mp-14441-20180417.tar.lzma
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
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.