mp-16691-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
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- [ 0.0000000000000000, 11.1331504100000007, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.4124210700000006 ] # c
points:
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- symbol: Li # 13
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mass: 87.620000
- symbol: Sr # 183
coordinates: [ 0.5000000000000000, 0.6478411900000000, 0.6234053500000000 ]
mass: 87.620000
- symbol: Sr # 184
coordinates: [ 0.5000000000000000, 0.3521588100000000, 0.3765946500000000 ]
mass: 87.620000
poscar_order:
- 1
- 2
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- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
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- 21
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- 23
- 24
- 25
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- 80
- 81
- 82
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- 96
- 97
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- 99
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- 107
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- 109
- 110
- 111
- 112
- 113
- 114
- 115
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- 182
- 183
- 184
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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