Cc (9)¶

Date page updated: 2018-4-17
Space group type: Cc (9) / C -2yc
Number of formula units (Z): 32
Phonon raw data: mp-555743-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-555743/
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:
- [    17.2559907800000012,     0.0000000000000000,     0.0012506700000000 ] # a
- [     0.0000000000000000,     9.7444199800000000,     0.0000000000000000 ] # b
- [    -2.4838763699999999,     0.0000000000000000,    15.9757784699999998 ] # c
points:
- symbol: Li # 1
  coordinates: [  0.7265110600000000,  0.4134460700000000,  0.4989938200000000 ]
  mass: 6.941000
- symbol: Li # 2
  coordinates: [  0.5064349299999999,  0.6937940200000000,  0.4973824600000000 ]
  mass: 6.941000
- symbol: Li # 3
  coordinates: [  0.9201835800000000,  0.1600226000000000,  0.7468530100000000 ]
  mass: 6.941000
- symbol: Li # 4
  coordinates: [  0.8860142300000000,  0.6826301900000000,  0.7472303300000001 ]
  mass: 6.941000
- symbol: Li # 5
  coordinates: [  0.7564290500000000,  0.9455696000000000,  0.4968052700000000 ]
  mass: 6.941000
- symbol: Li # 6
  coordinates: [  0.7564290500000000,  0.0544304000000000,  0.9968052700000000 ]
  mass: 6.941000
- symbol: Li # 7
  coordinates: [  0.6392414600000000,  0.9367162900000000,  0.7472425499999999 ]
  mass: 6.941000
- symbol: Li # 8
  coordinates: [  0.6392414600000000,  0.0632837100000000,  0.2472425500000000 ]
  mass: 6.941000
- symbol: Li # 9
  coordinates: [  0.8860142300000000,  0.3173698100000000,  0.2472303300000000 ]
  mass: 6.941000
- symbol: Li # 10
  coordinates: [  0.5064349299999999,  0.3062059800000000,  0.9973824600000000 ]
  mass: 6.941000
- symbol: Li # 11
  coordinates: [  0.7265110600000000,  0.5865539300000000,  0.9989938200000000 ]
  mass: 6.941000
- symbol: Li # 12
  coordinates: [  0.6675105900000000,  0.5933505400000000,  0.2486936900000000 ]
  mass: 6.941000
- symbol: Li # 13
  coordinates: [  0.9201835800000000,  0.8399774000000000,  0.2468530100000000 ]
  mass: 6.941000
- symbol: Li # 14
  coordinates: [  0.9758998500000000,  0.3368551700000000,  0.9976035300000000 ]
  mass: 6.941000
- symbol: Li # 15
  coordinates: [  0.9758998500000000,  0.6631448300000000,  0.4976035300000000 ]
  mass: 6.941000
- symbol: Li # 16
  coordinates: [  0.6675105900000000,  0.4066494600000000,  0.7486936900000000 ]
  mass: 6.941000
- symbol: Li # 17
  coordinates: [  0.2265110600000000,  0.9134460700000000,  0.4989938200000000 ]
  mass: 6.941000
- symbol: Li # 18
  coordinates: [  0.0064349300000000,  0.1937940200000000,  0.4973824600000000 ]
  mass: 6.941000
- symbol: Li # 19
  coordinates: [  0.4201835800000000,  0.6600226000000000,  0.7468530100000000 ]
  mass: 6.941000
- symbol: Li # 20
  coordinates: [  0.3860142300000000,  0.1826301900000000,  0.7472303300000001 ]
  mass: 6.941000
- symbol: Li # 21
  coordinates: [  0.2564290500000000,  0.4455696000000000,  0.4968052700000000 ]
  mass: 6.941000
- symbol: Li # 22
  coordinates: [  0.2564290500000000,  0.5544304000000000,  0.9968052700000000 ]
  mass: 6.941000
- symbol: Li # 23
  coordinates: [  0.1392414600000000,  0.4367162900000000,  0.7472425499999999 ]
  mass: 6.941000
- symbol: Li # 24
  coordinates: [  0.1392414600000000,  0.5632837100000000,  0.2472425500000000 ]
  mass: 6.941000
- symbol: Li # 25
  coordinates: [  0.3860142300000000,  0.8173698100000000,  0.2472303300000000 ]
  mass: 6.941000
- symbol: Li # 26
  coordinates: [  0.0064349300000000,  0.8062059800000000,  0.9973824600000000 ]
  mass: 6.941000
- symbol: Li # 27
  coordinates: [  0.2265110600000000,  0.0865539300000000,  0.9989938200000000 ]
