mcm (140)¶

Date page updated: 2018-4-17
Space group type: I4/mcm (140) / -I 4 2c
Number of formula units (Z): 4
Phonon raw data: mp-557911-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-557911/
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:
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- [     0.0000000000000000,    14.2797135399999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.2682846400000001 ] # c
points:
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  mass: 26.981539
- symbol: Al # 2
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  mass: 26.981539
- symbol: Al # 3
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  mass: 26.981539
- symbol: Al # 4
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  mass: 26.981539
- symbol: Al # 5
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 26.981539
- symbol: Al # 6
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  mass: 26.981539
- symbol: Al # 7
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  mass: 26.981539
- symbol: Al # 8
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  mass: 26.981539
- symbol: Al # 9
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- symbol: Al # 10
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  mass: 26.981539
- symbol: Al # 11
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  mass: 26.981539
- symbol: Al # 12
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  mass: 26.981539
- symbol: Pb # 13
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  mass: 207.200000
- symbol: Pb # 14
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  mass: 207.200000
- symbol: Pb # 15
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  mass: 207.200000
- symbol: Pb # 16
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  mass: 207.200000
- symbol: Pb # 17
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  mass: 207.200000
- symbol: Pb # 18
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- symbol: Pb # 19
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  mass: 207.200000
- symbol: Pb # 20
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- symbol: Pb # 21
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- symbol: Pb # 22
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- symbol: Pb # 23
  coordinates: [  0.2286574200000000,  0.0698037700000000,  0.5000000000000000 ]
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- symbol: Pb # 24
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- symbol: Pb # 25
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  mass: 207.200000
- symbol: Pb # 26
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  mass: 207.200000
- symbol: Pb # 27
  coordinates: [  0.5698037700000000,  0.7286574200000000,  0.5000000000000000 ]
  mass: 207.200000
- symbol: Pb # 28
  coordinates: [  0.4301962300000000,  0.2713425800000000,  0.5000000000000000 ]
  mass: 207.200000
- symbol: Pb # 29
  coordinates: [  0.5698037700000000,  0.2713425800000000,  0.0000000000000000 ]
  mass: 207.200000
- symbol: Pb # 30
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 207.200000
- symbol: Pb # 31
  coordinates: [  0.7713425800000000,  0.0698037700000000,  0.0000000000000000 ]
  mass: 207.200000
- symbol: Pb # 32
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  mass: 207.200000
- symbol: F  # 33
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- symbol: F  # 35
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- symbol: F  # 36
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- symbol: F  # 37
  coordinates: [  0.0953359600000000,  0.2747006300000000,  0.3277584000000000 ]
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- symbol: F  # 38
  coordinates: [  0.9238585800000000,  0.5761414200000000,  0.5000000000000000 ]
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- symbol: F  # 40
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- symbol: F  # 41
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- symbol: F  # 42
  coordinates: [  0.7747006300000000,  0.4046640400000000,  0.8277584000000000 ]
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- symbol: F  # 43
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- symbol: F  # 44
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- symbol: F  # 45
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- symbol: F  # 46
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- symbol: F  # 47
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- symbol: F  # 48
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- symbol: F  # 51
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- symbol: F  # 52
  coordinates: [  0.4108220600000000,  0.4108220600000000,  0.7500000000000000 ]
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- symbol: F  # 53
  coordinates: [  0.7747006300000000,  0.5953359600000000,  0.3277584000000000 ]
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- symbol: F  # 54
  coordinates: [  0.1064720800000000,  0.6064720800000000,  0.5000000000000000 ]
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- symbol: F  # 55
  coordinates: [  0.7747006300000000,  0.5953359600000000,  0.6722416000000000 ]
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- symbol: F  # 56
