2023-10-07 15:03:56 +08:00
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PrimativeCell:
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- [ 1.548010265167714, -2.681232429908652, 0.000000000000000 ] # a
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- [ 1.548010265167714, 2.681232429908652, 0.000000000000000 ] # b
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- [ 0.000000000000000, 0.000000000000000, 5.061224103556595 ] # c
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SuperCellMultiplier: [ 1, 2, 1 ]
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SuperCellDeformation:
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- [ 1, 0, 0]
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- [ 1, 1, 0]
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- [ 0, 0, 1]
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PrimativeCellBasisNumber: [ 8, 8, 8 ]
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AtomPositionInputFile:
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FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.5/14.2.5.5/phonopy.yaml"
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Format: "yaml"
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2023-10-07 15:52:49 +08:00
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QpointDataInputFile: { FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.5/14.2.5.5/band.hdf5", Format: "hdf5" }
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QpointDataOutputFile:
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2023-10-07 15:03:56 +08:00
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- { FileName: "test/14.2.5.5.result.yaml", Format: "yaml" }
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- { FileName: "test/14.2.5.5.result.human-readable.yaml", Format: "yaml-human-readable" }
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- { FileName: "test/14.2.5.5.result.zpp", Format: "zpp" }
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