mp-15543-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 0.0000000000000000, 10.2254562500000006 ] # c
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mass: 28.085500
- symbol: Si # 183
coordinates: [ 0.1090770800000000, 0.1926212400000000, 0.0408418800000000 ]
mass: 28.085500
- symbol: Si # 184
coordinates: [ 0.1089039300000000, 0.1273931800000000, 0.5182238900000000 ]
mass: 28.085500
- symbol: Zr # 185
coordinates: [ 0.7500000000000000, 0.9112047100000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 186
coordinates: [ 0.7500000000000000, 0.0887952900000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 187
coordinates: [ 0.2500000000000000, 0.0887952900000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 188
coordinates: [ 0.2500000000000000, 0.9112047100000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 189
coordinates: [ 0.2500000000000000, 0.4112047100000000, 0.7500000000000000 ]
mass: 91.224000
- symbol: Zr # 190
coordinates: [ 0.2500000000000000, 0.5887952900000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 191
coordinates: [ 0.7500000000000000, 0.5887952900000000, 0.2500000000000000 ]
mass: 91.224000
- symbol: Zr # 192
coordinates: [ 0.7500000000000000, 0.4112047100000000, 0.7500000000000000 ]
mass: 91.224000
poscar_order:
- 1
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The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.
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