  coordinates: [  0.2252993700000000,  0.4046640400000000,  0.3277584000000000 ]
  mass: 18.998403
- symbol: F  # 57
  coordinates: [  0.4108220600000000,  0.4108220600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 58
  coordinates: [  0.2252993700000000,  0.5953359600000000,  0.1722416000000000 ]
  mass: 18.998403
- symbol: F  # 59
  coordinates: [  0.0891779400000000,  0.0891779400000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 60
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 18.998403
- symbol: F  # 61
  coordinates: [  0.2252993700000000,  0.4046640400000000,  0.6722416000000000 ]
  mass: 18.998403
- symbol: F  # 62
  coordinates: [  0.0761414200000000,  0.4238585800000000,  0.5000000000000000 ]
  mass: 18.998403
- symbol: F  # 63
  coordinates: [  0.0953359600000000,  0.7252993700000000,  0.1722416000000000 ]
  mass: 18.998403
- symbol: F  # 64
  coordinates: [  0.0761414200000000,  0.5761414200000000,  0.0000000000000000 ]
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- symbol: F  # 65
  coordinates: [  0.7747006300000000,  0.4046640400000000,  0.1722416000000000 ]
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- symbol: F  # 66
  coordinates: [  0.9046640400000000,  0.2747006300000000,  0.8277584000000000 ]
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  coordinates: [  0.8935279200000000,  0.6064720800000000,  0.0000000000000000 ]
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- symbol: F  # 71
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  coordinates: [  0.5891779400000000,  0.5891779400000000,  0.2500000000000000 ]
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- symbol: F  # 73
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- symbol: F  # 74
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- symbol: F  # 75
  coordinates: [  0.5953359600000000,  0.7747006300000000,  0.8277584000000000 ]
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- symbol: F  # 76
  coordinates: [  0.4238585800000000,  0.0761414200000000,  0.0000000000000000 ]
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- symbol: F  # 77
  coordinates: [  0.5891779400000000,  0.4108220600000000,  0.2500000000000000 ]
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- symbol: F  # 78
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: F  # 79
  coordinates: [  0.5953359600000000,  0.7747006300000000,  0.1722416000000000 ]
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- symbol: F  # 80
  coordinates: [  0.2747006300000000,  0.9046640400000000,  0.3277584000000000 ]
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- symbol: F  # 81
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- symbol: F  # 82
  coordinates: [  0.9108220600000000,  0.0891779400000000,  0.7500000000000000 ]
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- symbol: F  # 83
  coordinates: [  0.5953359600000000,  0.2252993700000000,  0.3277584000000000 ]
  mass: 18.998403
- symbol: F  # 84
  coordinates: [  0.9108220600000000,  0.0891779400000000,  0.2500000000000000 ]
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- symbol: F  # 85
  coordinates: [  0.2553802000000000,  0.2446198000000000,  0.5000000000000000 ]
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- symbol: F  # 86
  coordinates: [  0.4238585800000000,  0.9238585800000000,  0.5000000000000000 ]
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  coordinates: [  0.7252993700000000,  0.9046640400000000,  0.8277584000000000 ]
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- symbol: F  # 95
  coordinates: [  0.9108220600000000,  0.9108220600000000,  0.7500000000000000 ]
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- symbol: F  # 96
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- symbol: F  # 99
  coordinates: [  0.7252993700000000,  0.9046640400000000,  0.1722416000000000 ]
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- symbol: F  # 100
  coordinates: [  0.5761414200000000,  0.9238585800000000,  0.0000000000000000 ]
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- symbol: F  # 101
  coordinates: [  0.5953359600000000,  0.2252993700000000,  0.6722416000000000 ]
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  coordinates: [  0.5761414200000000,  0.0761414200000000,  0.5000000000000000 ]
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- symbol: F  # 103
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- symbol: F  # 104
  coordinates: [  0.4046640400000000,  0.7747006300000000,  0.3277584000000000 ]
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- symbol: F  # 105
  coordinates: [  0.3935279200000000,  0.1064720800000000,  0.5000000000000000 ]
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- symbol: F  # 106
  coordinates: [  0.6064720800000000,  0.8935279200000000,  0.5000000000000000 ]
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- symbol: F  # 107
  coordinates: [  0.3935279200000000,  0.8935279200000000,  0.0000000000000000 ]
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- symbol: F  # 108
  coordinates: [  0.7446198000000001,  0.7553801999999999,  0.5000000000000000 ]
  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.