data: 5751 structures, 9 DFT jobs
Browse files
dft/1856/phonon/band.conf
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DIM = 2 1 1
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PRIMITIVE_AXES = 1/2 1/2 0 -1/2 1/2 0 0 0 1
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BAND = 0.000000 0.000000 0.000000 0.266279 0.266279 0.000000 0.000000 0.500000 0.000000 0.000000 0.500000 0.500000 0.266279 0.266279 0.500000 0.000000 0.000000 0.500000 0.000000 0.000000 0.000000 -0.500000 0.500000 0.000000 -0.266279 0.733721 0.000000 -0.266279 0.733721 0.500000 -0.500000 0.500000 0.500000 -0.500000 0.500000 0.000000
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BAND_LABELS = G X S R A Z G Y X1 A1 T Y
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BAND_POINTS = 101
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dft/2571/phonon/d002/scf.out.gz
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version https://git-lfs.github.com/spec/v1
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oid sha256:
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size
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version https://git-lfs.github.com/spec/v1
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oid sha256:76528766191abb88f4d35e3cd7f9f774def15b36b727abaf4e00d053124b5c36
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size 4051
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dft/2571/phonon/plan.json
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{"displacements": 10}
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