mp-20606-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 10.8561329499999992, 0.0000000000000000, -0.0069114700000000 ] # a
- [ 0.0000000000000000, 3.8584347900000000, 0.0000000000000000 ] # b
- [ -2.2078492999999999, 0.0000000000000000, 20.9848071900000015 ] # c
points:
- symbol: S # 1
coordinates: [ 0.3901494100000000, 0.7500000000000000, 0.1598800200000000 ]
mass: 32.065000
- symbol: S # 2
coordinates: [ 0.1286573800000000, 0.2500000000000000, 0.0361696100000000 ]
mass: 32.065000
- symbol: S # 3
coordinates: [ 0.8713426200000000, 0.7500000000000000, 0.9638303900000000 ]
mass: 32.065000
- symbol: S # 4
coordinates: [ 0.0612850200000000, 0.2500000000000000, 0.8586182100000000 ]
mass: 32.065000
- symbol: S # 5
coordinates: [ 0.9387149800000000, 0.7500000000000000, 0.1413817900000000 ]
mass: 32.065000
- symbol: S # 6
coordinates: [ 0.6153214000000000, 0.2500000000000000, 0.0599424900000000 ]
mass: 32.065000
- symbol: S # 7
coordinates: [ 0.3846786000000000, 0.7500000000000000, 0.9400575100000000 ]
mass: 32.065000
- symbol: S # 8
coordinates: [ 0.2769142600000000, 0.2500000000000000, 0.3863624400000000 ]
mass: 32.065000
- symbol: S # 9
coordinates: [ 0.7230857400000000, 0.7500000000000000, 0.6136375600000000 ]
mass: 32.065000
- symbol: S # 10
coordinates: [ 0.1618328500000000, 0.2500000000000000, 0.2101848900000000 ]
mass: 32.065000
- symbol: S # 11
coordinates: [ 0.0356882700000000, 0.7500000000000000, 0.3157051700000000 ]
mass: 32.065000
- symbol: S # 12
coordinates: [ 0.9643117300000000, 0.2500000000000000, 0.6842948300000000 ]
mass: 32.065000
- symbol: S # 13
coordinates: [ 0.7090687800000000, 0.7500000000000000, 0.2166384300000000 ]
mass: 32.065000
- symbol: S # 14
coordinates: [ 0.2909312200000000, 0.2500000000000000, 0.7833615700000000 ]
mass: 32.065000
- symbol: S # 15
coordinates: [ 0.5156297900000000, 0.7500000000000000, 0.7103053600000000 ]
mass: 32.065000
- symbol: S # 16
coordinates: [ 0.4843702100000000, 0.2500000000000000, 0.2896946400000000 ]
mass: 32.065000
- symbol: S # 17
coordinates: [ 0.2023162100000000, 0.7500000000000000, 0.6512559300000000 ]
mass: 32.065000
- symbol: S # 18
coordinates: [ 0.7976837900000000, 0.2500000000000000, 0.3487440700000000 ]
mass: 32.065000
- symbol: S # 19
coordinates: [ 0.5786706400000000, 0.7500000000000000, 0.4475648500000000 ]
mass: 32.065000
- symbol: S # 20
coordinates: [ 0.4213293600000000, 0.2500000000000000, 0.5524351500000000 ]
mass: 32.065000
- symbol: S # 21
coordinates: [ 0.8757967400000000, 0.2500000000000000, 0.5083865600000000 ]
mass: 32.065000
- symbol: S # 22
coordinates: [ 0.6098505900000000, 0.2500000000000000, 0.8401199800000000 ]
mass: 32.065000
- symbol: S # 23
coordinates: [ 0.1242032600000000, 0.7500000000000000, 0.4916134400000000 ]
mass: 32.065000
- symbol: S # 24
coordinates: [ 0.8381671500000000, 0.7500000000000000, 0.7898151100000000 ]
mass: 32.065000
- symbol: In # 25
coordinates: [ 0.1648249100000000, 0.7500000000000000, 0.1130433100000000 ]
mass: 114.818000
- symbol: In # 26
coordinates: [ 0.6507152800000000, 0.2500000000000000, 0.5279934600000000 ]
mass: 114.818000
- symbol: In # 27
coordinates: [ 0.3492847200000000, 0.7500000000000000, 0.4720065400000000 ]
mass: 114.818000
- symbol: In # 28
coordinates: [ 0.5447099700000000, 0.2500000000000000, 0.1735269200000000 ]
mass: 114.818000
- symbol: In # 29
coordinates: [ 0.4552900300000000, 0.7500000000000000, 0.8264730800000000 ]
mass: 114.818000
- symbol: In # 30
coordinates: [ 0.3534837500000000, 0.2500000000000000, 0.6669113200000000 ]
mass: 114.818000
- symbol: In # 31
coordinates: [ 0.6465162500000000, 0.7500000000000000, 0.3330886800000000 ]
mass: 114.818000
- symbol: In # 32
coordinates: [ 0.2415339700000000, 0.2500000000000000, 0.9410820800000000 ]
mass: 114.818000
- symbol: In # 33
coordinates: [ 0.7584660300000000, 0.7500000000000000, 0.0589179200000000 ]
mass: 114.818000
- symbol: In # 34
coordinates: [ 0.8351750900000000, 0.2500000000000000, 0.8869566900000000 ]
mass: 114.818000
- symbol: Tb # 35
coordinates: [ 0.2857148600000000, 0.7500000000000000, 0.2849032200000000 ]
mass: 158.925350
- symbol: Tb # 36
coordinates: [ 0.7142851400000000, 0.2500000000000000, 0.7150967800000000 ]
mass: 158.925350
- symbol: Tb # 37
coordinates: [ 0.0874504700000000, 0.7500000000000000, 0.7649274700000001 ]
mass: 158.925350
- symbol: Tb # 38
coordinates: [ 0.9125495300000001, 0.2500000000000000, 0.2350725300000000 ]
mass: 158.925350
- symbol: Tb # 39
coordinates: [ 0.9724772200000000, 0.7500000000000000, 0.5881713900000000 ]
mass: 158.925350
- symbol: Tb # 40
coordinates: [ 0.0275227800000000, 0.2500000000000000, 0.4118286100000000 ]
mass: 158.925350
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.