Candidate_v1.6.1
Candidate_v1.7.0
ChemicalSpaceEvaluator
stable
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Last change
on this file since 8d56a6 was ccb487, checked in by Frederik Heber <heber@…>, 14 years ago |
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TremoloParser now always writes current domain as "# Box ..." into file.
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-
Property mode
set to
100644
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File size:
463 bytes
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| Line | |
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| 1 | # ATOMDATA Id type x=3 u=3 neighbors=4
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| 2 | # Box 20 0 0 0 20 0 0 0 20
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| 3 | 1 O 7.36404 5 5.01 0 0 0 4 0 0 0
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| 4 | 2 OS 5.50419 6.07129 5 0 0 0 4 5 0 0
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| 5 | 3 OS 5.50419 3.92871 5.01 0 0 0 4 6 0 0
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| 6 | 4 C 6.13037 5 5 0 0 0 1 2 3 0
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| 7 | 5 CT 4.12159 5.74744 5.01 0 0 0 2 6 7 8
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| 8 | 6 CT 4.12159 4.25256 5 0 0 0 3 5 9 10
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| 9 | 7 H1 3.52075 6.15873 5.8045 0 0 0 5 0 0 0
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| 10 | 8 H1 3.52075 6.15873 4.1955 0 0 0 5 0 0 0
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| 11 | 9 H1 3.52075 3.84127 5.8045 0 0 0 6 0 0 0
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| 12 | 10 H1 3.52075 3.84127 4.1955 0 0 0 6 0 0 0
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