mp-11923-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 5.5237694599999996, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 13.4706221999999993, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 23.6736214899999986 ] # c
points:
- symbol: S # 1
coordinates: [ 0.0046485200000000, 0.6528684000000000, 0.8044170200000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0046485200000000, 0.8471316000000000, 0.6955829800000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.2453514800000000, 0.4028684000000000, 0.5544170200000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.2453514800000000, 0.5971316000000000, 0.4455829800000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.7546485200000000, 0.4028684000000000, 0.4455829800000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.7546485200000000, 0.5971316000000000, 0.5544170200000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.4953514800000000, 0.6528684000000000, 0.6955829800000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.4953514800000000, 0.8471316000000000, 0.8044170200000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.0046485200000000, 0.1528684000000000, 0.3044170200000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0046485200000000, 0.3471316000000000, 0.1955829800000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.2453514800000000, 0.9028684000000000, 0.0544170200000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.2453514800000000, 0.0971316000000000, 0.9455829800000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7546485200000000, 0.9028684000000000, 0.9455829800000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.7546485200000000, 0.0971316000000000, 0.0544170200000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.4953514800000000, 0.1528684000000000, 0.1955829800000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.4953514800000000, 0.3471316000000000, 0.3044170200000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.5046485200000000, 0.6528684000000000, 0.3044170200000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.5046485200000000, 0.8471316000000000, 0.1955829800000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.7453514800000000, 0.4028684000000000, 0.0544170200000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.7453514800000000, 0.5971316000000000, 0.9455829800000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.2546485200000000, 0.4028684000000000, 0.9455829800000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.2546485200000000, 0.5971316000000000, 0.0544170200000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.9953514800000000, 0.6528684000000000, 0.1955829800000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.9953514800000000, 0.8471316000000000, 0.3044170200000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.5046485200000000, 0.1528684000000000, 0.8044170200000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.5046485200000000, 0.3471316000000000, 0.6955829800000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.7453514800000000, 0.9028684000000000, 0.5544170200000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.7453514800000000, 0.0971316000000000, 0.4455829800000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.2546485200000000, 0.9028684000000000, 0.4455829800000000 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.2546485200000000, 0.0971316000000000, 0.5544170200000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.9953514800000000, 0.1528684000000000, 0.6955829800000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.9953514800000000, 0.3471316000000000, 0.8044170200000000 ]
mass: 32.065000
- symbol: Cu # 33
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 34
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Cu # 35
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 36
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 37
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 63.546000
- symbol: Cu # 38
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 63.546000
- symbol: Cu # 39
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 63.546000
- symbol: Cu # 40
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.7500000000000000 ]
mass: 63.546000
- symbol: Rb # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.6782226099999999 ]
mass: 85.467800
- symbol: Rb # 42
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.8217773900000001 ]
mass: 85.467800
- symbol: Rb # 43
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.5717773900000001 ]
mass: 85.467800
- symbol: Rb # 44
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.4282226100000000 ]
mass: 85.467800
- symbol: Rb # 45
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.1782226100000000 ]
mass: 85.467800
- symbol: Rb # 46
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.3217773900000000 ]
mass: 85.467800
- symbol: Rb # 47
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.0717773900000000 ]
mass: 85.467800
- symbol: Rb # 48
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.9282226099999999 ]
mass: 85.467800
- symbol: Rb # 49
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.1782226100000000 ]
mass: 85.467800
- symbol: Rb # 50
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.3217773900000000 ]
mass: 85.467800
- symbol: Rb # 51
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.0717773900000000 ]
mass: 85.467800
- symbol: Rb # 52
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.9282226099999999 ]
mass: 85.467800
- symbol: Rb # 53
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.6782226099999999 ]
mass: 85.467800
- symbol: Rb # 54
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.8217773900000001 ]
mass: 85.467800
- symbol: Rb # 55
coordinates: [ 0.7500000000000000, 0.2500000000000000, 0.5717773900000001 ]
mass: 85.467800
- symbol: Rb # 56
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.4282226100000000 ]
mass: 85.467800
- symbol: Ta # 57
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 58
coordinates: [ 0.2500000000000000, 0.7500000000000000, 0.7500000000000000 ]
mass: 180.947880
- symbol: Ta # 59
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 60
coordinates: [ 0.2500000000000000, 0.2500000000000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 61
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 180.947880
- symbol: Ta # 62
coordinates: [ 0.7500000000000000, 0.7500000000000000, 0.2500000000000000 ]
mass: 180.947880
- symbol: Ta # 63
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 180.947880
- symbol: Ta # 64
coordinates: [ 0.7500000000000000, 0.2500000000000000, 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.