mp-8594-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.6086250700000004, 0.0000000000000000, -0.0000000000000000 ] # a
- [ 0.0000000000000000, 10.6086250700000004, -0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 10.6086250700000004 ] # c
points:
- symbol: P # 1
coordinates: [ 0.2494544000000000, 0.2494544000000000, 0.2494544000000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.2505456000000000, 0.7505456000000000, 0.7494544000000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.7494544000000000, 0.2505456000000000, 0.7505456000000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.7505456000000000, 0.7494544000000000, 0.2505456000000000 ]
mass: 30.973762
- symbol: Se # 5
coordinates: [ 0.3720031100000000, 0.3720031100000000, 0.3720031100000000 ]
mass: 78.960000
- symbol: Se # 6
coordinates: [ 0.1279968900000000, 0.6279968900000000, 0.8720031100000000 ]
mass: 78.960000
- symbol: Se # 7
coordinates: [ 0.8720031100000000, 0.1279968900000000, 0.6279968900000000 ]
mass: 78.960000
- symbol: Se # 8
coordinates: [ 0.6279968900000000, 0.8720031100000000, 0.1279968900000000 ]
mass: 78.960000
- symbol: Se # 9
coordinates: [ 0.8588194700000000, 0.8748802200000000, 0.3794706500000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.3794706500000000, 0.8588194700000000, 0.8748802200000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.8748802200000000, 0.3794706500000000, 0.8588194700000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.6251197800000000, 0.6205293500000000, 0.3588194700000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.8794706500000000, 0.6411805300000000, 0.1251197800000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.1251197800000000, 0.8794706500000000, 0.6411805300000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.1205293500000000, 0.1411805300000000, 0.3748802200000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.6205293500000000, 0.3588194700000000, 0.6251197800000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.3748802200000000, 0.1205293500000000, 0.1411805300000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.3588194700000000, 0.6251197800000000, 0.6205293500000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.1411805300000000, 0.3748802200000000, 0.1205293500000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.6411805300000000, 0.1251197800000000, 0.8794706500000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.7026542800000000, 0.7026542800000000, 0.7026542800000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.7973457200000000, 0.2973457200000000, 0.2026542800000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.2026542800000000, 0.7973457200000000, 0.2973457200000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.2973457200000000, 0.2026542800000000, 0.7973457200000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.9733196100000000, 0.9733196100000000, 0.9733196100000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.5266803900000000, 0.0266803900000000, 0.4733196100000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.4733196100000000, 0.5266803900000000, 0.0266803900000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.0266803900000000, 0.4733196100000000, 0.5266803900000000 ]
mass: 78.960000
- symbol: Ag # 29
coordinates: [ 0.5737373300000000, 0.3964815200000000, 0.2264111500000000 ]
mass: 107.868200
- symbol: Ag # 30
coordinates: [ 0.2264111500000000, 0.5737373300000000, 0.3964815200000000 ]
mass: 107.868200
- symbol: Ag # 31
coordinates: [ 0.3964815200000000, 0.2264111500000000, 0.5737373300000000 ]
mass: 107.868200
- symbol: Ag # 32
coordinates: [ 0.1035184800000000, 0.7735888500000000, 0.0737373300000000 ]
mass: 107.868200
- symbol: Ag # 33
coordinates: [ 0.7264111500000000, 0.9262626700000000, 0.6035184800000000 ]
mass: 107.868200
- symbol: Ag # 34
coordinates: [ 0.6035184800000000, 0.7264111500000000, 0.9262626700000000 ]
mass: 107.868200
- symbol: Ag # 35
coordinates: [ 0.2735888500000000, 0.4262626700000000, 0.8964815200000000 ]
mass: 107.868200
- symbol: Ag # 36
coordinates: [ 0.7735888500000000, 0.0737373300000000, 0.1035184800000000 ]
mass: 107.868200
- symbol: Ag # 37
coordinates: [ 0.8964815200000000, 0.2735888500000000, 0.4262626700000000 ]
mass: 107.868200
- symbol: Ag # 38
coordinates: [ 0.0737373300000000, 0.1035184800000000, 0.7735888500000000 ]
mass: 107.868200
- symbol: Ag # 39
coordinates: [ 0.4262626700000000, 0.8964815200000000, 0.2735888500000000 ]
mass: 107.868200
- symbol: Ag # 40
coordinates: [ 0.9262626700000000, 0.6035184800000000, 0.7264111500000000 ]
mass: 107.868200
- symbol: Ag # 41
coordinates: [ 0.5118407100000000, 0.5090634300000000, 0.7831500900000000 ]
mass: 107.868200
- symbol: Ag # 42
coordinates: [ 0.7831500900000000, 0.5118407100000000, 0.5090634300000000 ]
mass: 107.868200
- symbol: Ag # 43
coordinates: [ 0.5090634300000000, 0.7831500900000000, 0.5118407100000000 ]
mass: 107.868200
- symbol: Ag # 44
coordinates: [ 0.9909365700000000, 0.2168499100000000, 0.0118407100000000 ]
mass: 107.868200
- symbol: Ag # 45
coordinates: [ 0.2831500900000000, 0.9881592900000000, 0.4909365700000000 ]
mass: 107.868200
- symbol: Ag # 46
coordinates: [ 0.4909365700000000, 0.2831500900000000, 0.9881592900000000 ]
mass: 107.868200
- symbol: Ag # 47
coordinates: [ 0.7168499100000000, 0.4881592900000000, 0.0090634300000000 ]
mass: 107.868200
- symbol: Ag # 48
coordinates: [ 0.2168499100000000, 0.0118407100000000, 0.9909365700000000 ]
mass: 107.868200
- symbol: Ag # 49
coordinates: [ 0.0090634300000000, 0.7168499100000000, 0.4881592900000000 ]
mass: 107.868200
- symbol: Ag # 50
coordinates: [ 0.0118407100000000, 0.9909365700000000, 0.2168499100000000 ]
mass: 107.868200
- symbol: Ag # 51
coordinates: [ 0.4881592900000000, 0.0090634300000000, 0.7168499100000000 ]
mass: 107.868200
- symbol: Ag # 52
coordinates: [ 0.9881592900000000, 0.4909365700000000, 0.2831500900000000 ]
mass: 107.868200
- symbol: Ag # 53
coordinates: [ 0.8376775500000000, 0.8376775500000000, 0.8376775500000000 ]
mass: 107.868200
- symbol: Ag # 54
coordinates: [ 0.6623224500000000, 0.1623224500000000, 0.3376775500000000 ]
mass: 107.868200
- symbol: Ag # 55
coordinates: [ 0.3376775500000000, 0.6623224500000000, 0.1623224500000000 ]
mass: 107.868200
- symbol: Ag # 56
coordinates: [ 0.1623224500000000, 0.3376775500000000, 0.6623224500000000 ]
mass: 107.868200
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.