Pa-3 (205)¶

Date page updated: 2018-4-17
Space group type: Pa-3 (205) / -P 2ac 2ab 3
Number of formula units (Z): 4
Phonon raw data: mp-23476-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23476/
Phonon band structure¶

Phonon DOS¶

Thermal properties at constant volume¶

Imaginary modes are excluded if they exist.
POSCAR.yaml¶

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
Citation¶

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.
License¶

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.