Pa-3 (205)¶

Date page updated: 2018-4-17
Space group type: Pa-3 (205) / -P 2ac 2ab 3
Number of formula units (Z): 8
Phonon raw data: mp-531297-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-531297/
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:
- [    11.3953482800000003,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.3953482800000003,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.3953482800000003 ] # c
points:
- symbol: Ga # 1
  coordinates: [  0.2225478000000000,  0.7774522000000000,  0.2774522000000000 ]
  mass: 69.723000
- symbol: Ga # 2
  coordinates: [  0.2236152900000000,  0.5371710800000000,  0.0667480200000000 ]
  mass: 69.723000
- symbol: Ga # 3
  coordinates: [  0.4332519800000000,  0.7763847100000000,  0.0371710800000000 ]
  mass: 69.723000
- symbol: Ga # 4
  coordinates: [  0.4628289200000000,  0.5667480200000000,  0.2763847100000000 ]
  mass: 69.723000
- symbol: Ga # 5
  coordinates: [  0.5371710800000000,  0.0667480200000000,  0.2236152900000000 ]
  mass: 69.723000
- symbol: Ga # 6
  coordinates: [  0.5667480200000000,  0.2763847100000000,  0.4628289200000000 ]
  mass: 69.723000
- symbol: Ga # 7
  coordinates: [  0.7225478000000000,  0.7225478000000000,  0.7225478000000000 ]
  mass: 69.723000
- symbol: Ga # 8
  coordinates: [  0.7225478000000000,  0.7774522000000000,  0.2225478000000000 ]
  mass: 69.723000
- symbol: Ga # 9
  coordinates: [  0.7236152900000000,  0.9628289200000000,  0.9332519800000000 ]
  mass: 69.723000
- symbol: Ga # 10
  coordinates: [  0.7236152900000000,  0.5371710800000000,  0.4332519800000000 ]
  mass: 69.723000
- symbol: Ga # 11
  coordinates: [  0.7763847100000000,  0.0371710800000000,  0.4332519800000000 ]
  mass: 69.723000
- symbol: Ga # 12
  coordinates: [  0.7774522000000000,  0.2774522000000000,  0.2225478000000000 ]
  mass: 69.723000
- symbol: Ga # 13
  coordinates: [  0.9332519800000000,  0.7236152900000000,  0.9628289200000000 ]
  mass: 69.723000
- symbol: Ga # 14
  coordinates: [  0.9332519800000000,  0.7763847100000000,  0.4628289200000000 ]
  mass: 69.723000
- symbol: Ga # 15
  coordinates: [  0.9628289200000000,  0.9332519800000000,  0.7236152900000000 ]
  mass: 69.723000
- symbol: Ga # 16
  coordinates: [  0.9628289200000000,  0.5667480200000000,  0.2236152900000000 ]
  mass: 69.723000
- symbol: Ga # 17
  coordinates: [  0.0371710800000000,  0.4332519800000000,  0.7763847100000000 ]
  mass: 69.723000
- symbol: Ga # 18
  coordinates: [  0.0371710800000000,  0.0667480200000000,  0.2763847100000000 ]
  mass: 69.723000
- symbol: Ga # 19
  coordinates: [  0.0667480200000000,  0.2236152900000000,  0.5371710800000000 ]
  mass: 69.723000
- symbol: Ga # 20
  coordinates: [  0.0667480200000000,  0.2763847100000000,  0.0371710800000000 ]
  mass: 69.723000
- symbol: Ga # 21
  coordinates: [  0.2225478000000000,  0.7225478000000000,  0.7774522000000000 ]
  mass: 69.723000
- symbol: Ga # 22
  coordinates: [  0.2236152900000000,  0.9628289200000000,  0.5667480200000000 ]
  mass: 69.723000
- symbol: Ga # 23
  coordinates: [  0.2763847100000000,  0.4628289200000000,  0.5667480200000000 ]
  mass: 69.723000
- symbol: Ga # 24
  coordinates: [  0.2763847100000000,  0.0371710800000000,  0.0667480200000000 ]
  mass: 69.723000
- symbol: Ga # 25
  coordinates: [  0.2774522000000000,  0.2225478000000000,  0.7774522000000000 ]
  mass: 69.723000
- symbol: Ga # 26
  coordinates: [  0.2774522000000000,  0.2774522000000000,  0.2774522000000000 ]
  mass: 69.723000
- symbol: Ga # 27
  coordinates: [  0.4332519800000000,  0.7236152900000000,  0.5371710800000000 ]
  mass: 69.723000
- symbol: Ga # 28
  coordinates: [  0.4628289200000000,  0.9332519800000000,  0.7763847100000000 ]
  mass: 69.723000
- symbol: Ga # 29
  coordinates: [  0.5371710800000000,  0.4332519800000000,  0.7236152900000000 ]
  mass: 69.723000
- symbol: Ga # 30
  coordinates: [  0.5667480200000000,  0.2236152900000000,  0.9628289200000000 ]
  mass: 69.723000
- symbol: Ga # 31
  coordinates: [  0.7763847100000000,  0.4628289200000000,  0.9332519800000000 ]
  mass: 69.723000
- symbol: Ga # 32
  coordinates: [  0.7774522000000000,  0.2225478000000000,  0.7225478000000000 ]
  mass: 69.723000
- symbol: Ge # 33
  coordinates: [  0.0989805600000000,  0.9010194400000000,  0.4010194400000000 ]
  mass: 72.640000
- symbol: Ge # 34
