I4cm (108)¶

Date page updated: 2018-4-17
Space group type: I4cm (108) / I 4 -2c
Number of formula units (Z): 4
Phonon raw data: mp-541732-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-541732/
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:
- [    14.0767601700000000,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    14.0767601700000000,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.4505603300000001 ] # c
points:
- symbol: Pb # 1
  coordinates: [  0.0741835800000000,  0.7766477400000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 2
  coordinates: [  0.2766477400000000,  0.4258164200000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 3
  coordinates: [  0.7233522600000000,  0.5741835800000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 4
  coordinates: [  0.9258164200000000,  0.2233522600000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 5
  coordinates: [  0.7233522600000000,  0.4258164200000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 6
  coordinates: [  0.2766477400000000,  0.5741835800000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 7
  coordinates: [  0.0741835800000000,  0.2233522600000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 8
  coordinates: [  0.9258164200000000,  0.7766477400000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 9
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8687461600000000 ]
  mass: 207.200000
- symbol: Pb # 10
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3687461600000000 ]
  mass: 207.200000
- symbol: Pb # 11
  coordinates: [  0.5741835800000000,  0.2766477400000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 12
  coordinates: [  0.7766477400000000,  0.9258164200000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 13
  coordinates: [  0.2233522600000000,  0.0741835800000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 14
  coordinates: [  0.4258164200000000,  0.7233522600000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 15
  coordinates: [  0.2233522600000000,  0.9258164200000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 16
  coordinates: [  0.7766477400000000,  0.0741835800000000,  0.9819153700000000 ]
  mass: 207.200000
- symbol: Pb # 17
  coordinates: [  0.5741835800000000,  0.7233522600000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.4258164200000000,  0.2766477400000000,  0.4819153700000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3687461600000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8687461600000000 ]
  mass: 207.200000
- symbol: Al # 21
  coordinates: [  0.8390452900000001,  0.3390452900000000,  0.0215276500000000 ]
  mass: 26.981539
- symbol: Al # 22
  coordinates: [  0.8390452900000001,  0.6609547099999999,  0.5215276500000000 ]
  mass: 26.981539
- symbol: Al # 23
  coordinates: [  0.1609547100000000,  0.3390452900000000,  0.5215276500000000 ]
  mass: 26.981539
- symbol: Al # 24
  coordinates: [  0.1609547100000000,  0.6609547099999999,  0.0215276500000000 ]
  mass: 26.981539
- symbol: Al # 25
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3122000000000000 ]
  mass: 26.981539
- symbol: Al # 26
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8122000000000000 ]
  mass: 26.981539
- symbol: Al # 27
  coordinates: [  0.3390452900000000,  0.8390452900000001,  0.5215276500000000 ]
  mass: 26.981539
- symbol: Al # 28
  coordinates: [  0.3390452900000000,  0.1609547100000000,  0.0215276500000000 ]
  mass: 26.981539
- symbol: Al # 29
  coordinates: [  0.6609547099999999,  0.8390452900000001,  0.0215276500000000 ]
  mass: 26.981539
- symbol: Al # 30
  coordinates: [  0.6609547099999999,  0.1609547100000000,  0.5215276500000000 ]
  mass: 26.981539
- symbol: Al # 31
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8122000000000000 ]
  mass: 26.981539
- symbol: Al # 32
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3122000000000000 ]
  mass: 26.981539
- symbol: F  # 33
  coordinates: [  0.8876057100000000,  0.2476276800000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.7476276800000000,  0.6123942900000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.2523723200000000,  0.3876057100000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.1123942900000000,  0.7523723200000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.2523723200000000,  0.6123942900000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.7476276800000000,  0.3876057100000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.8876057100000000,  0.7523723200000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.1123942900000000,  0.2476276800000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 41
  coordinates: [  0.8072534200000000,  0.4336022900000000,  0.8616860800000000 ]
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- symbol: F  # 42
  coordinates: [  0.9336022899999999,  0.6927465800000000,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 43
  coordinates: [  0.0663977100000000,  0.3072534200000000,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 44
  coordinates: [  0.1927465800000000,  0.5663977100000001,  0.8616860800000000 ]
  mass: 18.998403
- symbol: F  # 45
  coordinates: [  0.0663977100000000,  0.6927465800000000,  0.8616860800000000 ]
  mass: 18.998403
- symbol: F  # 46
  coordinates: [  0.9336022899999999,  0.3072534200000000,  0.8616860800000000 ]
  mass: 18.998403
- symbol: F  # 47
  coordinates: [  0.8072534200000000,  0.5663977100000001,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 48
  coordinates: [  0.1927465800000000,  0.4336022900000000,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 49
  coordinates: [  0.9222291000000000,  0.4222291000000000,  0.1186068800000000 ]
  mass: 18.998403
- symbol: F  # 50
  coordinates: [  0.9222291000000000,  0.5777709000000000,  0.6186068800000000 ]
  mass: 18.998403
- symbol: F  # 51
  coordinates: [  0.0777709000000000,  0.4222291000000000,  0.6186068800000000 ]
  mass: 18.998403
- symbol: F  # 52
  coordinates: [  0.0777709000000000,  0.5777709000000000,  0.1186068800000000 ]
  mass: 18.998403
- symbol: F  # 53
  coordinates: [  0.7548308900000000,  0.2548308900000000,  0.9388940800000000 ]
  mass: 18.998403
- symbol: F  # 54
  coordinates: [  0.7548308900000000,  0.7451691100000000,  0.4388940800000000 ]
  mass: 18.998403
