c (15)¶

Date page updated: 2018-4-17
Space group type: C2/c (15) / -C 2yc
Number of formula units (Z): 4
Phonon raw data: mp-560420-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-560420/
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:
- [    13.7620300100000001,     0.0000000000000000,     0.0492994600000000 ] # a
- [     0.0000000000000000,    13.4157357099999999,     0.0000000000000000 ] # b
- [    -2.8712770700000001,     0.0000000000000000,     6.1847090400000004 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.0000000000000000,  0.9852522000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.0000000000000000,  0.0147478000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.0000000000000000,  0.7240459400000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.0000000000000000,  0.2759540600000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.5000000000000000,  0.4852522000000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.5000000000000000,  0.5147478000000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.5000000000000000,  0.2240459400000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.5000000000000000,  0.7759540600000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: Bi # 13
  coordinates: [  0.7392716400000000,  0.6460669300000000,  0.1701266300000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.7392716400000000,  0.3539330700000000,  0.6701266299999999 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.2607283600000000,  0.6460669300000000,  0.3298733700000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.2607283600000000,  0.3539330700000000,  0.8298733700000001 ]
  mass: 208.980400
- symbol: Bi # 17
  coordinates: [  0.2392716400000000,  0.1460669300000000,  0.1701266300000000 ]
  mass: 208.980400
- symbol: Bi # 18
  coordinates: [  0.2392716400000000,  0.8539330700000000,  0.6701266299999999 ]
  mass: 208.980400
- symbol: Bi # 19
  coordinates: [  0.7607283600000000,  0.1460669300000000,  0.3298733700000000 ]
  mass: 208.980400
- symbol: Bi # 20
  coordinates: [  0.7607283600000000,  0.8539330700000000,  0.8298733700000001 ]
  mass: 208.980400
- symbol: P  # 21
  coordinates: [  0.2590294800000000,  0.3945274500000000,  0.3636310500000000 ]
  mass: 30.973762
- symbol: P  # 22
  coordinates: [  0.0000000000000000,  0.2452266100000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 23
  coordinates: [  0.0000000000000000,  0.7547733900000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.7409705200000000,  0.3945274500000000,  0.1363689500000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.7409705200000000,  0.6054725500000000,  0.6363689500000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.2590294800000000,  0.6054725500000000,  0.8636310500000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.7590294800000000,  0.8945274500000000,  0.3636310500000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.5000000000000000,  0.7452266100000000,  0.7500000000000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.5000000000000000,  0.2547733900000000,  0.2500000000000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.2409705200000000,  0.8945274500000000,  0.1363689500000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.2409705200000000,  0.1054725500000000,  0.6363689500000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.7590294800000000,  0.1054725500000000,  0.8636310500000000 ]
  mass: 30.973762
- symbol: O  # 33
  coordinates: [  0.9287478700000000,  0.6874319700000000,  0.3190462900000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6729072100000000,  0.3372098500000000,  0.9229244200000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.9343211100000000,  0.1744452900000000,  0.5567766900000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.0656788900000000,  0.1744452900000000,  0.9432233100000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.7673535900000000,  0.6783833600000000,  0.8327399000000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.9343211100000000,  0.8255547100000000,  0.0567766900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.3276801000000000,  0.5190356600000000,  0.8384745100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.6723199000000000,  0.4809643400000000,  0.1615254900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.1559026800000000,  0.5671478599999999,  0.8737382200000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6729072100000000,  0.6627901500000000,  0.4229244200000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.1559026800000000,  0.4328521400000000,  0.3737382200000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2326464100000000,  0.6783833600000000,  0.6672601000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3276801000000000,  0.4809643400000000,  0.3384745100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.0712521300000000,  0.3125680300000000,  0.6809537100000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.3270927900000000,  0.3372098500000000,  0.5770755800000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.3270927900000000,  0.6627901500000000,  0.0770755800000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9287478700000000,  0.3125680300000000,  0.8190462900000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.6723199000000000,  0.5190356600000000,  0.6615254900000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.2326464100000000,  0.3216166400000000,  0.1672601000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.8440973200000000,  0.5671478599999999,  0.6262617800000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.7673535900000000,  0.3216166400000000,  0.3327399000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8440973200000000,  0.4328521400000000,  0.1262617800000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0712521300000000,  0.6874319700000000,  0.1809537100000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.0656788900000000,  0.8255547100000000,  0.4432233100000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.4287478700000000,  0.1874319700000000,  0.3190462900000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1729072100000000,  0.8372098500000000,  0.9229244200000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.4343211100000000,  0.6744452900000000,  0.5567766900000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.5656788900000000,  0.6744452900000000,  0.9432233100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.2673535900000000,  0.1783833600000000,  0.8327399000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.4343211100000000,  0.3255547100000000,  0.0567766900000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8276801000000000,  0.0190356600000000,  0.8384745100000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.1723199000000000,  0.9809643400000000,  0.1615254900000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.6559026800000000,  0.0671478600000000,  0.8737382200000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.1729072100000000,  0.1627901500000000,  0.4229244200000000 ]
  mass: 15.999400
- symbol: O  # 67
  coordinates: [  0.6559026800000000,  0.9328521400000001,  0.3737382200000000 ]
  mass: 15.999400
- symbol: O  # 68
  coordinates: [  0.7326464100000000,  0.1783833600000000,  0.6672601000000000 ]
  mass: 15.999400
- symbol: O  # 69
  coordinates: [  0.8276801000000000,  0.9809643400000000,  0.3384745100000000 ]
  mass: 15.999400
- symbol: O  # 70
  coordinates: [  0.5712521300000000,  0.8125680300000000,  0.6809537100000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.8270927900000000,  0.8372098500000000,  0.5770755800000000 ]
  mass: 15.999400
- symbol: O  # 72
  coordinates: [  0.8270927900000000,  0.1627901500000000,  0.0770755800000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.4287478700000000,  0.8125680300000000,  0.8190462900000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.1723199000000000,  0.0190356600000000,  0.6615254900000000 ]
  mass: 15.999400
- symbol: O  # 75
  coordinates: [  0.7326464100000000,  0.8216166400000000,  0.1672601000000000 ]
  mass: 15.999400
- symbol: O  # 76
  coordinates: [  0.3440973200000000,  0.0671478600000000,  0.6262617800000000 ]
  mass: 15.999400
- symbol: O  # 77
  coordinates: [  0.2673535900000000,  0.8216166400000000,  0.3327399000000000 ]
  mass: 15.999400
- symbol: O  # 78
  coordinates: [  0.3440973200000000,  0.9328521400000001,  0.1262617800000000 ]
  mass: 15.999400
- symbol: O  # 79
  coordinates: [  0.5712521300000000,  0.1874319700000000,  0.1809537100000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.5656788900000000,  0.3255547100000000,  0.4432233100000000 ]
  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
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.