2023-10-06 15:53:09 +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: [ 2, 2, 1 ]
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PrimativeCellBasisNumber: [ 8, 8, 8 ]
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AtomPositionInputFile:
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FileName: "/home/chn/Documents/lammps-SiC/14/14.2/14.2.4/14.2.4.4/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/14/14.2/14.2.4/14.2.4.4/band.hdf5", Format: "hdf5" }
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QpointDataOutputFile:
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2023-10-06 15:53:09 +08:00
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- { FileName: "test/14.2.4.4.result.yaml", Format: "yaml" }
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- { FileName: "test/14.2.4.4.result.human-readable.yaml", Format: "yaml-human-readable" }
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- { FileName: "test/14.2.4.4.result.zpp", Format: "zpp" }
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