mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-29 06:35:28 -04:00
173 lines
8.7 KiB
Text
173 lines
8.7 KiB
Text
PSF
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1 !NTITLE
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None
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36 !NATOM
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1 NM00 1 NAME O O 0.0 15.999400 0
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2 NM00 1 NAME O O 0.0 15.999400 0
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3 NM00 1 NAME O O 0.0 15.999400 0
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4 NM00 1 NAME O O 0.0 15.999400 0
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5 NM00 1 NAME O O 0.0 15.999400 0
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6 NM00 1 NAME O O 0.0 15.999400 0
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7 NM00 1 NAME O O 0.0 15.999400 0
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8 NM00 1 NAME O O 0.0 15.999400 0
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9 NM00 1 NAME O O 0.0 15.999400 0
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10 NM00 1 NAME O O 0.0 15.999400 0
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11 NM00 1 NAME O O 0.0 15.999400 0
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12 NM00 1 NAME O O 0.0 15.999400 0
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13 NM00 1 NAME O O 0.0 15.999400 0
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14 NM00 1 NAME O O 0.0 15.999400 0
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15 NM00 1 NAME O O 0.0 15.999400 0
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16 NM00 1 NAME O O 0.0 15.999400 0
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17 NM00 1 NAME O O 0.0 15.999400 0
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18 NM00 1 NAME O O 0.0 15.999400 0
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19 NM00 1 NAME O O 0.0 15.999400 0
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20 NM00 1 NAME O O 0.0 15.999400 0
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21 NM00 1 NAME O O 0.0 15.999400 0
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22 NM00 1 NAME O O 0.0 15.999400 0
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23 NM00 1 NAME O O 0.0 15.999400 0
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24 NM00 1 NAME O O 0.0 15.999400 0
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25 NM00 1 NAME Si Si 0.0 28.085500 0
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26 NM00 1 NAME Si Si 0.0 28.085500 0
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27 NM00 1 NAME Si Si 0.0 28.085500 0
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28 NM00 1 NAME Si Si 0.0 28.085500 0
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29 NM00 1 NAME Si Si 0.0 28.085500 0
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30 NM00 1 NAME Si Si 0.0 28.085500 0
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31 NM00 1 NAME Si Si 0.0 28.085500 0
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32 NM00 1 NAME Si Si 0.0 28.085500 0
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33 NM00 1 NAME Si Si 0.0 28.085500 0
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34 NM00 1 NAME Si Si 0.0 28.085500 0
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35 NM00 1 NAME Si Si 0.0 28.085500 0
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36 NM00 1 NAME Si Si 0.0 28.085500 0
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48 !NBOND
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25 1 25 12 25 7 25 10
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26 11 26 9 26 2 26 8
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27 3 27 14 27 5 27 16
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28 6 28 4 28 15 28 13
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29 9 29 20 29 15 29 18
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30 19 30 17 30 10 30 16
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31 11 31 22 31 13 31 24
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32 14 32 12 32 23 32 21
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33 17 33 4 33 23 33 2
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34 3 34 1 34 18 34 24
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35 19 35 6 35 21 35 8
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36 22 36 20 36 7 36 5
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96 !NTHETA
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34 1 25 33 2 26 34 3 27
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33 4 28 36 5 27 35 6 28
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36 7 25 35 8 26 29 9 26
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30 10 25 31 11 26 32 12 25
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31 13 28 32 14 27 29 15 28
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30 16 27 33 17 30 34 18 29
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35 19 30 36 20 29 35 21 32
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36 22 31 33 23 32 34 24 31
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7 25 1 12 25 1 10 25 1
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12 25 7 10 25 7 12 25 10
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8 26 2 9 26 2 11 26 2
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9 26 8 11 26 8 11 26 9
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16 27 5 14 27 5 16 27 14
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16 27 3 14 27 3 5 27 3
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15 28 13 15 28 6 13 28 6
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6 28 4 15 28 4 13 28 4
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15 29 9 20 29 18 20 29 15
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20 29 9 18 29 15 18 29 9
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17 30 10 17 30 16 19 30 10
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19 30 17 19 30 16 16 30 10
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24 31 22 24 31 13 22 31 13
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24 31 11 22 31 11 13 31 11
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23 32 21 23 32 14 21 32 14
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14 32 12 23 32 12 21 32 12
