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-571341-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-571341/
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:
- [    12.1254036999999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.1254036999999997,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.1254036999999997 ] # c
points:
- symbol: In # 1
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 3
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 4
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: Hg # 5
  coordinates: [  0.7000032300000000,  0.9500710900000000,  0.3186430100000000 ]
  mass: 200.590000
- symbol: Hg # 6
  coordinates: [  0.2000032300000000,  0.5499289100000000,  0.6813569900000001 ]
  mass: 200.590000
- symbol: Hg # 7
  coordinates: [  0.8186430099999999,  0.7000032300000000,  0.5499289100000000 ]
  mass: 200.590000
- symbol: Hg # 8
  coordinates: [  0.5499289100000000,  0.8186430099999999,  0.7000032300000000 ]
  mass: 200.590000
- symbol: Hg # 9
  coordinates: [  0.7000032300000000,  0.5499289100000000,  0.8186430099999999 ]
  mass: 200.590000
- symbol: Hg # 10
  coordinates: [  0.4500710900000000,  0.3186430100000000,  0.7999967700000000 ]
  mass: 200.590000
- symbol: Hg # 11
  coordinates: [  0.5499289100000000,  0.6813569900000001,  0.2000032300000000 ]
  mass: 200.590000
- symbol: Hg # 12
  coordinates: [  0.6813569900000001,  0.2000032300000000,  0.5499289100000000 ]
  mass: 200.590000
- symbol: Hg # 13
  coordinates: [  0.0499289100000000,  0.8186430099999999,  0.7999967700000000 ]
  mass: 200.590000
- symbol: Hg # 14
  coordinates: [  0.2999967700000000,  0.4500710900000000,  0.1813569900000000 ]
  mass: 200.590000
- symbol: Hg # 15
  coordinates: [  0.7999967700000000,  0.4500710900000000,  0.3186430100000000 ]
  mass: 200.590000
- symbol: Hg # 16
  coordinates: [  0.2999967700000000,  0.0499289100000000,  0.6813569900000001 ]
  mass: 200.590000
- symbol: Hg # 17
  coordinates: [  0.9500710900000000,  0.3186430100000000,  0.7000032300000000 ]
  mass: 200.590000
- symbol: Hg # 18
  coordinates: [  0.1813569900000000,  0.2000032300000000,  0.9500710900000000 ]
  mass: 200.590000
- symbol: Hg # 19
  coordinates: [  0.8186430099999999,  0.7999967700000000,  0.0499289100000000 ]
  mass: 200.590000
- symbol: Hg # 20
  coordinates: [  0.0499289100000000,  0.6813569900000001,  0.2999967700000000 ]
  mass: 200.590000
- symbol: Hg # 21
  coordinates: [  0.3186430100000000,  0.7000032300000000,  0.9500710900000000 ]
  mass: 200.590000
- symbol: Hg # 22
  coordinates: [  0.1813569900000000,  0.2999967700000000,  0.4500710900000000 ]
  mass: 200.590000
- symbol: Hg # 23
  coordinates: [  0.7999967700000000,  0.0499289100000000,  0.8186430099999999 ]
  mass: 200.590000
- symbol: Hg # 24
  coordinates: [  0.4500710900000000,  0.1813569900000000,  0.2999967700000000 ]
  mass: 200.590000
- symbol: Hg # 25
  coordinates: [  0.2000032300000000,  0.9500710900000000,  0.1813569900000000 ]
  mass: 200.590000
- symbol: Hg # 26
  coordinates: [  0.6813569900000001,  0.2999967700000000,  0.0499289100000000 ]
  mass: 200.590000
- symbol: Hg # 27
  coordinates: [  0.3186430100000000,  0.7999967700000000,  0.4500710900000000 ]
  mass: 200.590000
- symbol: Hg # 28
  coordinates: [  0.9500710900000000,  0.1813569900000000,  0.2000032300000000 ]
  mass: 200.590000
- symbol: As # 29
  coordinates: [  0.7364361400000000,  0.7364361400000000,  0.7364361400000000 ]
  mass: 74.921600
- symbol: As # 30
  coordinates: [  0.6473711700000000,  0.1473711700000000,  0.3526288300000000 ]
  mass: 74.921600
- symbol: As # 31
  coordinates: [  0.2635638600000000,  0.2635638600000000,  0.2635638600000000 ]
  mass: 74.921600
- symbol: As # 32
  coordinates: [  0.7635638600000000,  0.2364361400000000,  0.7364361400000000 ]
  mass: 74.921600
- symbol: As # 33
  coordinates: [  0.8526288300000000,  0.8526288300000000,  0.8526288300000000 ]
  mass: 74.921600
- symbol: As # 34
  coordinates: [  0.3526288300000000,  0.6473711700000000,  0.1473711700000000 ]
  mass: 74.921600
