mirror of
https://github.com/triqs/dft_tools
synced 2024-11-05 13:43:49 +01:00
11d394fd5b
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp * added global header triqs_dft_tools/triqs_dft_tools.hpp * python dir based on single cmakelist file * registered C++ tests for plovasp * corrected imports for py3 tests for plovasp * corrected block order in sigma_from_file and srvo3_Gloc * exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5 * moved vasp converter bash scripts from dir shells to bin dir
218 lines
4.3 KiB
Plaintext
218 lines
4.3 KiB
Plaintext
Title
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P LATTICE,NONEQUIV.ATOMS: 3221_Pm-3m
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MODE OF CALC=RELA unit=bohr
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7.260500 7.260500 7.260500 90.000000 90.000000 90.000000
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ATOM 1: X=0.50000000 Y=0.50000000 Z=0.50000000
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MULT= 1 ISPLIT= 2
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Sr NPT= 781 R0=0.00001000 RMT= 2.50000 Z: 38.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000
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MULT= 1 ISPLIT= 2
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V NPT= 781 R0=0.00005000 RMT= 1.91 Z: 23.0
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LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
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0.0000000 1.0000000 0.0000000
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0.0000000 0.0000000 1.0000000
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ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
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MULT= 3 ISPLIT=-2
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-3: X=0.00000000 Y=0.50000000 Z=0.00000000
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-3: X=0.00000000 Y=0.00000000 Z=0.50000000
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O NPT= 781 R0=0.00010000 RMT= 1.70 Z: 8.0
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LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
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0.0000000 1.0000000 0.0000000
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-1.0000000 0.0000000 0.0000000
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48 NUMBER OF SYMMETRY OPERATIONS
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0-1 0.00000000
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1
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-1 0 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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2
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-1 0 0 0.00000000
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0 0-1 0.00000000
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0-1 0 0.00000000
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3
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-1 0 0 0.00000000
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0 0 1 0.00000000
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0-1 0 0.00000000
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4
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-1 0 0 0.00000000
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0 0-1 0.00000000
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0 1 0 0.00000000
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5
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-1 0 0 0.00000000
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0 0 1 0.00000000
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0 1 0 0.00000000
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6
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-1 0 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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7
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-1 0 0 0.00000000
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0 1 0 0.00000000
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0 0 1 0.00000000
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8
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0-1 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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9
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0-1 0 0.00000000
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-1 0 0 0.00000000
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0 0 1 0.00000000
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10
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0 0-1 0.00000000
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-1 0 0 0.00000000
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0-1 0 0.00000000
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11
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0 0 1 0.00000000
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-1 0 0 0.00000000
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0-1 0 0.00000000
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12
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0 0-1 0.00000000
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-1 0 0 0.00000000
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0 1 0 0.00000000
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13
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0 0 1 0.00000000
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-1 0 0 0.00000000
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0 1 0 0.00000000
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14
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0-1 0.00000000
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15
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0 1 0 0.00000000
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-1 0 0 0.00000000
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0 0 1 0.00000000
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16
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0-1 0 0.00000000
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0 0-1 0.00000000
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-1 0 0 0.00000000
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17
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0-1 0 0.00000000
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0 0 1 0.00000000
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-1 0 0 0.00000000
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18
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0 0-1 0.00000000
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0-1 0 0.00000000
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-1 0 0 0.00000000
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19
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0 0 1 0.00000000
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0-1 0 0.00000000
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-1 0 0 0.00000000
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20
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0 0-1 0.00000000
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0 1 0 0.00000000
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-1 0 0 0.00000000
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21
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0 0 1 0.00000000
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0 1 0 0.00000000
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-1 0 0 0.00000000
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22
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0 1 0 0.00000000
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0 0-1 0.00000000
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-1 0 0 0.00000000
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23
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0 1 0 0.00000000
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0 0 1 0.00000000
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-1 0 0 0.00000000
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24
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0-1 0 0.00000000
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0 0-1 0.00000000
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1 0 0 0.00000000
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25
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0-1 0 0.00000000
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0 0 1 0.00000000
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1 0 0 0.00000000
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26
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0 0-1 0.00000000
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0-1 0 0.00000000
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1 0 0 0.00000000
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27
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0 0 1 0.00000000
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0-1 0 0.00000000
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1 0 0 0.00000000
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28
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0 0-1 0.00000000
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0 1 0 0.00000000
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1 0 0 0.00000000
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29
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0 0 1 0.00000000
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0 1 0 0.00000000
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1 0 0 0.00000000
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30
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0 1 0 0.00000000
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0 0-1 0.00000000
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1 0 0 0.00000000
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31
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0 1 0 0.00000000
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0 0 1 0.00000000
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1 0 0 0.00000000
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32
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0-1 0.00000000
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33
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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34
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0 0-1 0.00000000
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1 0 0 0.00000000
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0-1 0 0.00000000
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35
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0 0 1 0.00000000
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1 0 0 0.00000000
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0-1 0 0.00000000
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36
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0 0-1 0.00000000
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1 0 0 0.00000000
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0 1 0 0.00000000
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37
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0 0 1 0.00000000
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1 0 0 0.00000000
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0 1 0 0.00000000
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38
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0 1 0 0.00000000
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1 0 0 0.00000000
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0 0-1 0.00000000
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39
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0 1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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40
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1 0 0 0.00000000
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0-1 0 0.00000000
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0 0-1 0.00000000
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41
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1 0 0 0.00000000
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0-1 0 0.00000000
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0 0 1 0.00000000
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42
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1 0 0 0.00000000
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0 0-1 0.00000000
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0-1 0 0.00000000
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1 0 0 0.00000000
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0 0 1 0.00000000
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0-1 0 0.00000000
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44
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1 0 0 0.00000000
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0 0-1 0.00000000
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0 1 0 0.00000000
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45
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1 0 0 0.00000000
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0 0 1 0.00000000
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0 1 0 0.00000000
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46
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0-1 0.00000000
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47
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1 0 0 0.00000000
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0 1 0 0.00000000
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0 0 1 0.00000000
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48
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