mp-22961-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.2305264099999995, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.2305264099999995, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.2305264099999995 ] # c
points:
- symbol: Li # 1
coordinates: [ 0.1250000000000000, 0.3750000000000000, 0.3750000000000000 ]
mass: 6.941000
- symbol: Li # 2
coordinates: [ 0.1250000000000000, 0.1250000000000000, 0.1250000000000000 ]
mass: 6.941000
- symbol: Li # 3
coordinates: [ 0.8750000000000000, 0.6250000000000000, 0.3750000000000000 ]
mass: 6.941000
- symbol: Li # 4
coordinates: [ 0.8750000000000000, 0.3750000000000000, 0.6250000000000000 ]
mass: 6.941000
- symbol: Li # 5
coordinates: [ 0.1250000000000000, 0.8750000000000000, 0.8750000000000000 ]
mass: 6.941000
- symbol: Li # 6
coordinates: [ 0.1250000000000000, 0.6250000000000000, 0.6250000000000000 ]
mass: 6.941000
- symbol: Li # 7
coordinates: [ 0.8750000000000000, 0.1250000000000000, 0.8750000000000000 ]
mass: 6.941000
- symbol: Li # 8
coordinates: [ 0.8750000000000000, 0.8750000000000000, 0.1250000000000000 ]
mass: 6.941000
- symbol: Li # 9
coordinates: [ 0.6250000000000000, 0.3750000000000000, 0.8750000000000000 ]
mass: 6.941000
- symbol: Li # 10
coordinates: [ 0.6250000000000000, 0.1250000000000000, 0.6250000000000000 ]
mass: 6.941000
- symbol: Li # 11
coordinates: [ 0.3750000000000000, 0.6250000000000000, 0.8750000000000000 ]
mass: 6.941000
- symbol: Li # 12
coordinates: [ 0.3750000000000000, 0.3750000000000000, 0.1250000000000000 ]
mass: 6.941000
- symbol: Li # 13
coordinates: [ 0.6250000000000000, 0.8750000000000000, 0.3750000000000000 ]
mass: 6.941000
- symbol: Li # 14
coordinates: [ 0.6250000000000000, 0.6250000000000000, 0.1250000000000000 ]
mass: 6.941000
- symbol: Li # 15
coordinates: [ 0.3750000000000000, 0.1250000000000000, 0.3750000000000000 ]
mass: 6.941000
- symbol: Li # 16
coordinates: [ 0.3750000000000000, 0.8750000000000000, 0.6250000000000000 ]
mass: 6.941000
- symbol: Cl # 17
coordinates: [ 0.1215141000000000, 0.6215141000000000, 0.3784859000000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.1284859000000000, 0.3715141000000000, 0.1284859000000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.6215141000000000, 0.8784859000000000, 0.6215141000000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.6284859000000000, 0.6284859000000000, 0.3715141000000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.8715141000000000, 0.8715141000000000, 0.3715141000000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.8715141000000000, 0.6284859000000000, 0.1284859000000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.8784859000000000, 0.3784859000000000, 0.3784859000000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.8784859000000000, 0.6215141000000000, 0.6215141000000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.1215141000000000, 0.1215141000000000, 0.8784859000000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.1284859000000000, 0.8715141000000000, 0.6284859000000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.6215141000000000, 0.3784859000000000, 0.1215141000000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.6284859000000000, 0.1284859000000000, 0.8715141000000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.8715141000000000, 0.3715141000000000, 0.8715141000000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.8715141000000000, 0.1284859000000000, 0.6284859000000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.8784859000000000, 0.8784859000000000, 0.8784859000000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.8784859000000000, 0.1215141000000000, 0.1215141000000000 ]
mass: 35.453000
- symbol: Cl # 33
coordinates: [ 0.6215141000000000, 0.6215141000000000, 0.8784859000000000 ]
mass: 35.453000
- symbol: Cl # 34
coordinates: [ 0.6284859000000000, 0.3715141000000000, 0.6284859000000000 ]
mass: 35.453000
- symbol: Cl # 35
coordinates: [ 0.1215141000000000, 0.8784859000000000, 0.1215141000000000 ]
mass: 35.453000
- symbol: Cl # 36
coordinates: [ 0.1284859000000000, 0.6284859000000000, 0.8715141000000000 ]
mass: 35.453000
- symbol: Cl # 37
coordinates: [ 0.3715141000000000, 0.8715141000000000, 0.8715141000000000 ]
mass: 35.453000
- symbol: Cl # 38
coordinates: [ 0.3715141000000000, 0.6284859000000000, 0.6284859000000000 ]
mass: 35.453000
- symbol: Cl # 39
coordinates: [ 0.3784859000000000, 0.3784859000000000, 0.8784859000000000 ]
mass: 35.453000
- symbol: Cl # 40
coordinates: [ 0.3784859000000000, 0.6215141000000000, 0.1215141000000000 ]
mass: 35.453000
- symbol: Cl # 41
coordinates: [ 0.6215141000000000, 0.1215141000000000, 0.3784859000000000 ]
mass: 35.453000
- symbol: Cl # 42
coordinates: [ 0.6284859000000000, 0.8715141000000000, 0.1284859000000000 ]
mass: 35.453000
- symbol: Cl # 43
coordinates: [ 0.1215141000000000, 0.3784859000000000, 0.6215141000000000 ]
mass: 35.453000
- symbol: Cl # 44
coordinates: [ 0.1284859000000000, 0.1284859000000000, 0.3715141000000000 ]
mass: 35.453000
- symbol: Cl # 45
coordinates: [ 0.3715141000000000, 0.3715141000000000, 0.3715141000000000 ]
mass: 35.453000
- symbol: Cl # 46
coordinates: [ 0.3715141000000000, 0.1284859000000000, 0.1284859000000000 ]
mass: 35.453000
- symbol: Cl # 47
coordinates: [ 0.3784859000000000, 0.8784859000000000, 0.3784859000000000 ]
mass: 35.453000
- symbol: Cl # 48
coordinates: [ 0.3784859000000000, 0.1215141000000000, 0.6215141000000000 ]
mass: 35.453000
- symbol: Zn # 49
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 50
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 65.409000
- symbol: Zn # 51
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 52
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 53
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 65.409000
- symbol: Zn # 54
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 65.409000
- symbol: Zn # 55
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 65.409000
- symbol: Zn # 56
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 65.409000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
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.
The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.