mp-11924-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.7055667500000000, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.8805046599999997, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 24.4381028499999999 ] # c
points:
- symbol: Cu # 1
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 2
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 3
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 4
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 5
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 6
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 7
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 8
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Se # 9
coordinates: [ 0.2530505600000000, 0.5998260399999999, 0.5563520300000000 ]
mass: 78.960000
- symbol: Se # 10
coordinates: [ 0.2530505600000000, 0.4001739600000000, 0.4436479700000000 ]
mass: 78.960000
- symbol: Se # 11
coordinates: [ 0.7469494400000000, 0.5998260399999999, 0.4436479700000000 ]
mass: 78.960000
- symbol: Se # 12
coordinates: [ 0.7469494400000000, 0.4001739600000000, 0.5563520300000000 ]
mass: 78.960000
- symbol: Se # 13
coordinates: [ 0.0030505600000000, 0.3498260400000000, 0.6936479700000000 ]
mass: 78.960000
- symbol: Se # 14
coordinates: [ 0.0030505600000000, 0.1501739600000000, 0.8063520300000000 ]
mass: 78.960000
- symbol: Se # 15
coordinates: [ 0.4969494400000000, 0.3498260400000000, 0.8063520300000000 ]
mass: 78.960000
- symbol: Se # 16
coordinates: [ 0.4969494400000000, 0.1501739600000000, 0.6936479700000000 ]
mass: 78.960000
- symbol: Se # 17
coordinates: [ 0.2530505600000000, 0.0998260400000000, 0.0563520300000000 ]
mass: 78.960000
- symbol: Se # 18
coordinates: [ 0.2530505600000000, 0.9001739600000001, 0.9436479700000000 ]
mass: 78.960000
- symbol: Se # 19
coordinates: [ 0.7469494400000000, 0.0998260400000000, 0.9436479700000000 ]
mass: 78.960000
- symbol: Se # 20
coordinates: [ 0.7469494400000000, 0.9001739600000001, 0.0563520300000000 ]
mass: 78.960000
- symbol: Se # 21
coordinates: [ 0.0030505600000000, 0.8498260399999999, 0.1936479700000000 ]
mass: 78.960000
- symbol: Se # 22
coordinates: [ 0.0030505600000000, 0.6501739600000001, 0.3063520300000000 ]
mass: 78.960000
- symbol: Se # 23
coordinates: [ 0.4969494400000000, 0.8498260399999999, 0.3063520300000000 ]
mass: 78.960000
- symbol: Se # 24
coordinates: [ 0.4969494400000000, 0.6501739600000001, 0.1936479700000000 ]
mass: 78.960000
- symbol: Se # 25
coordinates: [ 0.7530505600000000, 0.5998260399999999, 0.0563520300000000 ]
mass: 78.960000
- symbol: Se # 26
coordinates: [ 0.7530505600000000, 0.4001739600000000, 0.9436479700000000 ]
mass: 78.960000
- symbol: Se # 27
coordinates: [ 0.2469494400000000, 0.5998260399999999, 0.9436479700000000 ]
mass: 78.960000
- symbol: Se # 28
coordinates: [ 0.2469494400000000, 0.4001739600000000, 0.0563520300000000 ]
mass: 78.960000
- symbol: Se # 29
coordinates: [ 0.5030505600000000, 0.3498260400000000, 0.1936479700000000 ]
mass: 78.960000
- symbol: Se # 30
coordinates: [ 0.5030505600000000, 0.1501739600000000, 0.3063520300000000 ]
mass: 78.960000
- symbol: Se # 31
coordinates: [ 0.9969494400000000, 0.3498260400000000, 0.3063520300000000 ]
mass: 78.960000
- symbol: Se # 32
coordinates: [ 0.9969494400000000, 0.1501739600000000, 0.1936479700000000 ]
mass: 78.960000
- symbol: Se # 33
coordinates: [ 0.7530505600000000, 0.0998260400000000, 0.5563520300000000 ]
mass: 78.960000
- symbol: Se # 34
coordinates: [ 0.7530505600000000, 0.9001739600000001, 0.4436479700000000 ]
mass: 78.960000
- symbol: Se # 35
coordinates: [ 0.2469494400000000, 0.0998260400000000, 0.4436479700000000 ]
mass: 78.960000
- symbol: Se # 36
coordinates: [ 0.2469494400000000, 0.9001739600000001, 0.5563520300000000 ]
mass: 78.960000
- symbol: Se # 37
coordinates: [ 0.5030505600000000, 0.8498260399999999, 0.6936479700000000 ]
mass: 78.960000
- symbol: Se # 38
coordinates: [ 0.5030505600000000, 0.6501739600000001, 0.8063520300000000 ]
mass: 78.960000
- symbol: Se # 39
coordinates: [ 0.9969494400000000, 0.8498260399999999, 0.8063520300000000 ]
mass: 78.960000
- symbol: Se # 40
coordinates: [ 0.9969494400000000, 0.6501739600000001, 0.6936479700000000 ]
mass: 78.960000
- symbol: Rb # 41
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.6794474200000000 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.8205525800000000 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.5705525800000000 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.4294474200000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.1794474200000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.3205525800000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.0705525800000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.9294474200000000 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.1794474200000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.3205525800000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.0705525800000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.9294474200000000 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.6794474200000000 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.8205525800000000 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.5705525800000000 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.4294474200000000 ]
mass: 85.467800
- symbol: Ta # 57
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 58
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 180.947880
- symbol: Ta # 59
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 60
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 61
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 63
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 180.947880
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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
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.