526 -0.00197 0.00000
|
|
0.00000 0.00000 -0.00279
|
|
|
|
11 interaction with atom 2 cell 224
|
|
with coordinates 5.577808E+00 6.440698E+00 4.409062E+00
|
|
and distance 5.577808E+00
|
|
-0.0040930732138627 0.0015803868330093 0.0000000001000002
|
|
-0.0089317329592846 -0.0083373749942885 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 -0.0027852666852799
|
|
Trace -0.01522
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 0.866025 0.000000
|
|
Second local vector : -0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.01046 0.00526 0.00000
|
|
-0.00526 -0.00197 0.00000
|
|
0.00000 0.00000 -0.00279
|
|
|
|
12 interaction with atom 2 cell 133
|
|
with coordinates -2.788904E+00 1.610174E+00 4.409062E+00
|
|
and distance 5.577808E+00
|
|
-0.0104595258846296 0.0052560599961153 0.0000000000999999
|
|
-0.0052560597961786 -0.0019709223235904 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 -0.0027852666852809
|
|
Trace -0.01522
|
|
Transformation to local coordinates
|
|
First local vector : -1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 -1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.01046 0.00526 0.00000
|
|
-0.00526 -0.00197 0.00000
|
|
0.00000 0.00000 -0.00279
|
|
|
|
13 interaction with atom 2 cell 217
|
|
with coordinates 8.366712E+00 1.610174E+00 4.409062E+00
|
|
and distance 5.577808E+00
|
|
-0.0104595258846296 -0.0052560597961789 0.0000000001000002
|
|
0.0052560599961155 -0.0019709223235904 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 -0.0027852666852809
|
|
Trace -0.01522
|
|
Transformation to local coordinates
|
|
First local vector : 1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 -1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.01046 0.00526 0.00000
|
|
-0.00526 -0.00197 0.00000
|
|
0.00000 0.00000 -0.00279
|
|
|
|
14 interaction with atom 1 cell 182
|
|
with coordinates -2.788904E+00 4.830523E+00 0.000000E+00
|
|
and distance 7.805281E+00
|
|
0.0014917293830762 -0.0002001015209867 0.0015963727963070
|
|
-0.0002001452134016 0.0012606467093091 -0.0009216213845741
|
|
0.0015960058750224 -0.0009214989861039 0.0020164938100047
|
|
Trace 0.00477
|
|
Transformation to local coordinates
|
|
First local vector : -0.714620 0.412586 -0.564882
|
|
Second local vector : 0.489204 -0.282437 -0.825172
|
|
Third local vector : -0.499998 -0.866027 -0.000004
|
|
0.00346 0.00086 0.00000
|
|
0.00086 0.00017 0.00000
|
|
0.00000 0.00000 0.00115
|
|
|
|
15 interaction with atom 1 cell 183
|
|
with coordinates -2.788904E+00 4.830523E+00 8.818124E+00
|
|
and distance 7.805281E+00
|
|
0.0014917293833254 -0.0002001015214204 -0.0015961709052284
|
|
-0.0002001452138354 0.0012606467090666 0.0009215051381778
|
|
-0.0015962073677601 0.0009216156334624 0.0020164938099468
|
|
Trace 0.00477
|
|
Transformation to local coordinates
|
|
First local vector : -0.714620 0.412586 0.564882
|
|
Second local vector : 0.489204 -0.282437 0.825172
|
|
Third local vector : 0.499998 0.866027 -0.000004
|
|
0.00346 0.00086 0.00000
|
|
0.00086 0.00017 0.00000
|
|
0.00000 0.00000 0.00115
|
|
|
|
16 interaction with atom 1 cell 266
|
|
with coordinates 8.366712E+00 4.830523E+00 0.000000E+00
|
|
and distance 7.805281E+00
|
|
0.0014917293835427 0.0002000616334469 -0.0015962703413047
|
|
0.0002001855023122 0.0012606467079285 -0.0009215744684219
|
|
-0.0015961079231230 -0.0009215458987570 0.0020164938088509
|
|
Trace 0.00477
|
|
Transformation to local coordinates
|
|
First local vector : 0.714620 0.412586 -0.564882
|
|
Second local vector : -0.489182 -0.282476 -0.825172
|
|
Third local vector : -0.500020 0.866014 -0.000034
|
|
0.00346 0.00086 0.00000
|
|
0.00086 0.00017 0.00000
|
|
0.00000 0.00000 0.00115
|
|
|
|
17 interaction with atom 1 cell 267
|
|
with coordinates 8.366712E+00 4.830523E+00 8.818124E+00
|
|
and distance 7.805281E+00
|
|
0.0014917293838110 0.0002000616338805 0.0015960688502228
|
|
0.0002001855027458 0.0012606467076770 0.0009214582220256
|
|
0.0015963098158566 0.0009216625461152 0.0020164938087929
|
|
Trace 0.00477
|
|
Transformation to local coordinates
|
|
First local vector : 0.714620 0.412586 0.564882
|
|
Second local vector : -0.489182 -0.282476 0.825172
|
|
Third local vector : 0.500020 -0.866014 -0.000034
|
|
0.00346 0.00086 0.00000
|
|
0.00086 0.00017 0.00000
|
|
0.00000 0.00000 0.00115
|
|
|
|
18 interaction with atom 1 cell 168
|
|
with coordinates 2.788904E+00 -4.830523E+00 0.000000E+00
|
|
and distance 7.805281E+00
|
|
0.0011451053713315 0.0000000219451173 -0.0000000766077847
|
|
-0.0000000217472977 0.0016072707211165 0.0018431421571390
|
|
0.0000000768046602 0.0018430991829176 0.0020164938100512
|
|
Trace 0.00477
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.825172 -0.564882
|
|
Second local vector : -0.000030 0.564882 -0.825172
|
|
Third local vector : 1.000000 0.000017 -0.000024
|
|
0.00346 0.00086 0.00000
|
|
0.00086 0.00017 0.00000
|
|
0.00000 0.00000 0.00115
|
|
|
|
19 interaction with atom 1 cell 169
|
|
with coordinates 2.788904E+00 -4.830523E+00 8.818124E+00
|
|
and distance 7.805281E+00
|
|
0.0011451053708226 0.0000000219451212 0.0000000768077909
|
|
-0.0000000217472937 0.0016072707216321 -0.0018429090643505
|
|
-0.0000000766046541 -0.0018433318776388 0.0020164938099932
|
|
Trace 0.00477
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.825172 0.564882
|
|
Second local vector : -0.000030 0.564882 0.825172
|
|
Third local vector : -1.000000 -0.000017 -0.000024
|
|
0.00346 0.00086 0.00000
|
|
0.00086 0.00017 0.00000
|
|
0.00000 0.00000 0.00115
|
|
|
|
20 interaction with atom 2 cell 174
|
|
with coordinates 2.788904E+00 1.610174E+00 -4.409062E+00
|
|
and distance 8.818124E+00
|
|
0.0018107107661960 0.0000000000999975 0.0000000000999997
|
|
0.0000000000999974 0.0018107107661720 0.0000000001000005
|
|
0.0000000001000003 0.0000000000999995 -0.0086817519543222
|
|
Trace -0.00506
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 -1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 -1.000000 0.000000
|
|
-0.00868 0.00000 0.00000
|
|
0.00000 0.00181 0.00000
|
|
0.00000 0.00000 0.00181
|
|
|
|
21 interaction with atom 2 cell 176
|
|
with coordinates 2.788904E+00 1.610174E+00 1.322719E+01
|
|
and distance 8.818124E+00
|
|
0.0018107107661960 0.0000000000999975 0.0000000001000003
|
|
0.0000000000999974 0.0018107107661720 0.0000000000999995
|
|
0.0000000000999997 0.0000000001000005 -0.0086817519543222
|
|
Trace -0.00506
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 1.000000 0.000000
|
|
-0.00868 0.00000 0.00000
|
|
0.00000 0.00181 0.00000
|
|
0.00000 0.00000 0.00181
|
|
|
|
22 interaction with atom 1 cell 231
|
|
with coordinates -5.572227E-10 9.661047E+00 0.000000E+00
|
|
and distance 9.593454E+00
|
|
-0.0002077402759813 0.0001170456562789 -0.0004652015394226
|
|
0.0001166889169778 -0.0000666762435120 0.0005870012719288
|
|
-0.0004653397537557 0.0005870860340217 -0.0000240143346155
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.290709 0.839205 -0.459591
|
|
Second local vector : 0.394072 0.542719 0.741730
|
|
Third local vector : 0.871892 0.034516 -0.488481
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
23 interaction with atom 1 cell 232
|
|
with coordinates -5.572227E-10 9.661047E+00 8.818124E+00
|
|
and distance 9.593454E+00
|
|
-0.0002077402757572 0.0001166452249004 0.0004652431804347
|
|
0.0001170893490306 -0.0000666762436721 -0.0005869014332966
|
|
0.0004652985144599 -0.0005871854717116 -0.0000240143344700
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.290709 0.839205 0.459591
|
|
Second local vector : 0.394715 0.542744 -0.741369
|
|
Third local vector : -0.871601 -0.034115 -0.489028
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00018 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
24 interaction with atom 1 cell 273
|
|
with coordinates 5.577808E+00 9.661047E+00 0.000000E+00
|
|
and distance 9.593454E+00
|
|
-0.0002077402777852 -0.0001170454576781 0.0004652139920280
|
|
-0.0001166887183769 -0.0000666762455280 0.0005870803943388
|
|
0.0004653276964995 0.0005870069152170 -0.0000240143385194
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.290709 0.839205 -0.459591
|
|
Second local vector : -0.393995 0.542716 0.741773
|
|
Third local vector : 0.871927 -0.034564 0.488415
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
25 interaction with atom 1 cell 274
|
|
with coordinates 5.577808E+00 9.661047E+00 8.818124E+00
|
|
and distance 9.593454E+00
|
|
-0.0002077402775601 -0.0001166450263043 -0.0004652552330448
|
|
-0.0001170891504345 -0.0000666762456991 -0.0005869805556947
|
|
-0.0004652860572076 -0.0005871063528939 -0.0000240143383739
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.290709 0.839205 0.459591
|
|
Second local vector : -0.394638 0.542741 -0.741413
|
|
Third local vector : -0.871636 0.034164 0.488962
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
26 interaction with atom 1 cell 126
|
|
with coordinates -2.788904E+00 -4.830523E+00 0.000000E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322977726 0.0000028273949073 -0.0002757690505189
|
|
0.0000024706556058 -0.0002736842166838 -0.0006965033968655
|
|
-0.0002757492616417 -0.0006964125345404 -0.0000240143309836
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.581418 -0.671364 -0.459591
|
|
Second local vector : -0.666951 0.069769 0.741828
|
|
Third local vector : -0.465971 0.737837 -0.488332
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
27 interaction with atom 1 cell 127
|
|
with coordinates -2.788904E+00 -4.830523E+00 8.818124E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322975485 0.0000024269628569 0.0002756622404192
|
|
0.0000028710869875 -0.0002736842168539 0.0006964896665262
|
|
0.0002758564700534 0.0006964266659090 -0.0000240143308381
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.581418 -0.671364 0.459591
|
|
Second local vector : -0.667295 0.070314 -0.741467
|
|
Third local vector : 0.465479 -0.737785 -0.488879
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
28 interaction with atom 1 cell 210
|
|
with coordinates 8.366712E+00 -4.830523E+00 0.000000E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322995066 -0.0000028708863942 0.0002758337139353
|
|
-0.0000024267622633 -0.0002736842199552 -0.0006965730266026
|
|
0.0002756850006054 -0.0006963429007546 -0.0000240143345714
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.581418 -0.671364 -0.459591
|
|
Second local vector : 0.666860 0.069625 0.741923
|
|
Third local vector : -0.466101 -0.737850 0.488187
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
29 interaction with atom 1 cell 211
|
|
with coordinates 8.366712E+00 -4.830523E+00 8.818124E+00
|
|
and distance 9.593454E+00
|
|
-0.0000007322992764 -0.0000024704543449 -0.0002757265038397
|
|
-0.0000028271936453 -0.0002736842201213 0.0006965592962508
|
|
-0.0002757918090212 0.0006963570321118 -0.0000240143344259
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.581418 -0.671364 0.459591
|
|
Second local vector : 0.667204 0.070169 -0.741563
|
|
Third local vector : 0.465610 0.737799 0.488734
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
30 interaction with atom 1 cell 133
|
|
with coordinates -5.577808E+00 -1.141124E-09 0.000000E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522003866 0.0001192941480279 -0.0007409896055900
|
|
0.0001197382721593 -0.0000712643140805 0.0001093503101060
|
|
-0.0007410702080457 0.0001094789134059 -0.0000240143309662
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.872127 -0.167841 -0.459591
|
|
Second local vector : -0.273015 -0.612556 0.741781
|
|
Third local vector : -0.406026 0.772402 0.488403
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
31 interaction with atom 1 cell 134
|
|
with coordinates -5.577808E+00 -1.141124E-09 8.818124E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522007476 0.0001196945797475 0.0007409242365093
|
|
0.0001193378404467 -0.0000712643136655 -0.0001094358183958
|
|
0.0007411359771677 -0.0001093930070820 -0.0000240143308207
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : -0.872127 -0.167841 0.459591
|
|
Second local vector : -0.272715 -0.613125 -0.741420
|
|
Third local vector : 0.406227 -0.771950 0.488950
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
32 interaction with atom 1 cell 259
|
|
with coordinates 1.115562E+01 -1.141124E-09 0.000000E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522073150 -0.0001192939501245 0.0007411597875762
|
|
-0.0001197380742554 -0.0000712643160122 0.0001094354800674
|
|
0.0007409004174370 0.0001093937335085 -0.0000240143385481
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.872127 -0.167841 -0.459591
|
|
Second local vector : 0.273136 -0.612324 0.741927
|
|
Third local vector : -0.405944 -0.772585 -0.488181
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 -0.00036
|
|
0.00000 -0.00036 0.00022
|
|
|
|
33 interaction with atom 1 cell 260
|
|
with coordinates 1.115562E+01 -1.141124E-09 8.818124E+00
|
|
and distance 9.593454E+00
|
|
-0.0002031522076688 -0.0001196943818478 -0.0007410940184912
|
|