  coordinates: [  0.5989805600000000,  0.5989805600000000,  0.5989805600000000 ]
  mass: 72.640000
- symbol: Ge # 35
  coordinates: [  0.5989805600000000,  0.9010194400000000,  0.0989805600000000 ]
  mass: 72.640000
- symbol: Ge # 36
  coordinates: [  0.9010194400000000,  0.4010194400000000,  0.0989805600000000 ]
  mass: 72.640000
- symbol: Ge # 37
  coordinates: [  0.0989805600000000,  0.5989805600000000,  0.9010194400000000 ]
  mass: 72.640000
- symbol: Ge # 38
  coordinates: [  0.4010194400000000,  0.0989805600000000,  0.9010194400000000 ]
  mass: 72.640000
- symbol: Ge # 39
  coordinates: [  0.4010194400000000,  0.4010194400000000,  0.4010194400000000 ]
  mass: 72.640000
- symbol: Ge # 40
  coordinates: [  0.9010194400000000,  0.0989805600000000,  0.5989805600000000 ]
  mass: 72.640000
- symbol: S  # 41
  coordinates: [  0.4205879900000000,  0.5794120100000000,  0.0794120100000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.5794120100000000,  0.0794120100000000,  0.4205879900000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.9205879900000000,  0.9205879900000000,  0.9205879900000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.9205879900000000,  0.5794120100000000,  0.4205879900000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.0794120100000000,  0.4205879900000000,  0.5794120100000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0794120100000000,  0.0794120100000000,  0.0794120100000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.0798249800000000,  0.2433011400000000,  0.8345573400000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.0798249800000000,  0.2566988600000000,  0.3345573400000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.1654426600000000,  0.5798249800000000,  0.2566988600000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.1654426600000000,  0.9201750200000000,  0.7566988600000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.2433011400000000,  0.8345573400000000,  0.0798249800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.2433011400000000,  0.6654426600000000,  0.5798249800000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.2566988600000000,  0.1654426600000000,  0.5798249800000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2566988600000000,  0.3345573400000000,  0.0798249800000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3345573400000000,  0.0798249800000000,  0.2566988600000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.3345573400000000,  0.4201750200000000,  0.7566988600000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.4201750200000000,  0.7566988600000000,  0.3345573400000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.4201750200000000,  0.7433011400000000,  0.8345573400000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.4205879900000000,  0.9205879900000000,  0.5794120100000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.5794120100000000,  0.4205879900000000,  0.9205879900000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.5798249800000000,  0.2566988600000000,  0.1654426600000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.5798249800000000,  0.2433011400000000,  0.6654426600000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.6654426600000000,  0.5798249800000000,  0.2433011400000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.6654426600000000,  0.9201750200000000,  0.7433011400000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.7433011400000000,  0.6654426600000000,  0.9201750200000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.7433011400000000,  0.8345573400000000,  0.4201750200000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.7566988600000000,  0.1654426600000000,  0.9201750200000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.7566988600000000,  0.3345573400000000,  0.4201750200000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.8345573400000000,  0.0798249800000000,  0.2433011400000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.8345573400000000,  0.4201750200000000,  0.7433011400000000 ]
  mass: 32.065000
- symbol: S  # 71
  coordinates: [  0.9201750200000000,  0.7433011400000000,  0.6654426600000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.9201750200000000,  0.7566988600000000,  0.1654426600000000 ]
  mass: 32.065000
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.