Pbca (61)¶

Date page updated: 2018-4-17
Space group type: Pbca (61) / -P 2ac 2ab
Number of formula units (Z): 8
Phonon raw data: mp-14441-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-14441/

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:
- [     6.3500962899999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    21.7306103300000011,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.3234672900000000 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.6133089800000000,  0.5845802500000000,  0.0339283000000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.1133089800000000,  0.9154197500000000,  0.9660717000000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.8866910200000000,  0.4154197500000000,  0.5339283000000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.3866910200000000,  0.0845802500000000,  0.4660717000000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.3866910200000000,  0.4154197500000000,  0.9660717000000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.8866910200000000,  0.0845802500000000,  0.0339283000000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.1133089800000000,  0.5845802500000000,  0.4660717000000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.6133089800000000,  0.9154197500000000,  0.5339283000000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.1546082600000000,  0.5621632400000000,  0.8258374900000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.6546082600000001,  0.9378367600000000,  0.1741625100000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.3453917400000000,  0.4378367600000000,  0.3258374900000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.8453917399999999,  0.0621632400000000,  0.6741625100000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.8453917399999999,  0.4378367600000000,  0.1741625100000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.3453917400000000,  0.0621632400000000,  0.8258374900000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.6546082600000001,  0.5621632400000000,  0.6741625100000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.1546082600000000,  0.9378367600000000,  0.3258374900000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.2205035400000000,  0.7046090800000000,  0.7294208599999999 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.7205035400000001,  0.7953909200000000,  0.2705791400000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.2794964600000000,  0.2953909200000000,  0.2294208600000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.7794964599999999,  0.2046090800000000,  0.7705791400000001 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.7794964599999999,  0.2953909200000000,  0.2705791400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.2794964600000000,  0.2046090800000000,  0.7294208599999999 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.7205035400000001,  0.7046090800000000,  0.7705791400000001 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2205035400000000,  0.7953909200000000,  0.2294208600000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.4350715700000000,  0.8369368700000001,  0.5734219900000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.9350715700000000,  0.6630631299999999,  0.4265780100000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0649284300000000,  0.1630631300000000,  0.0734219900000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.5649284300000000,  0.3369368700000000,  0.9265780100000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.5649284300000000,  0.1630631300000000,  0.4265780100000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.0649284300000000,  0.3369368700000000,  0.5734219900000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.9350715700000000,  0.8369368700000001,  0.9265780100000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.4350715700000000,  0.6630631299999999,  0.0734219900000000 ]
  mass: 32.065000
- symbol: Ti # 33
  coordinates: [  0.4641033400000000,  0.6295137000000000,  0.8213850900000000 ]
  mass: 47.867000
- symbol: Ti # 34
  coordinates: [  0.9641033400000000,  0.8704863000000000,  0.1786149100000000 ]
  mass: 47.867000
- symbol: Ti # 35
  coordinates: [  0.0358966600000000,  0.3704863000000000,  0.3213850900000000 ]
  mass: 47.867000
- symbol: Ti # 36
  coordinates: [  0.5358966600000000,  0.1295137000000000,  0.6786149100000000 ]
  mass: 47.867000
- symbol: Ti # 37
  coordinates: [  0.5358966600000000,  0.3704863000000000,  0.1786149100000000 ]
  mass: 47.867000
- symbol: Ti # 38
  coordinates: [  0.0358966600000000,  0.1295137000000000,  0.8213850900000000 ]
  mass: 47.867000
- symbol: Ti # 39
  coordinates: [  0.9641033400000000,  0.6295137000000000,  0.6786149100000000 ]
  mass: 47.867000
- symbol: Ti # 40
  coordinates: [  0.4641033400000000,  0.8704863000000000,  0.3213850900000000 ]
  mass: 47.867000
- symbol: Tl # 41
  coordinates: [  0.1766937500000000,  0.5410515400000000,  0.1447503800000000 ]
  mass: 204.383300
- symbol: Tl # 42
  coordinates: [  0.6766937500000000,  0.9589484600000000,  0.8552496200000000 ]
  mass: 204.383300
- symbol: Tl # 43
  coordinates: [  0.3233062500000000,  0.4589484600000000,  0.6447503800000000 ]
  mass: 204.383300
- symbol: Tl # 44
  coordinates: [  0.8233062500000000,  0.0410515400000000,  0.3552496200000000 ]
  mass: 204.383300
- symbol: Tl # 45
  coordinates: [  0.8233062500000000,  0.4589484600000000,  0.8552496200000000 ]
  mass: 204.383300
- symbol: Tl # 46
  coordinates: [  0.3233062500000000,  0.0410515400000000,  0.1447503800000000 ]
  mass: 204.383300
- symbol: Tl # 47
  coordinates: [  0.6766937500000000,  0.5410515400000000,  0.3552496200000000 ]
  mass: 204.383300
- symbol: Tl # 48
  coordinates: [  0.1766937500000000,  0.9589484600000000,  0.6447503800000000 ]
  mass: 204.383300
- symbol: Tl # 49
  coordinates: [  0.9268717700000000,  0.6968432200000000,  0.0643745400000000 ]
  mass: 204.383300
- symbol: Tl # 50
  coordinates: [  0.4268717700000000,  0.8031567800000000,  0.9356254600000000 ]
  mass: 204.383300
- symbol: Tl # 51
  coordinates: [  0.5731282300000000,  0.3031567800000000,  0.5643745400000000 ]
  mass: 204.383300
- symbol: Tl # 52
  coordinates: [  0.0731282300000000,  0.1968432200000000,  0.4356254600000000 ]
  mass: 204.383300
- symbol: Tl # 53
  coordinates: [  0.0731282300000000,  0.3031567800000000,  0.9356254600000000 ]
  mass: 204.383300
- symbol: Tl # 54
  coordinates: [  0.5731282300000000,  0.1968432200000000,  0.0643745400000000 ]
  mass: 204.383300
- symbol: Tl # 55
  coordinates: [  0.4268717700000000,  0.6968432200000000,  0.4356254600000000 ]
  mass: 204.383300
- symbol: Tl # 56
  coordinates: [  0.9268717700000000,  0.8031567800000000,  0.5643745400000000 ]
  mass: 204.383300
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

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.