mp-23476-20180417.tar.lzma
POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.
lattice:
- [ 11.8725997499999991, 0.0000000000000000, 0.0000000000000000 ] # a
- [ 0.0000000000000000, 11.8725997499999991, 0.0000000000000000 ] # b
- [ 0.0000000000000000, 0.0000000000000000, 11.8725997499999991 ] # c
points:
- symbol: P # 1
coordinates: [ 0.2119652500000000, 0.2880347500000000, 0.7119652500000000 ]
mass: 30.973762
- symbol: P # 2
coordinates: [ 0.2880347500000000, 0.7119652500000000, 0.2119652500000000 ]
mass: 30.973762
- symbol: P # 3
coordinates: [ 0.7119652500000000, 0.2119652500000000, 0.2880347500000000 ]
mass: 30.973762
- symbol: P # 4
coordinates: [ 0.7880347500000000, 0.7880347500000000, 0.7880347500000000 ]
mass: 30.973762
- symbol: P # 5
coordinates: [ 0.7880347500000000, 0.7119652500000000, 0.2880347500000000 ]
mass: 30.973762
- symbol: P # 6
coordinates: [ 0.7119652500000000, 0.2880347500000000, 0.7880347500000000 ]
mass: 30.973762
- symbol: P # 7
coordinates: [ 0.2880347500000000, 0.7880347500000000, 0.7119652500000000 ]
mass: 30.973762
- symbol: P # 8
coordinates: [ 0.2119652500000000, 0.2119652500000000, 0.2119652500000000 ]
mass: 30.973762
- symbol: P # 9
coordinates: [ 0.3178389400000000, 0.1821610600000000, 0.8178389400000000 ]
mass: 30.973762
- symbol: P # 10
coordinates: [ 0.1821610600000000, 0.8178389400000000, 0.3178389400000000 ]
mass: 30.973762
- symbol: P # 11
coordinates: [ 0.8178389400000000, 0.3178389400000000, 0.1821610600000000 ]
mass: 30.973762
- symbol: P # 12
coordinates: [ 0.6821610600000000, 0.6821610600000000, 0.6821610600000000 ]
mass: 30.973762
- symbol: P # 13
coordinates: [ 0.6821610600000000, 0.8178389400000000, 0.1821610600000000 ]
mass: 30.973762
- symbol: P # 14
coordinates: [ 0.8178389400000000, 0.1821610600000000, 0.6821610600000000 ]
mass: 30.973762
- symbol: P # 15
coordinates: [ 0.1821610600000000, 0.6821610600000000, 0.8178389400000000 ]
mass: 30.973762
- symbol: P # 16
coordinates: [ 0.3178389400000000, 0.3178389400000000, 0.3178389400000000 ]
mass: 30.973762
- symbol: Cl # 17
coordinates: [ 0.9630216300000000, 0.0202278700000000, 0.2191002600000000 ]
mass: 35.453000
- symbol: Cl # 18
coordinates: [ 0.4630216300000000, 0.4797721300000000, 0.7808997400000000 ]
mass: 35.453000
- symbol: Cl # 19
coordinates: [ 0.0369783700000000, 0.5202278700000000, 0.2808997400000000 ]
mass: 35.453000
- symbol: Cl # 20
coordinates: [ 0.4797721300000000, 0.7808997400000000, 0.4630216300000000 ]
mass: 35.453000
- symbol: Cl # 21
coordinates: [ 0.2808997400000000, 0.0369783700000000, 0.5202278700000000 ]
mass: 35.453000
- symbol: Cl # 22
coordinates: [ 0.7808997400000000, 0.4630216300000000, 0.4797721300000000 ]
mass: 35.453000
- symbol: Cl # 23
coordinates: [ 0.0202278700000000, 0.2191002600000000, 0.9630216300000000 ]
mass: 35.453000
- symbol: Cl # 24
coordinates: [ 0.2191002600000000, 0.9630216300000000, 0.0202278700000000 ]
mass: 35.453000
- symbol: Cl # 25
coordinates: [ 0.5202278700000000, 0.2808997400000000, 0.0369783700000000 ]
mass: 35.453000
- symbol: Cl # 26
coordinates: [ 0.9797721300000000, 0.7191002600000000, 0.5369783700000000 ]
mass: 35.453000
- symbol: Cl # 27
coordinates: [ 0.7191002600000000, 0.5369783700000000, 0.9797721300000000 ]
mass: 35.453000
- symbol: Cl # 28
coordinates: [ 0.5369783700000000, 0.9797721300000000, 0.7191002600000000 ]
mass: 35.453000
- symbol: Cl # 29
coordinates: [ 0.0369783700000000, 0.9797721300000000, 0.7808997400000000 ]
mass: 35.453000
- symbol: Cl # 30
coordinates: [ 0.5369783700000000, 0.5202278700000000, 0.2191002600000000 ]
mass: 35.453000
- symbol: Cl # 31
coordinates: [ 0.9630216300000000, 0.4797721300000000, 0.7191002600000000 ]
mass: 35.453000
- symbol: Cl # 32
coordinates: [ 0.5202278700000000, 0.2191002600000000, 0.5369783700000000 ]
mass: 35.453000
- symbol: Cl # 33
coordinates: [ 0.7191002600000000, 0.9630216300000000, 0.4797721300000000 ]
mass: 35.453000
- symbol: Cl # 34
