mp-10534-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 8.7039225299999998, -0.0000000000000000, -0.0000000000000000 ] # a
- [ 0.0000000000000000, 8.7039225299999998, -0.0000000000000000 ] # b
- [ 0.0000000000000000, -0.0000000000000000, 15.8508464799999995 ] # c
points:
- symbol: S # 1
coordinates: [ 0.5000000000000000, 0.5000000000000000, -0.0000000000000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ -0.0000000000000000, -0.0000000000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.5591670300000000, 0.2198195700000000, 0.5009424500000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.2801804300000000, 0.0591670300000000, 0.0009424500000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.7198195700000000, 0.9408329700000000, 0.0009424500000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.4408329700000000, 0.7801804300000000, 0.5009424500000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.9408329700000000, 0.2801804300000000, 0.9990575500000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.2198195700000000, 0.4408329700000000, 0.4990575500000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7801804300000000, 0.5591670300000000, 0.4990575500000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.0591670300000000, 0.7198195700000000, 0.9990575500000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.6372642600000000, 0.1761032800000000, 0.9997525400000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.3238967200000000, 0.1372642600000000, 0.4997525400000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.6761032800000000, 0.8627357400000000, 0.4997525400000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.3627357400000000, 0.8238967200000000, 0.9997525400000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.8627357400000000, 0.3238967200000000, 0.5002474600000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.1761032800000000, 0.3627357400000000, 0.0002474600000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.8238967200000000, 0.6372642600000000, 0.0002474600000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.1372642600000000, 0.6761032800000000, 0.5002474600000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ -0.0000000000000000, 0.5000000000000000, 0.1847675200000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ -0.0000000000000000, 0.5000000000000000, 0.6847675200000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.3023246700000000, 0.6020380500000000, 0.3122725800000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.8979619500000000, 0.8023246700000000, 0.8122725800000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.1020380500000000, 0.1976753300000000, 0.8122725800000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.6976753300000000, 0.3979619500000000, 0.3122725800000000 ]
mass: 32.065000
- symbol: S # 25
coordinates: [ 0.1976753300000000, 0.8979619500000000, 0.1877274200000000 ]
mass: 32.065000
- symbol: S # 26
coordinates: [ 0.6020380500000000, 0.6976753300000000, 0.6877274200000000 ]
mass: 32.065000
- symbol: S # 27
coordinates: [ 0.3979619500000000, 0.3023246700000000, 0.6877274200000000 ]
mass: 32.065000
- symbol: S # 28
coordinates: [ 0.8023246700000000, 0.1020380500000000, 0.1877274200000000 ]
mass: 32.065000
- symbol: S # 29
coordinates: [ 0.2996995900000000, 0.5974448900000000, 0.8231364799999999 ]
mass: 32.065000
- symbol: S # 30
coordinates: [ 0.9025551100000000, 0.7996995900000000, 0.3231364800000000 ]
mass: 32.065000
- symbol: S # 31
coordinates: [ 0.0974448900000000, 0.2003004100000000, 0.3231364800000000 ]
mass: 32.065000
- symbol: S # 32
coordinates: [ 0.7003004100000000, 0.4025551100000000, 0.8231364799999999 ]
mass: 32.065000
- symbol: S # 33
coordinates: [ 0.2003004100000000, 0.9025551100000000, 0.6768635200000001 ]
mass: 32.065000
- symbol: S # 34
coordinates: [ 0.5974448900000000, 0.7003004100000000, 0.1768635200000000 ]
mass: 32.065000
- symbol: S # 35
coordinates: [ 0.4025551100000000, 0.2996995900000000, 0.1768635200000000 ]
mass: 32.065000
- symbol: S # 36
coordinates: [ 0.7996995900000000, 0.0974448900000000, 0.6768635200000001 ]
mass: 32.065000
- symbol: S # 37
coordinates: [ 0.5000000000000000, -0.0000000000000000, 0.8152324800000000 ]
mass: 32.065000
- symbol: S # 38
coordinates: [ 0.5000000000000000, -0.0000000000000000, 0.3152324800000000 ]
mass: 32.065000
- symbol: Sm # 39
coordinates: [ 0.8051080600000000, 0.1039844500000000, 0.8539505500000000 ]
mass: 150.360000
- symbol: Sm # 40
coordinates: [ 0.3960155500000000, 0.3051080600000000, 0.3539505500000000 ]
mass: 150.360000
- symbol: Sm # 41
coordinates: [ 0.6039844500000000, 0.6948919400000000, 0.3539505500000000 ]
mass: 150.360000
- symbol: Sm # 42
coordinates: [ 0.1948919400000000, 0.8960155500000000, 0.8539505500000000 ]
mass: 150.360000
- symbol: Sm # 43
coordinates: [ 0.6948919400000000, 0.3960155500000000, 0.6460494500000000 ]
mass: 150.360000
- symbol: Sm # 44
coordinates: [ 0.1039844500000000, 0.1948919400000000, 0.1460494500000000 ]
mass: 150.360000
- symbol: Sm # 45
coordinates: [ 0.8960155500000000, 0.8051080600000000, 0.1460494500000000 ]
mass: 150.360000
- symbol: Sm # 46
coordinates: [ 0.3051080600000000, 0.6039844500000000, 0.6460494500000000 ]
mass: 150.360000
- symbol: Sm # 47
coordinates: [ 0.7909541900000000, 0.0979455200000000, 0.3719232700000000 ]
mass: 150.360000
- symbol: Sm # 48
coordinates: [ 0.4020544800000000, 0.2909541900000000, 0.8719232700000000 ]
mass: 150.360000
- symbol: Sm # 49
coordinates: [ 0.5979455200000000, 0.7090458100000000, 0.8719232700000000 ]
mass: 150.360000
- symbol: Sm # 50
coordinates: [ 0.2090458100000000, 0.9020544800000000, 0.3719232700000000 ]
mass: 150.360000
- symbol: Sm # 51
coordinates: [ 0.7090458100000000, 0.4020544800000000, 0.1280767300000000 ]
mass: 150.360000
- symbol: Sm # 52
coordinates: [ 0.0979455200000000, 0.2090458100000000, 0.6280767300000000 ]
mass: 150.360000
- symbol: Sm # 53
coordinates: [ 0.9020544800000000, 0.7909541900000000, 0.6280767300000000 ]
mass: 150.360000
- symbol: Sm # 54
coordinates: [ 0.2909541900000000, 0.5979455200000000, 0.1280767300000000 ]
mass: 150.360000
- symbol: Sm # 55
coordinates: [ 0.5000000000000000, -0.0000000000000000, 0.1345931200000000 ]
mass: 150.360000
- symbol: Sm # 56
coordinates: [ 0.5000000000000000, -0.0000000000000000, 0.6345931200000000 ]
mass: 150.360000
- symbol: Sm # 57
coordinates: [ -0.0000000000000000, 0.5000000000000000, 0.3654068800000000 ]
mass: 150.360000
- symbol: Sm # 58
coordinates: [ -0.0000000000000000, 0.5000000000000000, 0.8654068800000000 ]
mass: 150.360000
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
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.