- symbol: As # 35
  coordinates: [  0.2364361400000000,  0.7635638600000000,  0.2635638600000000 ]
  mass: 74.921600
- symbol: As # 36
  coordinates: [  0.1473711700000000,  0.3526288300000000,  0.6473711700000000 ]
  mass: 74.921600
- symbol: As # 37
  coordinates: [  0.2364361400000000,  0.7364361400000000,  0.7635638600000000 ]
  mass: 74.921600
- symbol: As # 38
  coordinates: [  0.2635638600000000,  0.2364361400000000,  0.7635638600000000 ]
  mass: 74.921600
- symbol: As # 39
  coordinates: [  0.7635638600000000,  0.2635638600000000,  0.2364361400000000 ]
  mass: 74.921600
- symbol: As # 40
  coordinates: [  0.8526288300000000,  0.6473711700000000,  0.3526288300000000 ]
  mass: 74.921600
- symbol: As # 41
  coordinates: [  0.1473711700000000,  0.1473711700000000,  0.1473711700000000 ]
  mass: 74.921600
- symbol: As # 42
  coordinates: [  0.6473711700000000,  0.3526288300000000,  0.8526288300000000 ]
  mass: 74.921600
- symbol: As # 43
  coordinates: [  0.7364361400000000,  0.7635638600000000,  0.2364361400000000 ]
  mass: 74.921600
- symbol: As # 44
  coordinates: [  0.3526288300000000,  0.8526288300000000,  0.6473711700000000 ]
  mass: 74.921600
- symbol: Cl # 45
  coordinates: [  0.3014178800000000,  0.5413247799999999,  0.4507876700000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.0413247800000000,  0.4507876700000000,  0.1985821200000000 ]
  mass: 35.453000
- symbol: Cl # 47
  coordinates: [  0.6985821200000000,  0.0413247800000000,  0.0492123300000000 ]
  mass: 35.453000
- symbol: Cl # 48
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 49
  coordinates: [  0.4586752200000000,  0.9507876700000000,  0.1985821200000000 ]
  mass: 35.453000
- symbol: Cl # 50
  coordinates: [  0.1985821200000000,  0.4586752200000000,  0.9507876700000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.4507876700000000,  0.1985821200000000,  0.0413247800000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.9586752200000001,  0.9507876700000000,  0.3014178800000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.4507876700000000,  0.3014178800000000,  0.5413247799999999 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.8014178800000000,  0.5413247799999999,  0.0492123300000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.0492123300000000,  0.6985821200000000,  0.0413247800000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.5492123300000000,  0.6985821200000000,  0.4586752200000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.9507876700000000,  0.3014178800000000,  0.9586752200000001 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.6985821200000000,  0.4586752200000000,  0.5492123300000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.8014178800000000,  0.9586752200000001,  0.5492123300000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.5413247799999999,  0.0492123300000000,  0.8014178800000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.3014178800000000,  0.9586752200000001,  0.9507876700000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.0413247800000000,  0.0492123300000000,  0.6985821200000000 ]
  mass: 35.453000
- symbol: Cl # 66
  coordinates: [  0.9507876700000000,  0.1985821200000000,  0.4586752200000000 ]
  mass: 35.453000
- symbol: Cl # 67
  coordinates: [  0.1985821200000000,  0.0413247800000000,  0.4507876700000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.5413247799999999,  0.4507876700000000,  0.3014178800000000 ]
  mass: 35.453000
- symbol: Cl # 69
  coordinates: [  0.0492123300000000,  0.8014178800000000,  0.5413247799999999 ]
  mass: 35.453000
- symbol: Cl # 70
  coordinates: [  0.5492123300000000,  0.8014178800000000,  0.9586752200000001 ]
  mass: 35.453000
- symbol: Cl # 71
  coordinates: [  0.9586752200000001,  0.5492123300000000,  0.8014178800000000 ]
  mass: 35.453000
- symbol: Cl # 72
  coordinates: [  0.4586752200000000,  0.5492123300000000,  0.6985821200000000 ]
  mass: 35.453000
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
- 69
- 70
- 71
- 72
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.