mp-21604-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 13.4795638499999999, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 16.4943007299999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 3.8793150600000001 ] # c
points:
- symbol: S # 1
coordinates: [ 0.9768321599999999, 0.1041601300000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.0231678400000000, 0.8958398700000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.4768321600000000, 0.3958398700000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.5231678400000001, 0.6041601300000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.6916302500000000, 0.4799189300000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.3083697500000000, 0.5200810700000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.1916302500000000, 0.0200810700000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.8083697500000000, 0.9799189300000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.8870817100000000, 0.3842613000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.1129182900000000, 0.6157387000000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.3870817100000000, 0.1157387000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.6129182900000000, 0.8842613000000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.6111321700000000, 0.2519879100000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.3888678300000000, 0.7480120900000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.1111321700000000, 0.2480120900000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.8888678300000000, 0.7519879100000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.9057231700000000, 0.5857620600000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.0942768300000000, 0.4142379400000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.4057231700000000, 0.9142379400000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.5942768300000000, 0.0857620600000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.6819191200000000, 0.7136747200000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.3180808800000000, 0.2863252800000000, 0.0000000000000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.1819191200000000, 0.7863252800000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.8180808800000000, 0.2136747200000000, 0.5000000000000000 ]
mass: 32.065000
- symbol: In # 25
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 114.818000
- symbol: In # 26
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: In # 27
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 114.818000
- symbol: In # 28
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 114.818000
- symbol: Sm # 29
coordinates: [ 0.6880082900000000, 0.3536495400000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 30
coordinates: [ 0.3119917100000000, 0.6463504600000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 31
coordinates: [ 0.1880082900000000, 0.1463504600000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 32
coordinates: [ 0.8119917100000000, 0.8536495400000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 33
coordinates: [ 0.7483736400000000, 0.1054330500000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 34
coordinates: [ 0.2516263600000000, 0.8945669500000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 35
coordinates: [ 0.2483736400000000, 0.3945669500000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 36
coordinates: [ 0.7516263600000000, 0.6054330500000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 37
coordinates: [ 0.9582957800000000, 0.2764252000000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 38
coordinates: [ 0.0417042200000000, 0.7235748000000000, 0.0000000000000000 ]
mass: 150.360000
- symbol: Sm # 39
coordinates: [ 0.4582957800000000, 0.2235748000000000, 0.5000000000000000 ]
mass: 150.360000
- symbol: Sm # 40
coordinates: [ 0.5417042200000000, 0.7764252000000000, 0.5000000000000000 ]
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
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.