Fddd (70)¶

Date page updated: 2018-4-17
Space group type: Fddd (70) / F 2 2 -1d
Number of formula units (Z): 8
Phonon raw data: mp-556509-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-556509/
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:
- [     7.2653299300000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.4798648300000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.8588440499999983 ] # c
points:
- symbol: U  # 1
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 238.028910
- symbol: U  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: U  # 3
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 238.028910
- symbol: U  # 4
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 238.028910
- symbol: U  # 5
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 238.028910
- symbol: U  # 6
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 238.028910
- symbol: U  # 7
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 238.028910
- symbol: U  # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 238.028910
- symbol: Ti # 9
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 10
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Ti # 11
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 12
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 13
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 47.867000
- symbol: Ti # 14
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 47.867000
- symbol: Ti # 15
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 47.867000
- symbol: Ti # 16
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 47.867000
- symbol: Nb # 17
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0267520100000000 ]
  mass: 92.906380
- symbol: Nb # 18
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.7767520100000000 ]
  mass: 92.906380
- symbol: Nb # 19
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9732479900000000 ]
  mass: 92.906380
- symbol: Nb # 20
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7232479900000000 ]
  mass: 92.906380
- symbol: Nb # 21
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5267520100000000 ]
  mass: 92.906380
- symbol: Nb # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2767520100000000 ]
  mass: 92.906380
- symbol: Nb # 23
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4732479900000000 ]
  mass: 92.906380
- symbol: Nb # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.2232479900000000 ]
  mass: 92.906380
- symbol: Nb # 25
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5267520100000000 ]
  mass: 92.906380
- symbol: Nb # 26
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2767520100000000 ]
  mass: 92.906380
- symbol: Nb # 27
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4732479900000000 ]
  mass: 92.906380
- symbol: Nb # 28
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2232479900000000 ]
  mass: 92.906380
- symbol: Nb # 29
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0267520100000000 ]
  mass: 92.906380
- symbol: Nb # 30
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.7767520100000000 ]
  mass: 92.906380
- symbol: Nb # 31
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9732479900000000 ]
  mass: 92.906380
- symbol: Nb # 32
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.7232479900000000 ]
  mass: 92.906380
- symbol: O  # 33
  coordinates: [  0.0000000000000000,  0.7011148600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2500000000000000,  0.4511148600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4508091700000000,  0.6498010600000000,  0.7497203600000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1070887800000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7991908300000000,  0.8998010600000000,  0.9997203600000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.7008091700000000,  0.3998010600000000,  0.0002796400000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5000000000000000,  0.7988851400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.0491908300000000,  0.8501989400000000,  0.7497203600000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.7500000000000000,  0.5488851400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.7008091700000000,  0.6001989400000000,  0.9997203600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.9508091700000000,  0.3501989400000000,  0.7502796400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.6338473400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.8661526600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.8570887800000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8929112200000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1161526600000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.6429112200000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8838473400000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0491908300000000,  0.6498010600000000,  0.7502796400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.2991908300000000,  0.6001989400000000,  0.0002796400000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.0000000000000000,  0.2011148600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.2500000000000000,  0.9511148600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.4508091700000000,  0.1498010600000000,  0.2497203600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6070887800000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7991908300000000,  0.3998010600000000,  0.4997203600000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.7008091700000000,  0.8998010600000000,  0.5002796400000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.5000000000000000,  0.2988851400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.0491908300000000,  0.3501989400000000,  0.2497203600000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.7500000000000000,  0.0488851400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.7008091700000000,  0.1001989400000000,  0.4997203600000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.9508091700000000,  0.8501989400000000,  0.2502796400000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.1338473400000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.3661526600000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.3570887800000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3929112200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6161526600000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.1429112200000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3838473400000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.0491908300000000,  0.1498010600000000,  0.2502796400000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.2991908300000000,  0.1001989400000000,  0.5002796400000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.5000000000000000,  0.7011148600000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.7500000000000000,  0.4511148600000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.9508091700000000,  0.6498010600000000,  0.2497203600000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6070887800000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.2991908300000000,  0.8998010600000000,  0.4997203600000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.2008091700000000,  0.3998010600000000,  0.5002796400000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.0000000000000000,  0.7988851400000000,  0.5000000000000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5491908300000000,  0.8501989400000000,  0.2497203600000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.2500000000000000,  0.5488851400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.2008091700000000,  0.6001989400000000,  0.4997203600000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.4508091700000000,  0.3501989400000000,  0.2502796400000000 ]
  mass: 15.999400
- symbol: O  # 84
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.1338473400000000 ]
  mass: 15.999400
- symbol: O  # 85
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.3661526600000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.3570887800000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3929112200000000 ]
  mass: 15.999400
- symbol: O  # 88
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6161526600000000 ]
  mass: 15.999400
- symbol: O  # 89
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.1429112200000000 ]
  mass: 15.999400
- symbol: O  # 90
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3838473400000000 ]
  mass: 15.999400
- symbol: O  # 91
  coordinates: [  0.5491908300000000,  0.6498010600000000,  0.2502796400000000 ]
  mass: 15.999400
- symbol: O  # 92
  coordinates: [  0.7991908300000000,  0.6001989400000000,  0.5002796400000000 ]
  mass: 15.999400
- symbol: O  # 93
  coordinates: [  0.5000000000000000,  0.2011148600000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 94
  coordinates: [  0.7500000000000000,  0.9511148600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 95
  coordinates: [  0.9508091700000000,  0.1498010600000000,  0.7497203600000000 ]
  mass: 15.999400
- symbol: O  # 96
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1070887800000000 ]
  mass: 15.999400
- symbol: O  # 97
  coordinates: [  0.2991908300000000,  0.3998010600000000,  0.9997203600000000 ]
  mass: 15.999400
- symbol: O  # 98
  coordinates: [  0.2008091700000000,  0.8998010600000000,  0.0002796400000000 ]
  mass: 15.999400
- symbol: O  # 99
  coordinates: [  0.0000000000000000,  0.2988851400000000,  0.0000000000000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.5491908300000000,  0.3501989400000000,  0.7497203600000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.2500000000000000,  0.0488851400000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.2008091700000000,  0.1001989400000000,  0.9997203600000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.4508091700000000,  0.8501989400000000,  0.7502796400000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.6338473400000000 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.8661526600000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.8570887800000000 ]
  mass: 15.999400
- symbol: O  # 107
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8929112200000000 ]
  mass: 15.999400
- symbol: O  # 108
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1161526600000000 ]
  mass: 15.999400
- symbol: O  # 109
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.6429112200000000 ]
  mass: 15.999400
- symbol: O  # 110
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8838473400000000 ]
  mass: 15.999400
- symbol: O  # 111
  coordinates: [  0.5491908300000000,  0.1498010600000000,  0.7502796400000000 ]
  mass: 15.999400
- symbol: O  # 112
  coordinates: [  0.7991908300000000,  0.1001989400000000,  0.0002796400000000 ]
  mass: 15.999400
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
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
- 109
- 110
- 111
- 112
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.