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17 33 2 23 33 2 4 33 2
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23 33 17 17 33 4 23 33 4
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24 34 18 24 34 1 24 34 3
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3 34 1 18 34 1 18 34 3
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8 35 6 19 35 6 19 35 8
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21 35 6 21 35 19 21 35 8
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7 36 5 22 36 7 22 36 20
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22 36 5 20 36 7 20 36 5
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144 !NPHI
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1 25 7 36 1 25 12 32
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1 25 10 30 7 25 1 34
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7 25 12 32 7 25 10 30
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12 25 1 34 12 25 7 36
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12 25 10 30 10 25 1 34
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10 25 7 36 10 25 12 32
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2 26 8 35 2 26 9 29
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2 26 11 31 11 26 8 35
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11 26 9 29 11 26 2 33
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8 26 9 29 8 26 2 33
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8 26 11 31 9 26 8 35
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9 26 2 33 9 26 11 31
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16 27 14 32 16 27 5 36
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16 27 3 34 5 27 16 30
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5 27 14 32 5 27 3 34
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14 27 16 30 14 27 5 36
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14 27 3 34 3 27 16 30
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3 27 14 32 3 27 5 36
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15 28 6 35 15 28 4 33
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15 28 13 31 13 28 6 35
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13 28 15 29 13 28 4 33
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6 28 15 29 6 28 4 33
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6 28 13 31 4 28 6 35
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4 28 15 29 4 28 13 31
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18 29 15 28 20 29 15 28
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9 29 15 28 18 29 20 36
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15 29 20 36 9 29 20 36
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18 29 9 26 15 29 9 26
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20 29 9 26 15 29 18 34
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20 29 18 34 9 29 18 34
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10 30 17 33 19 30 17 33
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16 30 17 33 17 30 10 25
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19 30 10 25 16 30 10 25
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10 30 19 35 17 30 19 35
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16 30 19 35 10 30 16 27
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17 30 16 27 19 30 16 27
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22 31 24 34 22 31 13 28
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22 31 11 26 13 31 24 34
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13 31 22 36 13 31 11 26
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24 31 22 36 24 31 13 28
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24 31 11 26 11 31 24 34
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11 31 22 36 11 31 13 28
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23 32 14 27 23 32 12 25
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23 32 21 35 21 32 14 27
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21 32 23 33 21 32 12 25
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14 32 23 33 14 32 12 25
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14 32 21 35 12 32 14 27
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12 32 23 33 12 32 21 35
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2 33 17 30 2 33 23 32
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2 33 4 28 23 33 17 30
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23 33 4 28 23 33 2 26
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17 33 23 32 17 33 4 28
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17 33 2 26 4 33 17 30
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4 33 23 32 4 33 2 26
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18 34 24 31 1 34 24 31
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3 34 24 31 18 34 1 25
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3 34 1 25 24 34 1 25
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18 34 3 27 1 34 3 27
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24 34 3 27 1 34 18 29
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3 34 18 29 24 34 18 29
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6 35 8 26 19 35 8 26
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21 35 8 26 6 35 19 30
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8 35 19 30 21 35 19 30
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6 35 21 32 19 35 21 32
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8 35 21 32 19 35 6 28
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8 35 6 28 21 35 6 28
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20 36 7 25 22 36 7 25
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5 36 7 25 7 36 22 31
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20 36 22 31 5 36 22 31
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7 36 20 29 22 36 20 29
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5 36 20 29 7 36 5 27
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20 36 5 27 22 36 5 27
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0 !NIMPHI
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0 !NDON
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0 !NNB
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0 !NGRP
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