coordinates: [ 0.2191002600000000, 0.5369783700000000, 0.5202278700000000 ]
mass: 35.453000
- symbol: Cl # 35
coordinates: [ 0.9797721300000000, 0.7808997400000000, 0.0369783700000000 ]
mass: 35.453000
- symbol: Cl # 36
coordinates: [ 0.7808997400000000, 0.0369783700000000, 0.9797721300000000 ]
mass: 35.453000
- symbol: Cl # 37
coordinates: [ 0.4797721300000000, 0.7191002600000000, 0.9630216300000000 ]
mass: 35.453000
- symbol: Cl # 38
coordinates: [ 0.0202278700000000, 0.2808997400000000, 0.4630216300000000 ]
mass: 35.453000
- symbol: Cl # 39
coordinates: [ 0.2808997400000000, 0.4630216300000000, 0.0202278700000000 ]
mass: 35.453000
- symbol: Cl # 40
coordinates: [ 0.4630216300000000, 0.0202278700000000, 0.2808997400000000 ]
mass: 35.453000
- symbol: Cd # 41
coordinates: [ 0.0000000000000000, 0.5000000000000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 42
coordinates: [ 0.5000000000000000, 0.5000000000000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 43
coordinates: [ 0.5000000000000000, 0.0000000000000000, 0.5000000000000000 ]
mass: 112.411000
- symbol: Cd # 44
coordinates: [ 0.0000000000000000, 0.0000000000000000, 0.0000000000000000 ]
mass: 112.411000
- symbol: Cd # 45
coordinates: [ 0.0149791800000000, 0.2761769800000000, 0.2347247100000000 ]
mass: 112.411000
- symbol: Cd # 46
coordinates: [ 0.5149791800000000, 0.2238230200000000, 0.7652752900000001 ]
mass: 112.411000
- symbol: Cd # 47
coordinates: [ 0.9850208200000000, 0.7761769800000000, 0.2652752900000000 ]
mass: 112.411000
- symbol: Cd # 48
coordinates: [ 0.2238230200000000, 0.7652752900000001, 0.5149791800000000 ]
mass: 112.411000
- symbol: Cd # 49
coordinates: [ 0.2652752900000000, 0.9850208200000000, 0.7761769800000000 ]
mass: 112.411000
- symbol: Cd # 50
coordinates: [ 0.7652752900000001, 0.5149791800000000, 0.2238230200000000 ]
mass: 112.411000
- symbol: Cd # 51
coordinates: [ 0.2761769800000000, 0.2347247100000000, 0.0149791800000000 ]
mass: 112.411000
- symbol: Cd # 52
coordinates: [ 0.2347247100000000, 0.0149791800000000, 0.2761769800000000 ]
mass: 112.411000
- symbol: Cd # 53
coordinates: [ 0.7761769800000000, 0.2652752900000000, 0.9850208200000000 ]
mass: 112.411000
- symbol: Cd # 54
coordinates: [ 0.7238230200000000, 0.7347247099999999, 0.4850208200000000 ]
mass: 112.411000
- symbol: Cd # 55
coordinates: [ 0.7347247099999999, 0.4850208200000000, 0.7238230200000000 ]
mass: 112.411000
- symbol: Cd # 56
coordinates: [ 0.4850208200000000, 0.7238230200000000, 0.7347247099999999 ]
mass: 112.411000
- symbol: Cd # 57
coordinates: [ 0.9850208200000000, 0.7238230200000000, 0.7652752900000001 ]
mass: 112.411000
- symbol: Cd # 58
coordinates: [ 0.4850208200000000, 0.7761769800000000, 0.2347247100000000 ]
mass: 112.411000
- symbol: Cd # 59
coordinates: [ 0.0149791800000000, 0.2238230200000000, 0.7347247099999999 ]
mass: 112.411000
- symbol: Cd # 60
coordinates: [ 0.7761769800000000, 0.2347247100000000, 0.4850208200000000 ]
mass: 112.411000
- symbol: Cd # 61
coordinates: [ 0.7347247099999999, 0.0149791800000000, 0.2238230200000000 ]
mass: 112.411000
- symbol: Cd # 62
coordinates: [ 0.2347247100000000, 0.4850208200000000, 0.7761769800000000 ]
mass: 112.411000
- symbol: Cd # 63
coordinates: [ 0.7238230200000000, 0.7652752900000001, 0.9850208200000000 ]
mass: 112.411000
- symbol: Cd # 64
coordinates: [ 0.7652752900000001, 0.9850208200000000, 0.7238230200000000 ]
mass: 112.411000
- symbol: Cd # 65
coordinates: [ 0.2238230200000000, 0.7347247099999999, 0.0149791800000000 ]
mass: 112.411000
- symbol: Cd # 66
coordinates: [ 0.2761769800000000, 0.2652752900000000, 0.5149791800000000 ]
mass: 112.411000
- symbol: Cd # 67
coordinates: [ 0.2652752900000000, 0.5149791800000000, 0.2761769800000000 ]
mass: 112.411000
- symbol: Cd # 68
coordinates: [ 0.5149791800000000, 0.2761769800000000, 0.2652752900000000 ]
mass: 112.411000
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
- 65
- 66
- 67
- 68
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.