-0.0001193376425473 -0.0000712643156043 -0.0001095209883565
|
|
-0.0007409657865540 -0.0001093078271844 -0.0000240143384026
|
|
Trace -0.00030
|
|
Transformation to local coordinates
|
|
First local vector : 0.872127 -0.167841 0.459591
|
|
Second local vector : 0.272837 -0.612894 -0.741567
|
|
Third local vector : 0.406146 0.772134 -0.488728
|
|
-0.00070 0.00043 0.00000
|
|
0.00043 0.00019 0.00036
|
|
0.00000 0.00036 0.00022
|
|
|
|
34 interaction with atom 2 cell 119
|
|
with coordinates 2.788904E+00 -8.050872E+00 4.409062E+00
|
|
and distance 9.661047E+00
|
|
0.0000209725634075 0.0000000000999166 0.0000000000999999
|
|
0.0000000000999163 -0.0006937927457782 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 -0.0002633672486622
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -1.000000 0.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
35 interaction with atom 2 cell 231
|
|
with coordinates 2.788904E+00 1.127122E+01 4.409062E+00
|
|
and distance 9.661047E+00
|
|
0.0000212411596901 0.0000000000999166 0.0000000001000002
|
|
0.0000000000999163 -0.0006938822778724 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 -0.0002633672486622
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 1.000000 0.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
36 interaction with atom 2 cell 84
|
|
with coordinates -5.577808E+00 -3.220349E+00 4.409062E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014185639 -0.0003096574319125 0.0000000000999999
|
|
-0.0003096574319124 -0.0001575396996229 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 -0.0002633672486619
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.866025 -0.500000 0.000000
|
|
Second local vector : 0.500000 -0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
37 interaction with atom 2 cell 140
|
|
with coordinates -5.577808E+00 6.440698E+00 4.409062E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014184748 0.0003095025578092 0.0000000000999999
|
|
0.0003095025578090 -0.0001577187639000 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 -0.0002633672486614
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.866025 0.500000 0.000000
|
|
Second local vector : 0.500000 0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
38 interaction with atom 2 cell 210
|
|
with coordinates 1.115562E+01 -3.220349E+00 4.409062E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014184748 0.0003096576319453 0.0000000001000002
|
|
0.0003096576319450 -0.0001575396997116 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 -0.0002633672486614
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.866025 -0.500000 0.000000
|
|
Second local vector : 0.500000 0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
39 interaction with atom 2 cell 266
|
|
with coordinates 1.115562E+01 6.440698E+00 4.409062E+00
|
|
and distance 9.661047E+00
|
|
-0.0005151014185639 -0.0003095023577764 0.0000000000999998
|
|
-0.0003095023577763 -0.0001577187638114 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 -0.0002633672486619
|
|
Trace -0.00094
|
|
Transformation to local coordinates
|
|
First local vector : 0.866025 0.500000 0.000000
|
|
Second local vector : 0.500000 -0.866025 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00069 0.00000 0.00000
|
|
0.00000 0.00002 0.00000
|
|
0.00000 0.00000 -0.00026
|
|
|
|
40 interaction with atom 2 cell 125
|
|
with coordinates -5.572507E-10 -3.220349E+00 -4.409062E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964956 0.0000396511999948 0.0000895674324309
|
|
-0.0007407704409440 -0.0004511210944090 -0.0004639482757204
|
|
-0.0004465904906046 -0.0001545243502371 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 -0.462954 -0.845122
|
|
Second local vector : 0.912185 0.161139 -0.376767
|
|
Third local vector : 0.310608 -0.871612 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
41 interaction with atom 2 cell 127
|
|
with coordinates -5.572507E-10 -3.220349E+00 1.322719E+01
|
|
and distance 1.043414E+01
|
|
-0.0000463295964172 0.0000396511999521 -0.0000895672324309
|
|
-0.0007407704409884 -0.0004511210944874 0.0004639484757205
|
|
0.0004465906906047 0.0001545245502371 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 -0.462954 0.845122
|
|
Second local vector : 0.912185 0.161139 0.376767
|
|
Third local vector : -0.310608 0.871612 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
42 interaction with atom 2 cell 167
|
|
with coordinates 5.577808E+00 -3.220349E+00 -4.409062E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964389 -0.0000396509999804 -0.0000895672324301
|
|
0.0007407706409586 -0.0004511210944654 -0.0004639482757213
|
|
0.0004465906906042 -0.0001545243502366 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 -0.462954 -0.845122
|
|
Second local vector : -0.912185 0.161139 -0.376767
|
|
Third local vector : 0.310608 0.871612 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
43 interaction with atom 2 cell 169
|
|
with coordinates 5.577808E+00 -3.220349E+00 1.322719E+01
|
|
and distance 1.043414E+01
|
|
-0.0000463295964718 -0.0000396509999622 0.0000895674324301
|
|
0.0007407706409783 -0.0004511210944325 0.0004639484757213
|
|
-0.0004465904906042 0.0001545245502366 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 -0.462954 0.845122
|
|
Second local vector : -0.912185 0.161139 0.376767
|
|
Third local vector : -0.310608 -0.871612 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
44 interaction with atom 2 cell 181
|
|
with coordinates -5.572507E-10 6.440698E+00 -4.409062E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964718 0.0007407706409775 -0.0004465746456364
|
|
-0.0000396509999614 -0.0004511210944325 0.0001544067026267
|
|
0.0000894732958901 0.0004640211216708 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 0.462954 -0.845122
|
|
Second local vector : -0.316542 -0.870544 -0.376767
|
|
Third local vector : -0.910142 0.166812 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
45 interaction with atom 2 cell 183
|
|
with coordinates -5.572507E-10 6.440698E+00 1.322719E+01
|
|
and distance 1.043414E+01
|
|
-0.0000463295964389 0.0007407706409594 0.0004465748456364
|
|
-0.0000396509999812 -0.0004511210944654 -0.0001544065026267
|
|
-0.0000894730958901 -0.0004640209216708 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.267286 0.462954 0.845122
|
|
Second local vector : -0.316542 -0.870544 0.376767
|
|
Third local vector : 0.910142 -0.166812 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
46 interaction with atom 2 cell 223
|
|
with coordinates 5.577808E+00 6.440698E+00 -4.409062E+00
|
|
and distance 1.043414E+01
|
|
-0.0000463295964172 -0.0007407704409877 0.0004465748456369
|
|
0.0000396511999514 -0.0004511210944874 0.0001544067026272
|
|
-0.0000894730958909 0.0004640211216700 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 0.462954 -0.845122
|
|
Second local vector : 0.316542 -0.870544 -0.376767
|
|
Third local vector : -0.910142 -0.166812 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
47 interaction with atom 2 cell 225
|
|
with coordinates 5.577808E+00 6.440698E+00 1.322719E+01
|
|
and distance 1.043414E+01
|
|
-0.0000463295964956 -0.0007407704409449 -0.0004465746456369
|
|
0.0000396511999957 -0.0004511210944090 -0.0001544065026272
|
|
0.0000894732958909 -0.0004640209216700 0.0000416522873776
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.267286 0.462954 0.845122
|
|
Second local vector : 0.316542 -0.870544 0.376767
|
|
Third local vector : 0.910142 0.166812 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
48 interaction with atom 2 cell 132
|
|
with coordinates -2.788904E+00 1.610174E+00 -4.409062E+00
|
|
and distance 1.043414E+01
|
|
-0.0006535168434559 -0.0003902107204685 -0.0003570073132068
|
|
0.0003902109204705 0.0001560661525454 0.0003095418730941
|
|
-0.0003571172947133 -0.0003094964714334 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.534573 0.000000 -0.845122
|
|
Second local vector : 0.595643 0.709406 -0.376767
|
|
Third local vector : 0.599535 -0.704800 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
49 interaction with atom 2 cell 134
|
|
with coordinates -2.788904E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.043414E+01
|
|
-0.0006535168434477 -0.0003902107204723 0.0003570075132068
|
|
0.0003902109204684 0.0001560661525372 -0.0003095416730940
|
|
0.0003571174947133 0.0003094966714334 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : -0.534573 0.000000 0.845122
|
|
Second local vector : 0.595643 0.709406 0.376767
|
|
Third local vector : -0.599535 0.704800 -0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
50 interaction with atom 2 cell 216
|
|
with coordinates 8.366712E+00 1.610174E+00 -4.409062E+00
|
|
and distance 1.043414E+01
|
|
-0.0006535168434477 0.0003902109204675 0.0003570075132055
|
|
-0.0003902107204714 0.0001560661525372 0.0003095418730937
|
|
0.0003571174947146 -0.0003094964714337 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.534573 0.000000 -0.845122
|
|
Second local vector : -0.595643 0.709406 -0.376767
|
|
Third local vector : 0.599535 0.704800 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 -0.00002
|
|
-0.00066 0.00031 0.00001
|
|
|
|
51 interaction with atom 2 cell 218
|
|
with coordinates 8.366712E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.043414E+01
|
|
-0.0006535168434559 0.0003902109204712 -0.0003570073132055
|
|
-0.0003902107204692 0.0001560661525454 -0.0003095416730937
|
|
-0.0003571172947146 0.0003094966714338 0.0000416522873778
|
|
Trace -0.00046
|
|
Transformation to local coordinates
|
|
First local vector : 0.534573 0.000000 0.845122
|
|
Second local vector : -0.595643 0.709406 0.376767
|
|
Third local vector : -0.599535 -0.704800 0.379229
|
|
-0.00048 0.00066 0.00000
|
|
0.00000 0.00001 0.00002
|
|
0.00066 -0.00031 0.00001
|
|
|
|
52 interaction with atom 2 cell 77
|
|
with coordinates -2.788904E+00 -8.050872E+00 4.409062E+00
|
|
and distance 1.115562E+01
|
|
-0.0002734315702388 -0.0005480142185544 0.0000000000999999
|
|
-0.0006498607493510 -0.0009653832494434 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0002517409510141
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
53 interaction with atom 2 cell 161
|
|
with coordinates 8.366712E+00 -8.050872E+00 4.409062E+00
|
|
and distance 1.115562E+01
|
|
-0.0002734315702822 0.0005480144185939 0.0000000001000003
|
|
0.0006498609493908 -0.0009653832494021 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 0.0002517409510140
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 -0.866025 0.000000
|
|
Second local vector : -0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
54 interaction with atom 2 cell 189
|
|
with coordinates -2.788904E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.115562E+01
|
|
-0.0002737001665648 0.0006500160235265 0.0000000001000003
|
|
0.0005481694927304 -0.0009651146531195 0.0000000000999995
|
|
0.0000000001000003 0.0000000000999995 0.0002517409510140
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 0.866025 0.000000
|
|
Second local vector : -0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
55 interaction with atom 2 cell 273
|
|
with coordinates 8.366712E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.115562E+01
|
|
-0.0002737001665214 -0.0006500158234870 0.0000000000999998
|
|
-0.0005481692926906 -0.0009651146531608 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0002517409510141
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
56 interaction with atom 2 cell 91
|
|
with coordinates -8.366712E+00 1.610174E+00 4.409062E+00
|
|
and distance 1.115562E+01
|
|
-0.0013110904926373 -0.0000507680913285 0.0000000000999999
|
|
0.0000510784394679 0.0000722756729424 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0002517409510140
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : -1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
57 interaction with atom 2 cell 259
|
|
with coordinates 1.394452E+01 1.610174E+00 4.409062E+00
|
|
and distance 1.115562E+01
|
|
-0.0013110904926373 0.0000507682911958 0.0000000000999998
|
|
-0.0000510782396008 0.0000722756729424 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0002517409510140
|
|
Trace -0.00099
|
|
Transformation to local coordinates
|
|
First local vector : 1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00131 0.00005 0.00000
|
|
-0.00005 0.00007 0.00000
|
|
0.00000 0.00000 0.00025
|
|
|
|
58 interaction with atom 1 cell 189
|
|
with coordinates -5.577808E+00 9.661047E+00 0.000000E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070175600 -0.0002315627804453 -0.0001608839428145
|
|
-0.0002314508871907 0.0004139903094355 0.0000442373832333
|
|
-0.0001608467286923 0.0000445814264173 -0.0002751984584949
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.673644 0.648215 -0.354995
|
|
Second local vector : 0.013620 0.491143 0.870973
|
|
Third local vector : 0.738930 0.581891 -0.339684
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
59 interaction with atom 1 cell 190
|
|
