mp-5079-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.6922516400000003, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.4151186699999982, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 4.5113687999999996 ] # c
points:
- symbol: F # 1
coordinates: [ 0.3251245600000000, 0.0000000000000000, 0.3724491800000000 ]
mass: 18.998403
- symbol: F # 2
coordinates: [ 0.6748754400000000, 0.0000000000000000, 0.3724491800000000 ]
mass: 18.998403
- symbol: F # 3
coordinates: [ 0.8251245600000000, 0.5000000000000000, 0.6275508200000000 ]
mass: 18.998403
- symbol: F # 4
coordinates: [ 0.1748754400000000, 0.5000000000000000, 0.6275508200000000 ]
mass: 18.998403
- symbol: F # 5
coordinates: [ 0.0000000000000000, 0.7943339900000000, 0.0392013300000000 ]
mass: 18.998403
- symbol: F # 6
coordinates: [ 0.0000000000000000, 0.2056660100000000, 0.0392013300000000 ]
mass: 18.998403
- symbol: F # 7
coordinates: [ 0.5000000000000000, 0.7056660100000000, 0.9607986700000000 ]
mass: 18.998403
- symbol: F # 8
coordinates: [ 0.5000000000000000, 0.2943339900000000, 0.9607986700000000 ]
mass: 18.998403
- symbol: F # 9
coordinates: [ 0.3500581600000000, 0.5960119600000000, 0.7911746400000000 ]
mass: 18.998403
- symbol: F # 10
coordinates: [ 0.6499418400000000, 0.4039880400000000, 0.7911746400000000 ]
mass: 18.998403
- symbol: F # 11
coordinates: [ 0.8500581600000000, 0.9039880400000000, 0.2088253600000000 ]
mass: 18.998403
- symbol: F # 12
coordinates: [ 0.1499418400000000, 0.0960119600000000, 0.2088253600000000 ]
mass: 18.998403
- symbol: F # 13
coordinates: [ 0.1499418400000000, 0.9039880400000000, 0.2088253600000000 ]
mass: 18.998403
- symbol: F # 14
coordinates: [ 0.8500581600000000, 0.0960119600000000, 0.2088253600000000 ]
mass: 18.998403
- symbol: F # 15
coordinates: [ 0.6499418400000000, 0.5960119600000000, 0.7911746400000000 ]
mass: 18.998403
- symbol: F # 16
coordinates: [ 0.3500581600000000, 0.4039880400000000, 0.7911746400000000 ]
mass: 18.998403
- symbol: F # 17
coordinates: [ 0.3825064200000000, 0.2568396300000000, 0.4885693700000000 ]
mass: 18.998403
- symbol: F # 18
coordinates: [ 0.6174935800000000, 0.7431603700000000, 0.4885693700000000 ]
mass: 18.998403
- symbol: F # 19
coordinates: [ 0.8825064200000000, 0.2431603700000000, 0.5114306300000000 ]
mass: 18.998403
- symbol: F # 20
coordinates: [ 0.1174935800000000, 0.7568396300000000, 0.5114306300000000 ]
mass: 18.998403
- symbol: F # 21
coordinates: [ 0.1174935800000000, 0.2431603700000000, 0.5114306300000000 ]
mass: 18.998403
- symbol: F # 22
coordinates: [ 0.8825064200000000, 0.7568396300000000, 0.5114306300000000 ]
mass: 18.998403
- symbol: F # 23
coordinates: [ 0.6174935800000000, 0.2568396300000000, 0.4885693700000000 ]
mass: 18.998403
- symbol: F # 24
coordinates: [ 0.3825064200000000, 0.7431603700000000, 0.4885693700000000 ]
mass: 18.998403
- symbol: F # 25
coordinates: [ 0.1331703600000000, 0.4087219300000000, 0.0818410900000000 ]
mass: 18.998403
- symbol: F # 26
coordinates: [ 0.8668296400000000, 0.5912780700000000, 0.0818410900000000 ]
mass: 18.998403
- symbol: F # 27
coordinates: [ 0.6331703600000000, 0.0912780700000000, 0.9181589100000001 ]
mass: 18.998403
- symbol: F # 28
coordinates: [ 0.3668296400000000, 0.9087219300000000, 0.9181589100000001 ]
mass: 18.998403
- symbol: F # 29
coordinates: [ 0.3668296400000000, 0.0912780700000000, 0.9181589100000001 ]
mass: 18.998403
- symbol: F # 30
coordinates: [ 0.6331703600000000, 0.9087219300000000, 0.9181589100000001 ]
mass: 18.998403
- symbol: F # 31
coordinates: [ 0.8668296400000000, 0.4087219300000000, 0.0818410900000000 ]
mass: 18.998403
- symbol: F # 32
coordinates: [ 0.1331703600000000, 0.5912780700000000, 0.0818410900000000 ]
mass: 18.998403
- symbol: K # 33
coordinates: [ 0.0000000000000000, 0.6156651300000000, 0.5735061400000000 ]
mass: 39.098300
- symbol: K # 34
coordinates: [ 0.0000000000000000, 0.3843348700000000, 0.5735061400000000 ]
mass: 39.098300
- symbol: K # 35
coordinates: [ 0.5000000000000000, 0.8843348700000000, 0.4264938600000000 ]
mass: 39.098300
- symbol: K # 36
coordinates: [ 0.5000000000000000, 0.1156651300000000, 0.4264938600000000 ]
mass: 39.098300
- symbol: K # 37
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 38
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 39
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: K # 40
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0000000000000000 ]
mass: 39.098300
- symbol: Sb # 41
coordinates: [ 0.0000000000000000, 0.8449737400000000, 0.4353821800000000 ]
mass: 121.760000
- symbol: Sb # 42
coordinates: [ 0.0000000000000000, 0.1550262600000000, 0.4353821800000000 ]
mass: 121.760000
- symbol: Sb # 43
coordinates: [ 0.5000000000000000, 0.6550262600000000, 0.5646178200000000 ]
mass: 121.760000
- symbol: Sb # 44
coordinates: [ 0.5000000000000000, 0.3449737400000000, 0.5646178200000000 ]
mass: 121.760000
- symbol: Sb # 45
coordinates: [ 0.2510186600000000, 0.0000000000000000, 0.9767783600000000 ]
mass: 121.760000
- symbol: Sb # 46
coordinates: [ 0.7489813400000001, 0.0000000000000000, 0.9767783600000000 ]
mass: 121.760000
- symbol: Sb # 47
coordinates: [ 0.7510186599999999, 0.5000000000000000, 0.0232216400000000 ]
mass: 121.760000
- symbol: Sb # 48
coordinates: [ 0.2489813400000000, 0.5000000000000000, 0.0232216400000000 ]
mass: 121.760000
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
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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