Pbcn (60)¶

Date page updated: 2018-4-17
Space group type: Pbcn (60) / -P 2n 2ab
Number of formula units (Z): 4
Phonon raw data: mp-5832-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-5832/
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:
- [     7.3867447999999998,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    16.7938712999999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     9.7500427999999992 ] # c
points:
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  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.0000000000000000,  0.7605717500000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.5000000000000000,  0.2605717500000000,  0.2500000000000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.0000000000000000,  0.2394282500000000,  0.7500000000000000 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 6.941000
- symbol: O  # 9
  coordinates: [  0.8577893800000000,  0.5071180300000000,  0.3333417600000000 ]
  mass: 15.999400
- symbol: O  # 10
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  mass: 15.999400
- symbol: O  # 11
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  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1422106200000000,  0.5071180300000000,  0.1666582400000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.1422106200000000,  0.4928819700000000,  0.6666582400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6422106200000000,  0.0071180300000000,  0.3333417600000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.3577893800000000,  0.0071180300000000,  0.1666582400000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8577893800000000,  0.4928819700000000,  0.8333417600000000 ]
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- symbol: O  # 17
  coordinates: [  0.8551601700000000,  0.5820321100000000,  0.0911215100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.3551601700000000,  0.9179678900000000,  0.9088784900000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6448398300000000,  0.9179678900000000,  0.5911215100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1448398300000000,  0.5820321100000000,  0.4088784900000000 ]
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- symbol: O  # 21
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- symbol: O  # 22
  coordinates: [  0.6448398300000000,  0.0820321100000000,  0.0911215100000000 ]
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- symbol: O  # 23
  coordinates: [  0.3551601700000000,  0.0820321100000000,  0.4088784900000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8551601700000000,  0.4179678900000000,  0.5911215100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5013330900000000,  0.6402316800000000,  0.4025737700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.0013330900000000,  0.8597683200000000,  0.5974262299999999 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.9986669100000000,  0.8597683200000000,  0.9025737700000001 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.4986669100000000,  0.6402316800000000,  0.0974262300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4986669100000000,  0.3597683200000000,  0.5974262299999999 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.9986669100000000,  0.1402316800000000,  0.4025737700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0013330900000000,  0.1402316800000000,  0.0974262300000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.5013330900000000,  0.3597683200000000,  0.9025737700000001 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.8619780600000000,  0.6701991600000000,  0.3288105500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.3619780600000000,  0.8298008400000000,  0.6711894500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.6380219400000000,  0.8298008400000000,  0.8288105500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.1380219400000000,  0.6701991600000000,  0.1711894500000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.1380219400000000,  0.3298008400000000,  0.6711894500000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.6380219400000000,  0.1701991600000000,  0.3288105500000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3619780600000000,  0.1701991600000000,  0.1711894500000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.8619780600000000,  0.3298008400000000,  0.8288105500000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8015698500000000,  0.7511982900000000,  0.0645659400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.3015698500000000,  0.7488017100000000,  0.9354340600000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.6984301500000000,  0.7488017100000000,  0.5645659400000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.1984301500000000,  0.7511982900000000,  0.4354340600000000 ]
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- symbol: O  # 45
  coordinates: [  0.1984301500000000,  0.2488017100000000,  0.9354340600000000 ]
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- symbol: O  # 46
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- symbol: O  # 47
  coordinates: [  0.3015698500000000,  0.2511982900000000,  0.4354340600000000 ]
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- symbol: O  # 48
  coordinates: [  0.8015698500000000,  0.2488017100000000,  0.5645659400000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.8118040399999999,  0.8506371700000001,  0.3461132400000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.3118040400000000,  0.6493628299999999,  0.6538867600000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6881959600000001,  0.6493628299999999,  0.8461132400000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1881959600000000,  0.8506371700000001,  0.1538867600000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1881959600000000,  0.1493628300000000,  0.6538867600000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.6881959600000001,  0.3506371700000000,  0.3461132400000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.3118040400000000,  0.3506371700000000,  0.1538867600000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.8118040399999999,  0.1493628300000000,  0.8461132400000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.7056526900000000,  0.9118277600000000,  0.0878794700000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.2056526900000000,  0.5881722400000000,  0.9121205300000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.7943473100000000,  0.5881722400000000,  0.5878794700000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.2943473100000000,  0.9118277600000000,  0.4121205300000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2943473100000000,  0.0881722400000000,  0.9121205300000000 ]
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- symbol: O  # 62
  coordinates: [  0.7943473100000000,  0.4118277600000000,  0.0878794700000000 ]
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- symbol: O  # 63
  coordinates: [  0.2056526900000000,  0.4118277600000000,  0.4121205300000000 ]
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- symbol: O  # 64
  coordinates: [  0.7056526900000000,  0.0881722400000000,  0.5878794700000000 ]
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- symbol: O  # 65
  coordinates: [  0.5000000000000000,  0.5144028700000000,  0.7500000000000000 ]
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- symbol: O  # 66
  coordinates: [  0.0000000000000000,  0.9855971300000000,  0.2500000000000000 ]
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- symbol: O  # 67
  coordinates: [  0.5000000000000000,  0.4855971300000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.0000000000000000,  0.0144028700000000,  0.7500000000000000 ]
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- symbol: Ge # 69
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- symbol: Ge # 70
  coordinates: [  0.2138556900000000,  0.8443911900000000,  0.9716310200000000 ]
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- symbol: Ge # 71
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- symbol: Ge # 72
  coordinates: [  0.2861443100000000,  0.6556088100000000,  0.4716310200000000 ]
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- symbol: Ge # 73
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- symbol: Ge # 74
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- symbol: Ge # 75
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- symbol: Ge # 76
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- symbol: Ge # 79
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- symbol: Ge # 80
  coordinates: [  0.2830079000000000,  0.6595485900000000,  0.0326630300000000 ]
  mass: 72.640000
- symbol: Ge # 81
  coordinates: [  0.2830079000000000,  0.3404514100000000,  0.5326630300000000 ]
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- symbol: Ge # 82
  coordinates: [  0.7830079000000000,  0.1595485900000000,  0.4673369700000000 ]
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- symbol: Ge # 83
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- symbol: Ge # 87
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- symbol: Ge # 88
  coordinates: [  0.2140609400000000,  0.9413374100000000,  0.2490664500000000 ]
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- symbol: Ge # 89
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- symbol: Ge # 90
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  mass: 72.640000
- symbol: Ge # 91
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- symbol: Ge # 92
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- symbol: Ge # 93
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- symbol: Ge # 96
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  mass: 72.640000
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
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.