with coordinates -5.577808E+00 9.661047E+00 8.818124E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070171723 -0.0002314909753393 0.0001607906116727
|
|
-0.0002315226921430 0.0004139903097738 -0.0000444915961467
|
|
0.0001609404598131 -0.0000443268155660 -0.0002751984586277
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.673644 0.648215 0.354995
|
|
Second local vector : 0.013583 0.491114 -0.870989
|
|
Third local vector : -0.738931 -0.581915 -0.339641
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
60 interaction with atom 1 cell 314
|
|
with coordinates 1.115562E+01 9.661047E+00 0.000000E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070173191 0.0002315629828836 0.0001608602945443
|
|
0.0002314510896286 0.0004139903093029 0.0000442432823399
|
|
0.0001608707844353 0.0000445755288143 -0.0002751984585517
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.673644 0.648215 -0.354995
|
|
Second local vector : -0.013642 0.491160 0.870963
|
|
Third local vector : 0.738930 -0.581876 0.339710
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
61 interaction with atom 1 cell 315
|
|
with coordinates 1.115562E+01 9.661047E+00 8.818124E+00
|
|
and distance 1.242007E+01
|
|
0.0001794070169370 0.0002314911777817 -0.0001607665633919
|
|
0.0002315228945859 0.0004139903096355 -0.0000444974952498
|
|
-0.0001609641155463 -0.0000443209179597 -0.0002751984586845
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.673644 0.648215 0.354995
|
|
Second local vector : -0.013605 0.491131 -0.870980
|
|
Third local vector : -0.738931 0.581901 0.339666
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
62 interaction with atom 1 cell 119
|
|
with coordinates -5.572227E-10 -9.661047E+00 0.000000E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536030963 0.0002173152520695 0.0000421231714396
|
|
0.0002173469688740 0.0004385437286620 -0.0001614434106816
|
|
0.0000418232865478 -0.0001615928036079 -0.0002751984548927
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.224548 -0.907500 -0.354995
|
|
Second local vector : -0.432085 -0.233803 0.870999
|
|
Third local vector : -0.873430 0.348969 -0.339617
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
63 interaction with atom 1 cell 120
|
|
with coordinates -5.572227E-10 -9.661047E+00 8.818124E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536033180 0.0002173870573711 -0.0000418558778300
|
|
0.0002172751641164 0.0004385437284011 0.0001614898167850
|
|
-0.0000420901783762 0.0001615467985016 -0.0002751984550255
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.224548 -0.907500 0.354995
|
|
Second local vector : -0.432042 -0.233820 -0.871016
|
|
Third local vector : 0.873452 -0.348957 -0.339574
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
64 interaction with atom 1 cell 161
|
|
with coordinates 5.577808E+00 -9.661047E+00 0.000000E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536009981 -0.0002173150533203 -0.0000421198212436
|
|
-0.0002173467701244 0.0004385437259214 -0.0001615637217743
|
|
-0.0000418262410174 -0.0001614724888683 -0.0002751984585328
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.224548 -0.907500 -0.354995
|
|
Second local vector : 0.431974 -0.233847 0.871042
|
|
Third local vector : -0.873485 -0.348939 0.339507
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
65 interaction with atom 1 cell 162
|
|
with coordinates 5.577808E+00 -9.661047E+00 8.818124E+00
|
|
and distance 1.242007E+01
|
|
0.0001548536012079 -0.0002173868586176 0.0000418529276309
|
|
-0.0002172749653633 0.0004385437256623 0.0001616101278788
|
|
0.0000420935328423 0.0001614264837620 -0.0002751984586656
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.224548 -0.907500 0.354995
|
|
Second local vector : 0.431930 -0.233865 -0.871059
|
|
Third local vector : 0.873507 0.348928 0.339463
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
66 interaction with atom 1 cell 140
|
|
with coordinates -8.366712E+00 4.830523E+00 0.000000E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353729534 -0.0000141198756789 -0.0001187967255704
|
|
-0.0000142317689339 0.0000375619587751 0.0001172602514425
|
|
-0.0001189876853671 0.0001169577455528 -0.0002751984549028
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.898192 0.259286 -0.354995
|
|
Second local vector : -0.418521 -0.257293 0.871000
|
|
Third local vector : 0.134500 0.930898 0.339615
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
67 interaction with atom 1 cell 141
|
|
with coordinates -8.366712E+00 4.830523E+00 8.818124E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353730487 -0.0000141916803636 0.0001189704880314
|
|
-0.0000141599635594 0.0000375619586405 -0.0001170518446378
|
|
0.0001188143246539 -0.0001171657513029 -0.0002751984550356
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : -0.898192 0.259286 0.354995
|
|
Second local vector : -0.418515 -0.257247 -0.871016
|
|
Third local vector : -0.134521 -0.930911 0.339572
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
68 interaction with atom 1 cell 307
|
|
with coordinates 1.394452E+01 4.830523E+00 0.000000E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353746786 0.0000141601648707 0.0001188385584763
|
|
0.0000141918816753 0.0000375619519712 0.0001172232329601
|
|
0.0001189462558149 0.0001169947779680 -0.0002751984585401
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.898192 0.259286 -0.354995
|
|
Second local vector : 0.418511 -0.257223 0.871025
|
|
Third local vector : 0.134531 -0.930917 -0.339550
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 0.00003
|
|
0.00000 0.00003 0.00007
|
|
|
|
69 interaction with atom 1 cell 308
|
|
with coordinates 1.394452E+01 4.830523E+00 8.818124E+00
|
|
and distance 1.242007E+01
|
|
0.0005558353747677 0.0000142319695561 -0.0001190119209428
|
|
0.0000141200763013 0.0000375619518328 -0.0001170148261515
|
|
-0.0001187724951070 -0.0001172027837140 -0.0002751984586728
|
|
Trace 0.00032
|
|
Transformation to local coordinates
|
|
First local vector : 0.898192 0.259286 0.354995
|
|
Second local vector : 0.418505 -0.257177 -0.871042
|
|
Third local vector : -0.134552 0.930930 -0.339507
|
|
0.00033 0.00040 0.00000
|
|
0.00040 -0.00008 -0.00003
|
|
0.00000 -0.00003 0.00007
|
|
|
|
70 interaction with atom 2 cell 118
|
|
with coordinates 2.788904E+00 -8.050872E+00 -4.409062E+00
|
|
and distance 1.308033E+01
|
|
-0.0000194491867762 0.0000000001000098 0.0000000001000007
|
|
0.0000000001000097 0.0000740521578138 -0.0000420168036899
|
|
0.0000000001000000 0.0000791264476119 0.0000680139153487
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.738593 -0.674151
|
|
Second local vector : 0.000000 -0.674151 0.738593
|
|
Third local vector : -1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
71 interaction with atom 2 cell 120
|
|
with coordinates 2.788904E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.308033E+01
|
|
-0.0000194491867385 0.0000000000999853 0.0000000000999993
|
|
0.0000000000999851 0.0000740521577688 0.0000420170036899
|
|
0.0000000001000001 -0.0000791262476120 0.0000680139153471
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.738593 0.674151
|
|
Second local vector : 0.000000 -0.674151 -0.738593
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
72 interaction with atom 2 cell 230
|
|
with coordinates 2.788904E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.308033E+01
|
|
-0.0000195534613616 0.0000000000999853 0.0000000001000001
|
|
0.0000000000999851 0.0000740869159765 -0.0000790281000693
|
|
0.0000000000999993 0.0000421964022051 0.0000680139153471
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.738593 -0.674151
|
|
Second local vector : 0.000000 -0.674151 -0.738593
|
|
Third local vector : -1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
73 interaction with atom 2 cell 232
|
|
with coordinates 2.788904E+00 1.127122E+01 1.322719E+01
|
|
and distance 1.308033E+01
|
|
-0.0000195534613993 0.0000000001000098 0.0000000001000000
|
|
0.0000000001000097 0.0000740869160215 0.0000790283000693
|
|
0.0000000001000007 -0.0000421962022051 0.0000680139153487
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.738593 0.674151
|
|
Second local vector : 0.000000 -0.674151 0.738593
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
74 interaction with atom 2 cell 83
|
|
with coordinates -5.577808E+00 -3.220349E+00 -4.409062E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216568 0.0000405475728123 0.0000684405288753
|
|
0.0000405475728123 0.0000038566329588 0.0000395142000342
|
|
-0.0000365429696553 -0.0000210980511032 0.0000680139153470
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 -0.369297 -0.674151
|
|
Second local vector : 0.583832 0.337076 -0.738593
|
|
Third local vector : 0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
75 interaction with atom 2 cell 85
|
|
with coordinates -5.577808E+00 -3.220349E+00 1.322719E+01
|
|
and distance 1.308033E+01
|
|
0.0000506768216487 0.0000405475728177 -0.0000684403288753
|
|
0.0000405475728177 0.0000038566329743 -0.0000395140000342
|
|
0.0000365431696553 0.0000210982511033 0.0000680139153486
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 -0.369297 0.674151
|
|
Second local vector : 0.583832 0.337076 0.738593
|
|
Third local vector : -0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
76 interaction with atom 2 cell 139
|
|
with coordinates -5.577808E+00 6.440698E+00 -4.409062E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216358 -0.0000404871698202 -0.0000363876059847
|
|
-0.0000404871698204 0.0000039261494025 0.0000210085518445
|
|
0.0000685255271400 -0.0000395630738053 0.0000680139153484
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 0.369297 -0.674151
|
|
Second local vector : -0.583832 0.337076 0.738593
|
|
Third local vector : 0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
77 interaction with atom 2 cell 141
|
|
with coordinates -5.577808E+00 6.440698E+00 1.322719E+01
|
|
and distance 1.308033E+01
|
|
0.0000506768216753 -0.0000404871698458 0.0000363878059846
|
|
-0.0000404871698460 0.0000039261493557 -0.0000210083518445
|
|
-0.0000685253271399 0.0000395632738053 0.0000680139153468
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : -0.639641 0.369297 0.674151
|
|
Second local vector : -0.583832 0.337076 -0.738593
|
|
Third local vector : -0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
78 interaction with atom 2 cell 209
|
|
with coordinates 1.115562E+01 -3.220349E+00 -4.409062E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216753 -0.0000405473728275 -0.0000684403288747
|
|
-0.0000405473728277 0.0000038566329403 0.0000395142000340
|
|
0.0000365431696562 -0.0000210980511020 0.0000680139153468
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 -0.369297 -0.674151
|
|
Second local vector : -0.583832 0.337076 -0.738593
|
|
Third local vector : 0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
79 interaction with atom 2 cell 211
|
|
with coordinates 1.115562E+01 -3.220349E+00 1.322719E+01
|
|
and distance 1.308033E+01
|
|
0.0000506768216358 -0.0000405473728019 0.0000684405288747
|
|
-0.0000405473728021 0.0000038566329871 -0.0000395140000340
|
|
-0.0000365429696562 0.0000210982511021 0.0000680139153484
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 -0.369297 0.674151
|
|
Second local vector : -0.583832 0.337076 0.738593
|
|
Third local vector : -0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
80 interaction with atom 2 cell 265
|
|
with coordinates 1.115562E+01 6.440698E+00 -4.409062E+00
|
|
and distance 1.308033E+01
|
|
0.0000506768216487 0.0000404873698360 0.0000363878059838
|
|
0.0000404873698360 0.0000039261493897 0.0000210085518457
|
|
-0.0000685253271405 -0.0000395630738055 0.0000680139153486
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 0.369297 -0.674151
|
|
Second local vector : 0.583832 0.337076 0.738593
|
|
Third local vector : 0.500000 -0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
81 interaction with atom 2 cell 267
|
|
with coordinates 1.115562E+01 6.440698E+00 1.322719E+01
|
|
and distance 1.308033E+01
|
|
0.0000506768216568 0.0000404873698306 -0.0000363876059838
|
|
0.0000404873698306 0.0000039261493742 -0.0000210083518457
|
|
0.0000685255271405 0.0000395632738055 0.0000680139153470
|
|
Trace 0.00012
|
|
Transformation to local coordinates
|
|
First local vector : 0.639641 0.369297 0.674151
|
|
Second local vector : 0.583832 0.337076 -0.738593
|
|
Third local vector : -0.500000 0.866025 0.000000
|
|
0.00009 0.00006 0.00000
|
|
-0.00006 0.00005 0.00000
|
|
0.00000 0.00000 -0.00002
|
|
|
|
82 interaction with atom 1 cell 223
|
|
with coordinates 2.788904E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.361356E+01
|
|
0.0000058361440644 0.0000000201441741 0.0000000911493297
|
|
-0.0000000199440514 -0.0000881646578090 -0.0003350681621803
|
|
-0.0000000909498417 -0.0003349923803183 0.0004432736111224
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.236554 -0.971618
|
|
Second local vector : 0.000477 0.971618 0.236554
|
|
Third local vector : 1.000000 -0.000464 -0.000113
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