- symbol: F  # 55
  coordinates: [  0.2451691100000000,  0.2548308900000000,  0.4388940800000000 ]
  mass: 18.998403
- symbol: F  # 56
  coordinates: [  0.2451691100000000,  0.7451691100000000,  0.9388940800000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0660366500000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5660366500000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.0534501100000000,  0.1156965800000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.6156965800000000,  0.4465498900000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.3843034200000000,  0.5534501100000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.9465498900000000,  0.8843034200000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.3843034200000000,  0.4465498900000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.6156965800000000,  0.5534501100000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 65
  coordinates: [  0.0534501100000000,  0.8843034200000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 66
  coordinates: [  0.9465498900000000,  0.1156965800000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 67
  coordinates: [  0.1164851800000000,  0.6164851800000000,  0.4926678100000000 ]
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- symbol: F  # 68
  coordinates: [  0.1164851800000000,  0.3835148200000000,  0.9926678100000000 ]
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- symbol: F  # 69
  coordinates: [  0.8835148200000000,  0.6164851800000000,  0.9926678100000000 ]
  mass: 18.998403
- symbol: F  # 70
  coordinates: [  0.8835148200000000,  0.3835148200000000,  0.4926678100000000 ]
  mass: 18.998403
- symbol: F  # 71
  coordinates: [  0.3876057100000000,  0.7476276800000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 72
  coordinates: [  0.2476276800000000,  0.1123942900000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 73
  coordinates: [  0.7523723200000000,  0.8876057100000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 74
  coordinates: [  0.6123942900000000,  0.2523723200000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 75
  coordinates: [  0.7523723200000000,  0.1123942900000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 76
  coordinates: [  0.2476276800000000,  0.8876057100000000,  0.6713043400000001 ]
  mass: 18.998403
- symbol: F  # 77
  coordinates: [  0.3876057100000000,  0.2523723200000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 78
  coordinates: [  0.6123942900000000,  0.7476276800000000,  0.1713043400000000 ]
  mass: 18.998403
- symbol: F  # 79
  coordinates: [  0.3072534200000000,  0.9336022899999999,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 80
  coordinates: [  0.4336022900000000,  0.1927465800000000,  0.8616860800000000 ]
  mass: 18.998403
- symbol: F  # 81
  coordinates: [  0.5663977100000001,  0.8072534200000000,  0.8616860800000000 ]
  mass: 18.998403
- symbol: F  # 82
  coordinates: [  0.6927465800000000,  0.0663977100000000,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 83
  coordinates: [  0.5663977100000001,  0.1927465800000000,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 84
  coordinates: [  0.4336022900000000,  0.8072534200000000,  0.3616860800000000 ]
  mass: 18.998403
- symbol: F  # 85
  coordinates: [  0.3072534200000000,  0.0663977100000000,  0.8616860800000000 ]
  mass: 18.998403
- symbol: F  # 86
  coordinates: [  0.6927465800000000,  0.9336022899999999,  0.8616860800000000 ]
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- symbol: F  # 87
  coordinates: [  0.4222291000000000,  0.9222291000000000,  0.6186068800000000 ]
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- symbol: F  # 88
  coordinates: [  0.4222291000000000,  0.0777709000000000,  0.1186068800000000 ]
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  coordinates: [  0.5777709000000000,  0.9222291000000000,  0.1186068800000000 ]
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- symbol: F  # 90
  coordinates: [  0.5777709000000000,  0.0777709000000000,  0.6186068800000000 ]
  mass: 18.998403
- symbol: F  # 91
  coordinates: [  0.2548308900000000,  0.7548308900000000,  0.4388940800000000 ]
  mass: 18.998403
- symbol: F  # 92
  coordinates: [  0.2548308900000000,  0.2451691100000000,  0.9388940800000000 ]
  mass: 18.998403
- symbol: F  # 93
  coordinates: [  0.7451691100000000,  0.7548308900000000,  0.9388940800000000 ]
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- symbol: F  # 94
  coordinates: [  0.7451691100000000,  0.2451691100000000,  0.4388940800000000 ]
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- symbol: F  # 95
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5660366500000000 ]
  mass: 18.998403
- symbol: F  # 96
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0660366500000000 ]
  mass: 18.998403
- symbol: F  # 97
  coordinates: [  0.5534501100000000,  0.6156965800000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 98
  coordinates: [  0.1156965800000000,  0.9465498900000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 99
  coordinates: [  0.8843034200000000,  0.0534501100000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 100
  coordinates: [  0.4465498900000000,  0.3843034200000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 101
  coordinates: [  0.8843034200000000,  0.9465498900000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 102
  coordinates: [  0.1156965800000000,  0.0534501100000000,  0.8201555100000000 ]
  mass: 18.998403
- symbol: F  # 103
  coordinates: [  0.5534501100000000,  0.3843034200000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 104
  coordinates: [  0.4465498900000000,  0.6156965800000000,  0.3201555100000000 ]
  mass: 18.998403
- symbol: F  # 105
  coordinates: [  0.6164851800000000,  0.1164851800000000,  0.9926678100000000 ]
  mass: 18.998403
- symbol: F  # 106
  coordinates: [  0.6164851800000000,  0.8835148200000000,  0.4926678100000000 ]
  mass: 18.998403
- symbol: F  # 107
  coordinates: [  0.3835148200000000,  0.1164851800000000,  0.4926678100000000 ]
  mass: 18.998403
- symbol: F  # 108
  coordinates: [  0.3835148200000000,  0.8835148200000000,  0.9926678100000000 ]
  mass: 18.998403
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
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.