83 interaction with atom 1 cell 226
|
|
with coordinates 2.788904E+00 4.830523E+00 1.763625E+01
|
|
and distance 1.361356E+01
|
|
0.0000058361444162 0.0000000201441732 -0.0000000909493353
|
|
-0.0000000199440519 -0.0000881646670995 0.0003350095956838
|
|
0.0000000911498364 0.0003350513687999 0.0004432736036423
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.236554 0.971618
|
|
Second local vector : 0.000477 0.971618 -0.236554
|
|
Third local vector : -1.000000 0.000464 -0.000113
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
84 interaction with atom 1 cell 174
|
|
with coordinates -5.572235E-10 -1.141124E-09 -8.818124E+00
|
|
and distance 1.361356E+01
|
|
-0.0000646644572788 -0.0000407234853934 0.0002902669521324
|
|
-0.0000406833971681 -0.0000176640565195 0.0001674065355024
|
|
0.0002900228734953 0.0001676240353255 0.0004432736106445
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : -0.204862 -0.118277 -0.971618
|
|
Second local vector : -0.841029 -0.486530 0.236554
|
|
Third local vector : -0.500701 0.865620 0.000197
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
85 interaction with atom 1 cell 177
|
|
with coordinates -5.572235E-10 -1.141124E-09 1.763625E+01
|
|
and distance 1.361356E+01
|
|
-0.0000646644641600 -0.0000407234895636 -0.0002902158588481
|
|
-0.0000406834013383 -0.0000176640585670 -0.0001673769522458
|
|
-0.0002900735858074 -0.0001676532295573 0.0004432736031643
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : -0.204862 -0.118277 0.971618
|
|
Second local vector : -0.841029 -0.486530 -0.236554
|
|
Third local vector : 0.500701 -0.865621 0.000197
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
86 interaction with atom 1 cell 216
|
|
with coordinates 5.577808E+00 -1.141124E-09 -8.818124E+00
|
|
and distance 1.361356E+01
|
|
-0.0000646644574943 0.0000407236852313 -0.0002901735233715
|
|
0.0000406835970063 -0.0000176640562533 0.0001674669709715
|
|
-0.0002901159013469 0.0001675636009527 0.0004432736111206
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.204862 -0.118277 -0.971618
|
|
Second local vector : 0.841304 -0.486056 0.236554
|
|
Third local vector : -0.500239 -0.865887 -0.000067
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
87 interaction with atom 1 cell 219
|
|
with coordinates 5.577808E+00 -1.141124E-09 1.763625E+01
|
|
and distance 1.361356E+01
|
|
-0.0000646644643725 0.0000407236894051 0.0002901228300868
|
|
0.0000406836011796 -0.0000176640583139 -0.0001674373877229
|
|
0.0002901670136598 -0.0001675927951928 0.0004432736036404
|
|
Trace 0.00036
|
|
Transformation to local coordinates
|
|
First local vector : 0.204862 -0.118277 0.971618
|
|
Second local vector : 0.841304 -0.486055 -0.236554
|
|
Third local vector : 0.500239 0.865887 -0.000067
|
|
0.00057 0.00018 0.00000
|
|
0.00018 -0.00021 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
88 interaction with atom 1 cell 280
|
|
with coordinates 2.788904E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.361507E+01
|
|
0.0000148813125789 -0.0000000017029390 0.0000000103136558
|
|
0.0000000019012506 -0.0002927304258862 0.0000325814552358
|
|
-0.0000000101168003 0.0000327381259733 0.0000572041611994
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.946113 -0.323837
|
|
Second local vector : 0.000062 -0.323837 -0.946113
|
|
Third local vector : -1.000000 -0.000020 -0.000058
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
89 interaction with atom 1 cell 281
|
|
with coordinates 2.788904E+00 1.449157E+01 8.818124E+00
|
|
and distance 1.361507E+01
|
|
0.0000148813121580 -0.0000000017029431 -0.0000000101136534
|
|
0.0000000019012465 -0.0002927304255358 -0.0000327135030449
|
|
0.0000000103168022 -0.0000326056802797 0.0000572041611662
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.946113 0.323837
|
|
Second local vector : 0.000062 -0.323837 0.946113
|
|
Third local vector : 1.000000 0.000020 -0.000058
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
90 interaction with atom 1 cell 84
|
|
with coordinates -8.366712E+00 -4.830523E+00 0.000000E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274948780 -0.0001331541941959 -0.0000282198912613
|
|
-0.0001332451832153 -0.0000620216266378 -0.0000163426722092
|
|
-0.0000283481487050 -0.0000163168178015 0.0000572041552416
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : -0.819358 -0.473056 -0.323837
|
|
Second local vector : 0.280801 0.161312 -0.946113
|
|
Third local vector : 0.499803 -0.866139 0.000663
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
91 interaction with atom 1 cell 85
|
|
with coordinates -8.366712E+00 -4.830523E+00 8.818124E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274947122 -0.0001331541938555 0.0000283346212198
|
|
-0.0001332451828749 -0.0000620216268641 0.0000164089961123
|
|
0.0000282338205713 0.0000162508949535 0.0000572041552083
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : -0.819358 -0.473056 0.323837
|
|
Second local vector : 0.280802 0.161311 0.946113
|
|
Third local vector : -0.499803 0.866139 0.000664
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
92 interaction with atom 1 cell 252
|
|
with coordinates 1.394452E+01 -4.830523E+00 0.000000E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274916175 0.0001331980877135 0.0000282999325768
|
|
0.0001332016919031 -0.0000620216216858 -0.0000162726612066
|
|
0.0000282685105707 -0.0000163868299469 0.0000572041612041
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.819358 -0.473056 -0.323837
|
|
Second local vector : -0.280347 0.162098 -0.946113
|
|
Third local vector : 0.500058 0.865992 0.000196
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
93 interaction with atom 1 cell 253
|
|
with coordinates 1.394452E+01 -4.830523E+00 8.818124E+00
|
|
and distance 1.361507E+01
|
|
-0.0002158274914492 0.0001331980873691 -0.0000284142625414
|
|
0.0001332016915587 -0.0000620216219246 0.0000163389851195
|
|
-0.0000281537824431 0.0000163209071079 0.0000572041611708
|
|
Trace -0.00022
|
|
Transformation to local coordinates
|
|
First local vector : 0.819358 -0.473056 0.323837
|
|
Second local vector : -0.280347 0.162098 0.946113
|
|
Third local vector : -0.500058 -0.865992 0.000196
|
|
-0.00028 0.00008 0.00000
|
|
0.00008 0.00004 0.00000
|
|
0.00000 0.00000 0.00001
|
|
|
|
94 interaction with atom 2 cell 76
|
|
with coordinates -2.788904E+00 -8.050872E+00 -4.409062E+00
|
|
and distance 1.421995E+01
|
|
-0.0000455921530852 -0.0001784334477890 -0.0000652637460531
|
|
0.0000380253660019 -0.0001265178795741 -0.0000743233299861
|
|
-0.0000317882337673 -0.0000936844305759 -0.0000941922132896
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 -0.679401 -0.620123
|
|
Second local vector : -0.816741 0.567372 -0.104986
|
|
Third local vector : 0.423169 0.465299 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
95 interaction with atom 2 cell 78
|
|
with coordinates -2.788904E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.421995E+01
|
|
-0.0000455921531305 -0.0001784334477624 0.0000652639460531
|
|
0.0000380253660283 -0.0001265178795288 0.0000743235299861
|
|
0.0000317884337673 0.0000936846305759 -0.0000941922132896
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 -0.679401 0.620123
|
|
Second local vector : -0.816741 0.567372 0.104986
|
|
Third local vector : -0.423169 -0.465299 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
96 interaction with atom 2 cell 160
|
|
with coordinates 8.366712E+00 -8.050872E+00 -4.409062E+00
|
|
and distance 1.421995E+01
|
|
-0.0000455921531256 0.0001784336477874 0.0000652639460537
|
|
-0.0000380251660033 -0.0001265178795334 -0.0000743233299864
|
|
0.0000317884337674 -0.0000936844305753 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 -0.679401 -0.620123
|
|
Second local vector : 0.816741 0.567372 -0.104986
|
|
Third local vector : 0.423169 -0.465299 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
97 interaction with atom 2 cell 162
|
|
with coordinates 8.366712E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.421995E+01
|
|
-0.0000455921530910 0.0001784336477672 -0.0000652637460537
|
|
-0.0000380251660232 -0.0001265178795681 0.0000743235299864
|
|
-0.0000317882337674 0.0000936846305753 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 -0.679401 0.620123
|
|
Second local vector : 0.816741 0.567372 0.104986
|
|
Third local vector : -0.423169 0.465299 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
98 interaction with atom 2 cell 188
|
|
with coordinates -2.788904E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.421995E+01
|
|
-0.0000454878784679 -0.0000380853690052 -0.0000317339554385
|
|
0.0001783734447857 -0.0001266221541912 0.0000936819636239
|
|
-0.0000652389165370 0.0000743718698738 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 0.679401 -0.620123
|
|
Second local vector : 0.899729 0.423633 -0.104986
|
|
Third local vector : 0.191377 -0.599124 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
99 interaction with atom 2 cell 190
|
|
with coordinates -2.788904E+00 1.127122E+01 1.322719E+01
|
|
and distance 1.421995E+01
|
|
-0.0000454878785025 -0.0000380853689850 0.0000317341554385
|
|
0.0001783734448056 -0.0001266221541565 -0.0000936817636239
|
|
0.0000652391165370 -0.0000743716698738 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.392252 0.679401 0.620123
|
|
Second local vector : 0.899729 0.423633 0.104986
|
|
Third local vector : -0.191377 0.599124 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
100 interaction with atom 2 cell 272
|
|
with coordinates 8.366712E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.421995E+01
|
|
-0.0000454878785074 0.0000380855690101 0.0000317341554385
|
|
-0.0001783732447807 -0.0001266221541519 0.0000936819636245
|
|
0.0000652391165364 0.0000743718698734 -0.0000941922132896
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 0.679401 -0.620123
|
|
Second local vector : -0.899729 0.423633 -0.104986
|
|
Third local vector : 0.191377 0.599124 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
101 interaction with atom 2 cell 274
|
|
with coordinates 8.366712E+00 1.127122E+01 1.322719E+01
|
|
and distance 1.421995E+01
|
|
-0.0000454878784621 0.0000380855689834 -0.0000317339554385
|
|
-0.0001783732448070 -0.0001266221541972 -0.0000936817636245
|
|
-0.0000652389165364 -0.0000743716698734 -0.0000941922132896
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.392252 0.679401 0.620123
|
|
Second local vector : -0.899729 0.423633 0.104986
|
|
Third local vector : -0.191377 -0.599124 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
102 interaction with atom 2 cell 90
|
|
with coordinates -8.366712E+00 1.610174E+00 -4.409062E+00
|
|
and distance 1.421995E+01
|
|
-0.0001670850174074 0.0001081693039191 -0.0000969978014924
|
|
-0.0001082895098716 -0.0000050250152528 -0.0000193583336375
|
|
-0.0000970272503035 0.0000193128607014 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.784504 0.000000 -0.620123
|
|
Second local vector : 0.082988 -0.991005 -0.104986
|
|
Third local vector : -0.614545 -0.133825 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
103 interaction with atom 2 cell 92
|
|
with coordinates -8.366712E+00 1.610174E+00 1.322719E+01
|
|
and distance 1.421995E+01
|
|
-0.0001670850173842 0.0001081693039060 0.0000969980014924
|
|
-0.0001082895098845 -0.0000050250152760 0.0000193585336375
|
|
0.0000970274503035 -0.0000193126607014 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : -0.784504 0.000000 0.620123
|
|
Second local vector : 0.082988 -0.991005 0.104986
|
|
Third local vector : 0.614545 0.133825 0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
104 interaction with atom 2 cell 258
|
|
with coordinates 1.394452E+01 1.610174E+00 -4.409062E+00
|
|
and distance 1.421995E+01
|
|
-0.0001670850173842 -0.0001081691039213 0.0000969980014914
|
|
0.0001082897098696 -0.0000050250152760 -0.0000193583336373
|
|
0.0000970274503045 0.0000193128607016 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.784504 0.000000 -0.620123
|
|
Second local vector : -0.082988 -0.991005 -0.104986
|
|
Third local vector : -0.614545 0.133825 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 0.00005
|
|
0.00003 -0.00005 -0.00003
|
|
|
|
105 interaction with atom 2 cell 260
|
|
with coordinates 1.394452E+01 1.610174E+00 1.322719E+01
|
|
and distance 1.421995E+01
|
|
-0.0001670850174074 -0.0001081691039081 -0.0000969978014914
|
|
0.0001082897098825 -0.0000050250152528 0.0000193585336373
|
|
-0.0000970272503045 -0.0000193126607016 -0.0000941922132898
|
|
Trace -0.00027
|
|
Transformation to local coordinates
|
|
First local vector : 0.784504 0.000000 0.620123
|
|
Second local vector : -0.082988 -0.991005 0.104986
|
|
Third local vector : 0.614545 -0.133825 -0.777448
|
|
-0.00023 0.00010 0.00000
|
|
-0.00009 -0.00001 -0.00005
|
|
-0.00003 0.00005 -0.00003
|
|
|
|
106 interaction with atom 1 cell 181
|
|
with coordinates -2.788904E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.471194E+01
|
|
0.0000474489187375 -0.0000778600812199 0.0000923987501701
|
|
-0.0000779037736348 -0.0000424814998737 -0.0000533910068779
|
|
0.0000929099770819 -0.0000535967202406 -0.0000414270783000
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : -0.379135 0.218894 -0.899079
|
|
Second local vector : -0.778811 0.449216 0.437787
|
|
Third local vector : 0.499709 0.866193 0.000163
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
107 interaction with atom 1 cell 184
|
|
with coordinates -2.788904E+00 4.830523E+00 1.763625E+01
|
|
and distance 1.471194E+01
|
|
0.0000474489207328 -0.0000778600818010 -0.0000927445448491
|
|
-0.0000779037742159 -0.0000424814985401 0.0000535909669968
|
|
-0.0000925637766896 0.0000533971568193 -0.0000414270758695
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : -0.379135 0.218894 0.899079
|
|
Second local vector : -0.778812 0.449215 -0.437787
|
|
Third local vector : -0.499708 -0.866194 0.000164
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
108 interaction with atom 1 cell 265
|
|
with coordinates 8.366712E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.471194E+01
|
|
0.0000474489189606 0.0000778201928373 -0.0000925008014160
|
|
0.0000779440617026 -0.0000424815001148 -0.0000534379219613
|
|
-0.0000928075252249 -0.0000535498065189 -0.0000414270780314
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.379135 0.218894 -0.899079
|
|
Second local vector : 0.778846 0.449157 0.437787
|
|
Third local vector : 0.499656 -0.866224 -0.000193
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
109 interaction with atom 1 cell 268
|
|
with coordinates 8.366712E+00 4.830523E+00 1.763625E+01
|
|
and distance 1.471194E+01
|
|
0.0000474489209750 0.0000778201934182 0.0000928469960982
|
|
0.0000779440622835 -0.0000424814987903 0.0000536378820798
|
|
0.0000924617248366 0.0000533502430971 -0.0000414270756009
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.379135 0.218894 0.899079
|
|
Second local vector : 0.778846 0.449155 -0.437787
|
|
Third local vector : -0.499655 0.866225 -0.000194
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
110 interaction with atom 1 cell 167
|
|
with coordinates 2.788904E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.471194E+01
|
|
-0.0000874467094633 0.0000000219462654 0.0000000768060051
|
|
-0.0000000217461496 0.0000924141283294 0.0001068832258468
|
|
-0.0000000766064396 0.0001070928298536 -0.0000414270783039
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.437787 -0.899079
|
|
Second local vector : 0.000661 -0.899078 0.437787
|
|
Third local vector : -1.000000 -0.000594 0.000289
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
111 interaction with atom 1 cell 170
|
|
with coordinates 2.788904E+00 -4.830523E+00 1.763625E+01
|
|
and distance 1.471194E+01
|
|
-0.0000874467084814 0.0000000219462694 -0.0000000766060115
|
|
-0.0000000217461456 0.0000924141306763 -0.0001072825460800
|
|
0.0000000768064336 -0.0001066931030056 -0.0000414270758735
|
|
Trace -0.00004
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.437787 0.899079
|
|
Second local vector : 0.000663 -0.899078 -0.437787
|
|
Third local vector : 1.000000 0.000596 0.000290
|
|
0.00007 0.00012 0.00000
|
|
0.00012 -0.00002 0.00000
|
|
0.00000 0.00000 -0.00009
|
|
|
|
112 interaction with atom 1 cell 238
|
|
with coordinates -2.788904E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186824552 0.0000811869786586 0.0000473204355079
|
|
0.0000815120011556 -0.0001114477931389 -0.0000618239486303
|
|
0.0000470837060191 -0.0000615271931957 -0.0000259799061110
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.379099 0.875491 -0.299664
|
|
Second local vector : 0.123549 -0.273049 -0.954033
|
|
Third local vector : -0.917071 -0.398696 -0.004653
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
113 interaction with atom 1 cell 239
|
|
with coordinates -2.788904E+00 1.449157E+01 8.818124E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186826314 0.0000815156049805 -0.0000469070979013
|
|
0.0000811833741046 -0.0001114477933314 0.0000615111100552
|
|
-0.0000474966455068 0.0000618404328017 -0.0000259799061368
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.379099 0.875491 0.299664
|
|
Second local vector : 0.119877 -0.274643 0.954044
|
|
Third local vector : 0.917559 0.397600 -0.000834
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
114 interaction with atom 1 cell 321
|
|
with coordinates 8.366712E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186807672 -0.0000811831734239 -0.0000473070031640
|
|
-0.0000815154042998 -0.0001114477961314 -0.0000618332987498
|
|
-0.0000470967351427 -0.0000615178377012 -0.0000259799097538
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.379099 0.875491 -0.299664
|
|
Second local vector : -0.123537 -0.273055 -0.954033
|
|
Third local vector : -0.917073 0.398693 0.004640
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
115 interaction with atom 1 cell 322
|
|
with coordinates 8.366712E+00 1.449157E+01 8.818124E+00
|
|
and distance 1.471333E+01
|
|
0.0000241186809461 -0.0000815117997453 0.0000468940655554
|
|
-0.0000811867772492 -0.0001114477963167 0.0000615204601697
|
|
0.0000475100746274 0.0000618310773030 -0.0000259799097796
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.379099 0.875491 0.299664
|
|
Second local vector : -0.119864 -0.274649 0.954044
|
|
Third local vector : 0.917560 -0.397596 0.000821
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
116 interaction with atom 1 cell 77
|
|
with coordinates -5.577808E+00 -9.661047E+00 0.000000E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055361652 -0.0000995427132555 0.0000298184013021
|
|
-0.0000992104823792 -0.0000802235751069 0.0000719542841542
|
|
0.0000298052347708 0.0000714777986956 -0.0000259799057922
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.568648 -0.766055 -0.299664
|
|
Second local vector : 0.174450 0.243702 -0.954032
|
|
Third local vector : 0.803870 -0.594785 -0.004942
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
117 interaction with atom 1 cell 78
|
|
with coordinates -5.577808E+00 -9.661047E+00 8.818124E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055365806 -0.0000992140865455 -0.0000297536707405
|
|
-0.0000995391090423 -0.0000802235747080 -0.0000714397772061
|
|
-0.0000298695652723 -0.0000719919077919 -0.0000259799058179
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.568648 -0.766055 0.299664
|
|
Second local vector : 0.177665 0.241320 0.954044
|
|
Third local vector : -0.803165 0.595755 -0.001125
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
118 interaction with atom 1 cell 203
|
|
with coordinates 1.115562E+01 -9.661047E+00 0.000000E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055360284 0.0000995429158237 -0.0000298416297414
|
|
0.0000992106849474 -0.0000802235746925 0.0000720335605318
|
|
-0.0000297815975386 0.0000713985219246 -0.0000259799061306
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.568648 -0.766055 -0.299664
|
|
Second local vector : -0.174383 0.243751 -0.954031
|
|
Third local vector : 0.803884 0.594765 0.005022
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
119 interaction with atom 1 cell 204
|
|
with coordinates 1.115562E+01 -9.661047E+00 8.818124E+00
|
|
and distance 1.471333E+01
|
|
-0.0000071055364424 0.0000992142891133 0.0000297772991892
|
|
0.0000995393116099 -0.0000802235742950 -0.0000715190535865
|
|
0.0000298463280489 -0.0000719126310241 -0.0000259799061564
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.568648 -0.766055 0.299664
|
|
Second local vector : -0.177595 0.241371 0.954044
|
|
Third local vector : -0.803181 -0.595734 0.001208
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
120 interaction with atom 1 cell 91
|
|
with coordinates -1.115562E+01 -1.141124E-09 0.000000E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068098379 -0.0000178646978042 0.0000772523087174
|
|
-0.0000181897203014 0.0000606776985358 -0.0000101450632081
|
|
0.0000767752648383 -0.0000099352657731 -0.0000259799057968
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.947747 -0.109436 -0.299664
|
|
Second local vector : 0.298271 0.029280 -0.954032
|
|
Third local vector : 0.113180 -0.993562 0.004892
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
121 interaction with atom 1 cell 92
|
|
with coordinates -1.115562E+01 -1.141124E-09 8.818124E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068096229 -0.0000181933248312 -0.0000767744405549
|
|
-0.0000178610939553 0.0000606776983043 0.0000099439948409
|
|
-0.0000772527348326 0.0000101367352687 -0.0000259799058226
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : -0.947747 -0.109436 0.299664
|
|
Second local vector : 0.297816 0.033254 0.954044
|
|
Third local vector : -0.114372 0.993437 0.001075
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
122 interaction with atom 1 cell 300
|
|
with coordinates 1.673342E+01 -1.141124E-09 0.000000E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068146341 0.0000178649010261 -0.0000773288593584
|
|
0.0000181899235226 0.0000606776992910 -0.0000102447162412
|
|
-0.0000766982994970 -0.0000098356264654 -0.0000259799097475
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.947747 -0.109436 -0.299664
|
|
Second local vector : -0.298308 0.028953 -0.954030
|
|
Third local vector : 0.113082 0.993572 -0.005205
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 0.00002
|
|
0.00000 0.00002 0.00006
|
|
|
|
123 interaction with atom 1 cell 301
|
|
with coordinates 1.673342E+01 -1.141124E-09 8.818124E+00
|
|
and distance 1.471333E+01
|
|
-0.0001480068144148 0.0000181935280534 0.0000768513911916
|
|
0.0000178612971779 0.0000606776990654 0.0000100436478666
|
|
0.0000771761694871 0.0000100370959531 -0.0000259799097732
|
|
Trace -0.00011
|
|
Transformation to local coordinates
|
|
First local vector : 0.947747 -0.109436 0.299664
|
|
Second local vector : -0.297854 0.032924 0.954044
|
|
Third local vector : -0.114273 -0.993448 -0.001392
|
|
-0.00010 0.00010 0.00000
|
|
0.00010 -0.00008 -0.00002
|
|
0.00000 -0.00002 0.00006
|
|
|
|
124 interaction with atom 2 cell 70
|
|
with coordinates -5.572503E-10 -1.288140E+01 4.409062E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037566262 0.0000276657283602 0.0000000000999999
|
|
-0.0001096842675514 -0.0000633899107878 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.188982 -0.981981 0.000000
|
|
Second local vector : 0.981981 -0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
125 interaction with atom 2 cell 112
|
|
with coordinates 5.577808E+00 -1.288140E+01 4.409062E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037565648 -0.0000276655283728 0.0000000000999999
|
|
0.0001096844675389 -0.0000633899107288 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 0.0000351780517442
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.188982 -0.981981 0.000000
|
|
Second local vector : -0.981981 -0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
126 interaction with atom 2 cell 238
|
|
with coordinates -5.572503E-10 1.610174E+01 4.409062E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037565648 0.0001100722308832 0.0000000001000002
|
|
-0.0000283634399892 -0.0000635689749172 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 0.0000351780517442
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.188982 0.981981 0.000000
|
|
Second local vector : -0.981981 -0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
127 interaction with atom 2 cell 280
|
|
with coordinates 5.577808E+00 1.610174E+01 4.409062E+00
|
|
and distance 1.475749E+01
|
|
0.0000156037566262 -0.0001100720308958 0.0000000000999998
|
|
0.0000283636399767 -0.0000635689749763 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517447
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.188982 0.981981 0.000000
|
|
Second local vector : 0.981981 -0.188982 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
128 interaction with atom 2 cell 36
|
|
with coordinates -8.366712E+00 -8.050872E+00 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000083949343924 0.0000145079893394 0.0000000000999999
|
|
-0.0001239276815330 -0.0000395702839589 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517444
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.755929 -0.654654 0.000000
|
|
Second local vector : 0.654654 -0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
129 interaction with atom 2 cell 147
|
|
with coordinates -8.366712E+00 1.127122E+01 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000081263380983 0.0001233850441435 0.0000000000999999
|
|
-0.0000139649517682 -0.0000396598160638 0.0000000001000002
|
|
0.0000000001000002 0.0000000000999996 0.0000351780517449
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.755929 0.654654 0.000000
|
|
Second local vector : -0.654654 -0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
130 interaction with atom 2 cell 203
|
|
with coordinates 1.394452E+01 -8.050872E+00 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000083949343809 -0.0000145077892486 0.0000000001000002
|
|
0.0001239278816238 -0.0000395702839696 0.0000000000999996
|
|
0.0000000000999999 0.0000000001000002 0.0000351780517449
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.755929 -0.654654 0.000000
|
|
Second local vector : -0.654654 -0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
131 interaction with atom 2 cell 314
|
|
with coordinates 1.394452E+01 1.127122E+01 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000081263381097 -0.0001233848440527 0.0000000000999999
|
|
0.0000139651518591 -0.0000396598160531 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517444
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.755929 0.654654 0.000000
|
|
Second local vector : 0.654654 -0.755929 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
132 interaction with atom 2 cell 43
|
|
with coordinates -1.115562E+01 -3.220349E+00 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566498159 -0.0000830733861084 0.0000000000999999
|
|
0.0000553622847640 0.0000311914314626 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517442
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.944911 -0.327327 0.000000
|
|
Second local vector : -0.327327 0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
133 interaction with atom 2 cell 98
|
|
with coordinates -1.115562E+01 6.440698E+00 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566497448 -0.0000549743213868 0.0000000000999999
|
|
0.0000823756745250 0.0000313704955801 0.0000000001000001
|
|
0.0000000000999998 0.0000000001000004 0.0000351780517442
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : -0.944911 0.327327 0.000000
|
|
Second local vector : 0.327327 0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
134 interaction with atom 2 cell 252
|
|
with coordinates 1.673342E+01 -3.220349E+00 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566497448 0.0000830735861413 0.0000000000999998
|
|
-0.0000553620847310 0.0000311914313917 0.0000000001000004
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517442
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.944911 -0.327327 0.000000
|
|
Second local vector : 0.327327 0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00005 0.00000
|
|
-0.00009 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
135 interaction with atom 2 cell 307
|
|
with coordinates 1.673342E+01 6.440698E+00 4.409062E+00
|
|
and distance 1.475749E+01
|
|
-0.0000791566498159 0.0000549745214197 0.0000000000999999
|
|
-0.0000823754744920 0.0000313704956510 0.0000000001000001
|
|
0.0000000000999999 0.0000000001000001 0.0000351780517442
|
|
Trace -0.00001
|
|
Transformation to local coordinates
|
|
First local vector : 0.944911 0.327327 0.000000
|
|
Second local vector : -0.327327 0.944911 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00008 0.00009 0.00000
|
|
-0.00005 0.00003 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
136 interaction with atom 1 cell 230
|
|
with coordinates -5.572227E-10 9.661047E+00 -8.818124E+00
|
|
and distance 1.573382E+01
|
|
0.0000195602516945 -0.0000059395819067 -0.0000678356154298
|
|
-0.0000063908171043 0.0000290655856979 -0.0000494888113315
|
|
-0.0000674453216673 -0.0000496168886694 0.0001230846104879
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.177255 0.511692 -0.840685
|
|
Second local vector : 0.971945 -0.043175 -0.231210
|
|
Third local vector : -0.154604 -0.858083 -0.489684
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
137 interaction with atom 1 cell 233
|
|
with coordinates -5.572227E-10 9.661047E+00 1.763625E+01
|
|
and distance 1.573382E+01
|
|
0.0000195602516435 -0.0000064345090336 0.0000675422943583
|
|
-0.0000058958890066 0.0000290655854223 0.0000494326886031
|
|
0.0000677390397633 0.0000496734117729 0.0001230846104555
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.177255 0.511692 0.840685
|
|
Second local vector : 0.972325 -0.041053 0.229999
|
|
Third local vector : 0.152201 0.858187 -0.490254
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
138 interaction with atom 1 cell 272
|
|
with coordinates 5.577808E+00 9.661047E+00 -8.818124E+00
|
|
and distance 1.573382E+01
|
|
0.0000195602514423 0.0000059397817831 0.0000678235609477
|
|
0.0000063910169809 0.0000290655858341 -0.0000495679313964
|
|
0.0000674577770471 -0.0000495377675193 0.0001230846106018
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.177255 0.511692 -0.840685
|
|
Second local vector : -0.971783 -0.044071 -0.231721
|
|
Third local vector : -0.155620 0.858038 0.489442
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
139 interaction with atom 1 cell 275
|
|
with coordinates 5.577808E+00 9.661047E+00 1.763625E+01
|
|
and distance 1.573382E+01
|
|
0.0000195602513923 0.0000064347089054 -0.0000675298398718
|
|
0.0000058960888782 0.0000290655855475 0.0000495118086555
|
|
-0.0000677510951389 0.0000495942906098 0.0001230846105695
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.177255 0.511692 0.840685
|
|
Second local vector : -0.972166 -0.041944 0.230508
|
|
Third local vector : 0.153211 -0.858144 0.490015
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
140 interaction with atom 1 cell 125
|
|
with coordinates -2.788904E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.573382E+01
|
|
0.0000213499462188 0.0000074242977692 0.0000767886560190
|
|
0.0000069730625711 0.0000272758911480 -0.0000338764268474
|
|
0.0000766803395295 -0.0000337273243611 0.0001230846100336
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.354511 -0.409354 -0.840685
|
|
Second local vector : -0.447830 0.863587 -0.231659
|
|
Third local vector : 0.820835 0.294358 -0.489472
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
141 interaction with atom 1 cell 128
|
|
with coordinates -2.788904E+00 -4.830523E+00 1.763625E+01
|
|
and distance 1.573382E+01
|
|
0.0000213499464159 0.0000069293698170 -0.0000765929185624
|
|
0.0000074679898446 0.0000272758906143 0.0000336505915003
|
|
-0.0000768756758091 0.0000339535569298 0.0001230846100012
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.354511 -0.409354 0.840685
|
|
Second local vector : -0.449860 0.862856 0.230447
|
|
Third local vector : -0.819725 -0.296494 -0.490044
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
142 interaction with atom 1 cell 209
|
|
with coordinates 8.366712E+00 -4.830523E+00 -8.818124E+00
|
|
and distance 1.573382E+01
|
|
0.0000213499463965 -0.0000074677902377 -0.0000768529179592
|
|
-0.0000069291702103 0.0000272758909958 -0.0000338067957213
|
|
-0.0000766156770173 -0.0000337969567572 0.0001230846104855
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.354511 -0.409354 -0.840685
|
|
Second local vector : 0.446742 0.863976 -0.232307
|
|
Third local vector : 0.821428 -0.293214 0.489164
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
143 interaction with atom 1 cell 212
|
|
with coordinates 8.366712E+00 -4.830523E+00 1.763625E+01
|
|
and distance 1.573382E+01
|
|
0.0000213499465997 -0.0000069728622867 0.0000766575805068
|
|
-0.0000074240974839 0.0000272758904659 0.0000335809603863
|
|
0.0000768114133006 0.0000340231893384 0.0001230846104531
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.354511 -0.409354 0.840685
|
|
Second local vector : 0.448780 0.863246 0.231092
|
|
Third local vector : -0.820316 0.295358 0.489740
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
144 interaction with atom 1 cell 132
|
|
with coordinates -5.577808E+00 -1.141124E-09 -8.818124E+00
|
|
and distance 1.573382E+01
|
|
0.0000320285582194 0.0000007640708743 0.0000089718515462
|
|
0.0000013026909022 0.0000165972791513 0.0000835176520492
|
|
0.0000092160058185 0.0000831923991824 0.0001230846100354
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.531766 -0.102338 -0.840685
|
|
Second local vector : 0.523809 -0.819765 -0.231538
|
|
Third local vector : -0.665469 -0.563482 0.489529
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
145 interaction with atom 1 cell 135
|
|
with coordinates -5.577808E+00 -1.141124E-09 1.763625E+01
|
|
and distance 1.573382E+01
|
|
0.0000320285575745 0.0000012589986339 -0.0000090696351673
|
|
0.0000008077634361 0.0000165972794595 -0.0000832350939765
|
|
-0.0000091178240085 -0.0000834745548578 0.0001230846100031
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : -0.531766 -0.102338 0.840685
|
|
Second local vector : 0.522158 -0.821159 0.230324
|
|
Third local vector : 0.666765 0.561450 0.490101
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00005 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
146 interaction with atom 1 cell 258
|
|
with coordinates 1.115562E+01 -1.141124E-09 -8.818124E+00
|
|
and distance 1.573382E+01
|
|
0.0000320285581181 -0.0000007638705900 -0.0000091416383600
|
|
-0.0000013024906175 0.0000165972791621 0.0000834324773111
|
|
-0.0000090458200376 0.0000832775743030 0.0001230846106024
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.531766 -0.102338 -0.840685
|
|
Second local vector : -0.524669 -0.819035 -0.232171
|
|
Third local vector : -0.664791 0.564542 -0.489229
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 0.00004
|
|
0.00000 0.00004 0.00000
|
|
|
|
147 interaction with atom 1 cell 261
|
|
with coordinates 1.115562E+01 -1.141124E-09 1.763625E+01
|
|
and distance 1.573382E+01
|
|
0.0000320285574804 -0.0000012587983534 0.0000092398219774
|
|
-0.0000008075631559 0.0000165972794632 -0.0000831499192391
|
|
0.0000089480382228 -0.0000835597299789 0.0001230846105701
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.531766 -0.102338 0.840685
|
|
Second local vector : -0.523019 -0.820433 0.230957
|
|
Third local vector : 0.666090 -0.562509 -0.489804
|
|
0.00012 0.00007 0.00000
|
|
0.00007 0.00006 -0.00004
|
|
0.00000 -0.00004 0.00000
|
|
|
|
148 interaction with atom 1 cell 112
|
|
with coordinates 2.788904E+00 -1.449157E+01 0.000000E+00
|
|
and distance 1.669449E+01
|
|
0.0000532920712206 0.0000000019010521 0.0000000394195140
|
|
-0.0000000017031379 -0.0000556747298714 0.0000614542157721
|
|
-0.0000000392227366 0.0000614585955856 0.0000065165800150
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.964495 -0.264103
|
|
Second local vector : 0.000176 0.264103 -0.964495
|
|
Third local vector : 1.000000 -0.000047 0.000170
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
149 interaction with atom 1 cell 113
|
|
with coordinates 2.788904E+00 -1.449157E+01 8.818124E+00
|
|
and distance 1.669449E+01
|
|
0.0000532920708121 0.0000000019010517 -0.0000000392195121
|
|
-0.0000000017031376 -0.0000556747294167 -0.0000615468341686
|
|
0.0000000394227397 -0.0000613655792477 0.0000065165800447
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.964495 0.264103
|
|
Second local vector : 0.000176 0.264103 0.964495
|
|
Third local vector : -1.000000 0.000047 0.000170
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
150 interaction with atom 1 cell 147
|
|
with coordinates -1.115562E+01 9.661047E+00 0.000000E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330301071 0.0000471859107571 0.0000531862540781
|
|
0.0000471823065678 0.0000260503714582 -0.0000306812401219
|
|
0.0000532593894328 -0.0000307748662012 0.0000065165800125
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : -0.835277 0.482247 -0.264103
|
|
Second local vector : 0.228750 -0.131999 -0.964495
|
|
Third local vector : -0.499986 -0.866033 -0.000058
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
151 interaction with atom 1 cell 148
|
|
with coordinates -1.115562E+01 9.661047E+00 8.818124E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330298681 0.0000471859103836 -0.0000532664371696
|
|
0.0000471823061935 0.0000260503712654 0.0000307278493271
|
|
-0.0000531788081278 0.0000307286580402 0.0000065165800421
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : -0.835277 0.482247 0.264103
|
|
Second local vector : 0.228750 -0.131999 0.964495
|
|
Third local vector : 0.499986 0.866033 -0.000058
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
152 interaction with atom 1 cell 340
|
|
with coordinates 1.673342E+01 9.661047E+00 0.000000E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330285381 -0.0000471857117990 -0.0000531744584187
|
|
-0.0000471821076094 0.0000260503733917 -0.0000307527604431
|
|
-0.0000532707879249 -0.0000307033480781 0.0000065165839096
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.835277 0.482247 -0.264103
|
|
Second local vector : -0.228620 -0.132225 -0.964495
|
|
Third local vector : -0.500046 0.865999 -0.000193
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
153 interaction with atom 1 cell 341
|
|
with coordinates 1.673342E+01 9.661047E+00 8.818124E+00
|
|
and distance 1.669449E+01
|
|
-0.0000284330282945 -0.0000471857114249 0.0000532550415043
|
|
-0.0000471821072353 0.0000260503732043 0.0000307993696400
|
|
0.0000531906066141 0.0000306571399075 0.0000065165839392
|
|
Trace 0.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.835277 0.482247 0.264103
|
|
Second local vector : -0.228620 -0.132224 0.964495
|
|
Third local vector : 0.500046 -0.865999 -0.000193
|
|
-0.00002 0.00007 0.00000
|
|
0.00007 -0.00003 0.00000
|
|
0.00000 0.00000 0.00005
|
|
|
|
154 interaction with atom 2 cell 29
|
|
with coordinates -5.577808E+00 -1.288140E+01 4.409062E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534874 0.0000124517740495 0.0000000001000000
|
|
0.0000124517740495 0.0000197596080930 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224925
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
155 interaction with atom 2 cell 154
|
|
with coordinates 1.115562E+01 -1.288140E+01 4.409062E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534277 -0.0000124515740368 0.0000000001000001
|
|
-0.0000124515740368 0.0000197596081532 0.0000000000999998
|
|
0.0000000001000001 0.0000000000999998 0.0000425577224929
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 -0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
156 interaction with atom 2 cell 196
|
|
with coordinates -5.577808E+00 1.610174E+01 4.409062E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534277 -0.0000124515740368 0.0000000001000001
|
|
-0.0000124515740368 0.0000197596081532 0.0000000000999998
|
|
0.0000000001000001 0.0000000000999998 0.0000425577224929
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : -0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
157 interaction with atom 2 cell 321
|
|
with coordinates 1.115562E+01 1.610174E+01 4.409062E+00
|
|
and distance 1.673342E+01
|
|
0.0000053816534874 0.0000124517740495 0.0000000001000000
|
|
0.0000124517740495 0.0000197596080930 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224925
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : 0.500000 0.866025 0.000000
|
|
Second local vector : 0.866025 -0.500000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
158 interaction with atom 2 cell 50
|
|
with coordinates -1.394452E+01 1.610174E+00 4.409062E+00
|
|
and distance 1.673342E+01
|
|
0.0000269485854887 0.0000000000999247 0.0000000001000000
|
|
0.0000000000999247 -0.0000018073239067 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224933
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : -1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
159 interaction with atom 2 cell 300
|
|
with coordinates 1.952233E+01 1.610174E+00 4.409062E+00
|
|
and distance 1.673342E+01
|
|
0.0000269485854887 0.0000000000999247 0.0000000001000000
|
|
0.0000000000999247 -0.0000018073239067 0.0000000001000001
|
|
0.0000000001000000 0.0000000001000001 0.0000425577224933
|
|
Trace 0.00007
|
|
Transformation to local coordinates
|
|
First local vector : 1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
0.00003 0.00000 0.00000
|
|
0.00000 0.00000 0.00000
|
|
0.00000 0.00000 0.00004
|
|
|
|
160 interaction with atom 2 cell 69
|
|
with coordinates -5.572503E-10 -1.288140E+01 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360638 -0.0000022730252364 0.0000146214523403
|
|
-0.0000087982925833 -0.0000093972354969 0.0000153577040461
|
|
-0.0000348115191716 -0.0000203569570996 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 -0.842957 -0.512939
|
|
Second local vector : 0.684973 0.277974 -0.673455
|
|
Third local vector : 0.710277 -0.460602 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
161 interaction with atom 2 cell 71
|
|
with coordinates -5.572503E-10 -1.288140E+01 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000399037360400 -0.0000022730252504 -0.0000146212523403
|
|
-0.0000087982925975 -0.0000093972355191 -0.0000153575040461
|
|
0.0000348117191716 0.0000203571570996 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 -0.842957 0.512939
|
|
Second local vector : 0.684973 0.277974 0.673455
|
|
Third local vector : -0.710277 0.460602 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
162 interaction with atom 2 cell 111
|
|
with coordinates 5.577808E+00 -1.288140E+01 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360580 0.0000022732252460 -0.0000146212523391
|
|
0.0000087984925930 -0.0000093972355027 0.0000153577040455
|
|
0.0000348117191728 -0.0000203569571007 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 -0.842957 -0.512939
|
|
Second local vector : -0.684973 0.277974 -0.673455
|
|
Third local vector : 0.710277 0.460602 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
163 interaction with atom 2 cell 113
|
|
with coordinates 5.577808E+00 -1.288140E+01 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000399037360492 0.0000022732252419 0.0000146214523391
|
|
0.0000087984925892 -0.0000093972355099 -0.0000153575040455
|
|
-0.0000348115191728 0.0000203571571006 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 -0.842957 0.512939
|
|
Second local vector : -0.684973 0.277974 0.673455
|
|
Third local vector : -0.710277 -0.460602 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
164 interaction with atom 2 cell 237
|
|
with coordinates -5.572503E-10 1.610174E+01 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360492 0.0000092605835588 -0.0000347297052118
|
|
0.0000019315402357 -0.0000093277190945 0.0000203046897926
|
|
0.0000148284244620 -0.0000154015028592 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 0.842957 -0.512939
|
|
Second local vector : 0.986753 0.138586 -0.084330
|
|
Third local vector : 0.000000 -0.519825 -0.854273
|
|
-0.00001 0.00000 -0.00001
|
|
0.00003 -0.00004 0.00002
|
|
0.00003 -0.00001 0.00002
|
|
|
|
165 interaction with atom 2 cell 239
|
|
with coordinates -5.572503E-10 1.610174E+01 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000399037360580 0.0000092605835629 0.0000347299052118
|
|
0.0000019315402395 -0.0000093277190873 -0.0000203044897927
|
|
-0.0000148282244620 0.0000154017028593 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.162227 0.842957 0.512939
|
|
Second local vector : 0.986753 0.138586 0.084330
|
|
Third local vector : 0.000000 0.519825 -0.854273
|
|
-0.00001 0.00000 0.00001
|
|
0.00003 -0.00004 -0.00002
|
|
-0.00003 0.00001 0.00002
|
|
|
|
166 interaction with atom 2 cell 279
|
|
with coordinates 5.577808E+00 1.610174E+01 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000399037360400 -0.0000092603835673 0.0000347299052105
|
|
-0.0000019313402441 -0.0000093277191037 0.0000203046897916
|
|
-0.0000148282244631 -0.0000154015028598 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 0.842957 -0.512939
|
|
Second local vector : 0.986753 -0.138586 0.084330
|
|
Third local vector : 0.000000 -0.519825 -0.854273
|
|
-0.00001 0.00000 -0.00001
|
|
-0.00003 -0.00004 -0.00002
|
|
0.00003 0.00001 0.00002
|
|
|
|
167 interaction with atom 2 cell 281
|
|
with coordinates 5.577808E+00 1.610174E+01 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000399037360638 -0.0000092603835533 -0.0000347297052105
|
|
-0.0000019313402299 -0.0000093277190815 -0.0000203044897916
|
|
0.0000148284244631 0.0000154017028598 0.0000211209012722
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.162227 0.842957 0.512939
|
|
Second local vector : 0.986753 -0.138586 -0.084330
|
|
Third local vector : 0.000000 0.519825 -0.854273
|
|
-0.00001 0.00000 0.00001
|
|
-0.00003 -0.00004 0.00002
|
|
-0.00003 -0.00001 0.00002
|
|
|
|
168 interaction with atom 2 cell 35
|
|
with coordinates -8.366712E+00 -8.050872E+00 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000121254781871 0.0000141064444399 -0.0000002192879684
|
|
0.0000067774011168 -0.0000371059769562 -0.0000402290884787
|
|
0.0000059241171041 0.0000205426071091 0.0000211209012729
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 -0.561971 -0.512939
|
|
Second local vector : 0.760867 -0.479279 -0.437462
|
|
Third local vector : 0.000000 -0.674151 0.738593
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 -0.00003 -0.00001
|
|
-0.00004 -0.00004 0.00000
|
|
|
|
169 interaction with atom 2 cell 37
|
|
with coordinates -8.366712E+00 -8.050872E+00 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000121254781543 0.0000141064444204 0.0000002194879684
|
|
0.0000067774010970 -0.0000371059769907 0.0000402292884787
|
|
-0.0000059239171041 -0.0000205424071091 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 -0.561971 0.512939
|
|
Second local vector : 0.760867 -0.479279 0.437462
|
|
Third local vector : 0.000000 0.674151 0.738593
|
|
-0.00001 0.00000 -0.00001
|
|
-0.00001 -0.00003 0.00001
|
|
0.00004 0.00004 0.00000
|
|
|
|
170 interaction with atom 2 cell 146
|
|
with coordinates -8.366712E+00 1.127122E+01 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000122297528330 -0.0000071790890693 0.0000059894990748
|
|
-0.0000137043564162 -0.0000370712187277 -0.0000203411645872
|
|
-0.0000002238190093 0.0000403263750997 0.0000211209012721
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 0.561971 -0.512939
|
|
Second local vector : -0.101754 -0.732192 -0.673455
|
|
Third local vector : -0.754032 -0.384817 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
171 interaction with atom 2 cell 148
|
|
with coordinates -8.366712E+00 1.127122E+01 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000122297527546 -0.0000071790891134 -0.0000059892990749
|
|
-0.0000137043564605 -0.0000370712188045 0.0000203413645872
|
|
0.0000002240190093 -0.0000403261750997 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.648908 0.561971 0.512939
|
|
Second local vector : -0.101754 -0.732192 0.673455
|
|
Third local vector : 0.754032 0.384817 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
172 interaction with atom 2 cell 202
|
|
with coordinates 1.394452E+01 -8.050872E+00 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000121254781314 -0.0000141062444486 0.0000002194879683
|
|
-0.0000067772011253 -0.0000371059770122 -0.0000402290884771
|
|
-0.0000059239171039 0.0000205426071103 0.0000211209012728
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 -0.561971 -0.512939
|
|
Second local vector : 0.760867 0.479279 0.437462
|
|
Third local vector : 0.000000 -0.674151 0.738593
|
|
-0.00001 0.00000 0.00001
|
|
0.00001 -0.00003 0.00001
|
|
-0.00004 0.00004 0.00000
|
|
|
|
173 interaction with atom 2 cell 204
|
|
with coordinates 1.394452E+01 -8.050872E+00 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000121254782099 -0.0000141062444045 -0.0000002192879682
|
|
-0.0000067772010810 -0.0000371059769354 0.0000402292884770
|
|
0.0000059241171039 -0.0000205424071103 0.0000211209012721
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 -0.561971 0.512939
|
|
Second local vector : 0.760867 0.479279 -0.437462
|
|
Third local vector : 0.000000 0.674151 0.738593
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00003 -0.00001
|
|
0.00004 -0.00004 0.00000
|
|
|
|
174 interaction with atom 2 cell 313
|
|
with coordinates 1.394452E+01 1.127122E+01 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000122297527774 0.0000071792890852 -0.0000059892990751
|
|
0.0000137045564322 -0.0000370712187830 -0.0000203411645859
|
|
0.0000002240190094 0.0000403263751013 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 0.561971 -0.512939
|
|
Second local vector : 0.101754 -0.732192 -0.673455
|
|
Third local vector : -0.754032 0.384817 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
175 interaction with atom 2 cell 315
|
|
with coordinates 1.394452E+01 1.127122E+01 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000122297528102 0.0000071792891048 0.0000059894990751
|
|
0.0000137045564520 -0.0000370712187485 0.0000203413645859
|
|
-0.0000002238190094 -0.0000403261751013 0.0000211209012729
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.648908 0.561971 0.512939
|
|
Second local vector : 0.101754 -0.732192 0.673455
|
|
Third local vector : 0.754032 -0.384817 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
176 interaction with atom 2 cell 42
|
|
with coordinates -1.115562E+01 -3.220349E+00 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179684795 0.0000123733629955 -0.0000349490931784
|
|
0.0000197024063188 -0.0000274134866640 0.0000199246986847
|
|
0.0000207524415671 -0.0000051408042507 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 -0.280986 -0.512939
|
|
Second local vector : 0.584859 -0.389696 -0.711391
|
|
Third local vector : 0.000000 -0.877031 0.480433
|
|
-0.00001 -0.00001 0.00001
|
|
0.00004 0.00000 -0.00004
|
|
0.00000 -0.00001 -0.00002
|
|
|
|
177 interaction with atom 2 cell 44
|
|
with coordinates -1.115562E+01 -3.220349E+00 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000218179685142 0.0000123733630147 0.0000349492931783
|
|
0.0000197024063383 -0.0000274134866309 -0.0000199244986847
|
|
-0.0000207522415671 0.0000051410042507 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 -0.280986 0.512939
|
|
Second local vector : 0.584859 -0.389696 0.711391
|
|
Third local vector : 0.000000 0.877031 0.480433
|
|
-0.00001 -0.00001 -0.00001
|
|
0.00004 0.00000 0.00004
|
|
0.00000 0.00001 -0.00002
|
|
|
|
178 interaction with atom 2 cell 97
|
|
with coordinates -1.115562E+01 6.440698E+00 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179684726 -0.0000192401153695 0.0000206108514141
|
|
-0.0000127148480226 -0.0000274830030882 0.0000049837605407
|
|
-0.0000350354381827 -0.0000199691180000 0.0000211209012724
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 0.280986 -0.512939
|
|
Second local vector : 0.583220 0.454217 -0.673455
|
|
Third local vector : 0.043755 -0.845419 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
179 interaction with atom 2 cell 99
|
|
with coordinates -1.115562E+01 6.440698E+00 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000218179685179 -0.0000192401153438 -0.0000206106514141
|
|
-0.0000127148479966 -0.0000274830030413 -0.0000049835605407
|
|
0.0000350356381827 0.0000199693180000 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : -0.811135 0.280986 0.512939
|
|
Second local vector : 0.583220 0.454217 0.673455
|
|
Third local vector : -0.043755 0.845419 -0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
180 interaction with atom 2 cell 251
|
|
with coordinates 1.673342E+01 -3.220349E+00 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179685179 -0.0000123731629903 0.0000349492931806
|
|
-0.0000197022063136 -0.0000274134866259 0.0000199246986853
|
|
-0.0000207522415659 -0.0000051408042501 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 -0.280986 -0.512939
|
|
Second local vector : 0.584859 0.389696 0.711391
|
|
Third local vector : 0.000000 -0.877031 0.480433
|
|
-0.00001 0.00001 0.00001
|
|
-0.00004 0.00000 0.00004
|
|
0.00000 0.00001 -0.00002
|
|
|
|
181 interaction with atom 2 cell 253
|
|
with coordinates 1.673342E+01 -3.220349E+00 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000218179684726 -0.0000123731630160 -0.0000349490931806
|
|
-0.0000197022063395 -0.0000274134866728 -0.0000199244986853
|
|
0.0000207524415659 0.0000051410042501 0.0000211209012724
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 -0.280986 0.512939
|
|
Second local vector : 0.584859 0.389696 -0.711391
|
|
Third local vector : 0.000000 0.877031 0.480433
|
|
-0.00001 0.00001 -0.00001
|
|
-0.00004 0.00000 -0.00004
|
|
0.00000 -0.00001 -0.00002
|
|
|
|
182 interaction with atom 2 cell 306
|
|
with coordinates 1.673342E+01 6.440698E+00 -4.409062E+00
|
|
and distance 1.719136E+01
|
|
-0.0000218179685142 0.0000192403153682 -0.0000206106514153
|
|
0.0000127150480213 -0.0000274830030463 0.0000049837605414
|
|
0.0000350356381805 -0.0000199691179994 0.0000211209012723
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 0.280986 -0.512939
|
|
Second local vector : -0.583220 0.454217 -0.673455
|
|
Third local vector : 0.043755 0.845419 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 -0.00001
|
|
0.00001 -0.00004 -0.00002
|
|
|
|
183 interaction with atom 2 cell 308
|
|
with coordinates 1.673342E+01 6.440698E+00 1.322719E+01
|
|
and distance 1.719136E+01
|
|
-0.0000218179684795 0.0000192403153490 0.0000206108514153
|
|
0.0000127150480019 -0.0000274830030794 -0.0000049835605414
|
|
-0.0000350354381805 0.0000199693179994 0.0000211209012730
|
|
Trace -0.00003
|
|
Transformation to local coordinates
|
|
First local vector : 0.811135 0.280986 0.512939
|
|
Second local vector : -0.583220 0.454217 0.673455
|
|
Third local vector : -0.043755 -0.845419 0.532308
|
|
-0.00001 0.00004 0.00000
|
|
-0.00001 0.00000 0.00001
|
|
-0.00001 0.00004 -0.00002
|
|
|
|
184 interaction with atom 1 cell 188
|
|
with coordinates -5.577808E+00 9.661047E+00 -8.818124E+00
|
|
and distance 1.760048E+01
|
|
0.0000160162335990 0.0000575611971643 -0.0000159834584672
|
|
0.0000577754016689 -0.0000569722577539 0.0000500368115170
|
|
-0.0000158438725642 0.0000498174871921 -0.0001208188609678
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.475368 0.457423 -0.751524
|
|
Second local vector : -0.836507 -0.499619 0.225025
|
|
Third local vector : -0.272544 0.735625 0.620141
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
185 interaction with atom 1 cell 191
|
|
with coordinates -5.577808E+00 9.661047E+00 1.763625E+01
|
|
and distance 1.760048E+01
|
|
0.0000160162334093 0.0000577353131709 0.0000159003893697
|
|
0.0000576012851168 -0.0000569722568466 -0.0000499069173659
|
|
0.0000159273412550 -0.0000499469790869 -0.0001208188612872
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.475368 0.457423 0.751524
|
|
Second local vector : -0.835405 -0.502573 -0.222530
|
|
Third local vector : 0.275905 -0.733611 0.621041
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
186 interaction with atom 1 cell 313
|
|
with coordinates 1.115562E+01 9.661047E+00 -8.818124E+00
|
|
and distance 1.760048E+01
|
|
0.0000160162335791 -0.0000575609968087 0.0000160075095009
|
|
-0.0000577752013138 -0.0000569722577258 0.0000500309131282
|
|
0.0000158202195849 0.0000498233855129 -0.0001208188608543
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.475368 0.457423 -0.751524
|
|
Second local vector : 0.836548 -0.499509 0.225117
|
|
Third local vector : -0.272420 -0.735700 -0.620108
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
187 interaction with atom 1 cell 316
|
|
with coordinates 1.115562E+01 9.661047E+00 1.763625E+01
|
|
and distance 1.760048E+01
|
|
0.0000160162333952 -0.0000577351128112 -0.0000159240404141
|
|
-0.0000576010847565 -0.0000569722568242 -0.0000499010189809
|
|
-0.0000159032882854 -0.0000499528774115 -0.0001208188611737
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.475368 0.457423 0.751524
|
|
Second local vector : 0.835446 -0.502463 -0.222623
|
|
Third local vector : 0.275780 0.733686 -0.621008
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
188 interaction with atom 1 cell 118
|
|
with coordinates -5.572227E-10 -9.661047E+00 -8.818124E+00
|
|
and distance 1.760048E+01
|
|
0.0000112169908153 -0.0000605059576073 -0.0000353328477776
|
|
-0.0000603719295528 -0.0000521730149379 -0.0000388652232110
|
|
-0.0000352293725988 -0.0000386250764011 -0.0001208188612396
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.158456 -0.640393 -0.751524
|
|
Second local vector : 0.851031 -0.474513 0.224908
|
|
Third local vector : -0.500638 -0.603932 0.620184
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
189 interaction with atom 1 cell 121
|
|
with coordinates -5.572227E-10 -9.661047E+00 1.763625E+01
|
|
and distance 1.760048E+01
|
|
0.0000112169912103 -0.0000603318407201 0.0000352623639045
|
|
-0.0000605460452251 -0.0000521730146052 0.0000387284629901
|
|
0.0000353002547369 0.0000387622351574 -0.0001208188615590
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.158456 -0.640393 0.751524
|
|
Second local vector : 0.853036 -0.472083 -0.222414
|
|
Third local vector : 0.497214 0.605834 0.621082
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
190 interaction with atom 1 cell 160
|
|
with coordinates 5.577808E+00 -9.661047E+00 -8.818124E+00
|
|
and distance 1.760048E+01
|
|
0.0000112169905758 0.0000605061574646 0.0000353298958915
|
|
0.0000603721294106 -0.0000521730147354 -0.0000387449098200
|
|
0.0000352327253782 -0.0000387453888424 -0.0001208188609659
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.158456 -0.640393 -0.751524
|
|
Second local vector : -0.852136 -0.473176 0.223536
|
|
Third local vector : -0.498754 0.604980 -0.620680
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
191 interaction with atom 1 cell 163
|
|
with coordinates 5.577808E+00 -9.661047E+00 1.763625E+01
|
|
and distance 1.760048E+01
|
|
0.0000112169909589 0.0000603320405818 -0.0000352590120152
|
|
0.0000605462450865 -0.0000521730144009 0.0000386081495985
|
|
-0.0000353032075129 0.0000388825475992 -0.0001208188612853
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.158456 -0.640393 0.751524
|
|
Second local vector : -0.854134 -0.470741 -0.221039
|
|
Third local vector : 0.495325 -0.606877 -0.621573
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
192 interaction with atom 1 cell 139
|
|
with coordinates -8.366712E+00 4.830523E+00 -8.818124E+00
|
|
and distance 1.760048E+01
|
|
-0.0000886672604209 -0.0000026636419886 -0.0000512805504345
|
|
-0.0000028778464936 0.0000477112362961 -0.0000112252165265
|
|
-0.0000511092003256 -0.0000111381833796 -0.0001208188612387
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.633825 0.182969 -0.751524
|
|
Second local vector : 0.015150 0.974369 0.224447
|
|
Third local vector : 0.773328 0.130875 -0.620351
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
193 interaction with atom 1 cell 142
|
|
with coordinates -8.366712E+00 4.830523E+00 1.763625E+01
|
|
and distance 1.760048E+01
|
|
-0.0000886672595465 -0.0000028377579377 0.0000511267974706
|
|
-0.0000027037298832 0.0000477112361495 0.0000112326826015
|
|
0.0000512633511602 0.0000111311165230 -0.0001208188615581
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : -0.633825 0.182969 0.751524
|
|
Second local vector : 0.018261 0.974887 -0.221950
|
|
Third local vector : -0.773261 -0.126954 -0.621249
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
194 interaction with atom 1 cell 306
|
|
with coordinates 1.394452E+01 4.830523E+00 -8.818124E+00
|
|
and distance 1.760048E+01
|
|
-0.0000886672604739 0.0000027039301534 0.0000512391194611
|
|
0.0000028379582081 0.0000477112363241 -0.0000111881908707
|
|
0.0000511510318103 -0.0000111752086213 -0.0001208188608541
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.633825 0.182969 -0.751524
|
|
Second local vector : -0.015956 0.974504 0.223800
|
|
Third local vector : 0.773312 -0.129859 0.620584
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 -0.00002
|
|
0.00000 -0.00002 -0.00005
|
|
|
|
195 interaction with atom 1 cell 309
|
|
with coordinates 1.394452E+01 4.830523E+00 1.763625E+01
|
|
and distance 1.760048E+01
|
|
-0.0000886672596057 0.0000028780461033 -0.0000510849664916
|
|
0.0000026638415981 0.0000477112361736 0.0000111956569420
|
|
-0.0000513047826396 0.0000111681417610 -0.0001208188611735
|
|
Trace -0.00016
|
|
Transformation to local coordinates
|
|
First local vector : 0.633825 0.182969 0.751524
|
|
Second local vector : -0.019062 0.975018 -0.221305
|
|
Third local vector : -0.773242 0.125943 0.621478
|
|
-0.00015 0.00005 0.00000
|
|
0.00005 0.00003 0.00002
|
|
0.00000 0.00002 -0.00005
|
|
|
|
196 interaction with atom 1 cell 196
|
|
with coordinates -8.366712E+00 1.449157E+01 0.000000E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978071509 0.0000391201308545 -0.0000048103369534
|
|
0.0000391036909315 -0.0000858602359924 -0.0000027550657210
|
|
-0.0000049359037820 -0.0000028718451777 -0.0000004835035909
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : -0.633783 0.731829 -0.250491
|
|
Second local vector : -0.251621 -0.501282 -0.827891
|
|
Third local vector : -0.731441 -0.461674 0.501848
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 -0.00001
|
|
0.00000 -0.00001 -0.00001
|
|
|
|
197 interaction with atom 1 cell 197
|
|
with coordinates -8.366712E+00 1.449157E+01 8.818124E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978070506 0.0000391201310305 0.0000049742675255
|
|
0.0000391036911075 -0.0000858602360862 0.0000028497956084
|
|
0.0000047723741414 0.0000027775158232 -0.0000004835036037
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : -0.633783 0.731829 0.250491
|
|
Second local vector : -0.253111 -0.502222 0.826866
|
|
Third local vector : 0.730927 0.460651 0.503534
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 0.00001
|
|
0.00000 0.00001 -0.00001
|
|
|
|
198 interaction with atom 1 cell 346
|
|
with coordinates 1.394452E+01 1.449157E+01 0.000000E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978062846 -0.0000391217325263 0.0000047791541966
|
|
-0.0000391016884136 -0.0000858602345995 -0.0000027456361310
|
|
0.0000049674881123 -0.0000028812775352 -0.0000004835017591
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : 0.633783 0.731829 -0.250491
|
|
Second local vector : 0.251318 -0.501091 -0.828099
|
|
Third local vector : -0.731546 0.461881 -0.501504
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 0.00001
|
|
0.00000 0.00001 -0.00001
|
|
|
|
199 interaction with atom 1 cell 347
|
|
with coordinates 1.394452E+01 1.449157E+01 8.818124E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978061836 -0.0000391217327002 -0.0000049426847699
|
|
-0.0000391016885875 -0.0000858602346990 0.0000028403660238
|
|
-0.0000048035584727 0.0000027869481864 -0.0000004835017719
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : 0.633783 0.731829 0.250491
|
|
Second local vector : 0.252808 -0.502030 0.827075
|
|
Third local vector : 0.731032 -0.460860 -0.503190
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 -0.00001
|
|
0.00000 -0.00001 -0.00001
|
|
|
|
200 interaction with atom 1 cell 70
|
|
with coordinates -2.788904E+00 -1.449157E+01 0.000000E+00
|
|
and distance 1.760165E+01
|
|
-0.0000406978062846 -0.0000391217325263 0.0000047791541966
|
|
-0.0000391016884136 -0.0000858602345995 -0.0000027456361310
|
|
0.0000049674881123 -0.0000028812775352 -0.0000004835017591
|
|
Trace -0.00013
|
|
Transformation to local coordinates
|
|
First local vector : -0.316891 -0.914786 -0.250491
|
|
Second local vector : 0.558880 0.033284 -0.828580
|
|
Third local vector : 0.766311 -0.402565 0.500708
|
|
-0.00010 0.00003 0.00000
|
|
0.00003 -0.00002 -0.00001
|
|
0.00000 -0.00001 -0.00001
|