  mass: 6.941000
- symbol: Li # 28
  coordinates: [  0.1675105900000000,  0.0933505400000000,  0.2486936900000000 ]
  mass: 6.941000
- symbol: Li # 29
  coordinates: [  0.4201835800000000,  0.3399774000000000,  0.2468530100000000 ]
  mass: 6.941000
- symbol: Li # 30
  coordinates: [  0.4758998500000000,  0.8368551700000000,  0.9976035300000000 ]
  mass: 6.941000
- symbol: Li # 31
  coordinates: [  0.4758998500000000,  0.1631448300000000,  0.4976035300000000 ]
  mass: 6.941000
- symbol: Li # 32
  coordinates: [  0.1675105900000000,  0.9066494600000000,  0.7486936900000000 ]
  mass: 6.941000
- symbol: Zn # 33
  coordinates: [  0.8569763600000000,  0.0896538300000000,  0.3707825300000000 ]
  mass: 65.409000
- symbol: Zn # 34
  coordinates: [  0.6648321000000000,  0.6601701500000000,  0.6222295500000000 ]
  mass: 65.409000
- symbol: Zn # 35
  coordinates: [  0.9430279800000000,  0.5623011900000000,  0.1214303200000000 ]
  mass: 65.409000
- symbol: Zn # 36
  coordinates: [  0.6954469599999999,  0.1842843500000000,  0.6215486800000000 ]
  mass: 65.409000
- symbol: Zn # 37
  coordinates: [  0.8262493400000001,  0.4445061700000000,  0.8724499900000000 ]
  mass: 65.409000
- symbol: Zn # 38
  coordinates: [  0.8262493400000001,  0.5554938300000000,  0.3724499900000000 ]
  mass: 65.409000
- symbol: Zn # 39
  coordinates: [  0.6954469599999999,  0.8157156500000000,  0.1215486800000000 ]
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- symbol: Zn # 40
  coordinates: [  0.9430279800000000,  0.4376988100000000,  0.6214303200000000 ]
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- symbol: Zn # 41
  coordinates: [  0.9172607800000000,  0.0915907700000000,  0.1207657900000000 ]
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- symbol: Zn # 42
  coordinates: [  0.8569763600000000,  0.9103461700000000,  0.8707825300000001 ]
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- symbol: Zn # 43
  coordinates: [  0.6076405499999999,  0.8386194600000000,  0.3722016400000000 ]
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- symbol: Zn # 44
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- symbol: Zn # 45
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- symbol: Zn # 46
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- symbol: Zn # 48
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- symbol: Zn # 49
  coordinates: [  0.3569763600000000,  0.5896538300000000,  0.3707825300000000 ]
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- symbol: Zn # 50
  coordinates: [  0.1648321000000000,  0.1601701500000000,  0.6222295500000000 ]
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- symbol: Zn # 51
  coordinates: [  0.4430279800000000,  0.0623011900000000,  0.1214303200000000 ]
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- symbol: Zn # 52
  coordinates: [  0.1954469600000000,  0.6842843500000000,  0.6215486800000000 ]
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- symbol: Zn # 53
  coordinates: [  0.3262493400000000,  0.9445061700000000,  0.8724499900000000 ]
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- symbol: Zn # 54
  coordinates: [  0.3262493400000000,  0.0554938300000000,  0.3724499900000000 ]
  mass: 65.409000
- symbol: Zn # 55
  coordinates: [  0.1954469600000000,  0.3157156500000000,  0.1215486800000000 ]
  mass: 65.409000
- symbol: Zn # 56
  coordinates: [  0.4430279800000000,  0.9376988100000000,  0.6214303200000000 ]
  mass: 65.409000
- symbol: Zn # 57
  coordinates: [  0.4172607800000000,  0.5915907700000000,  0.1207657900000000 ]
  mass: 65.409000
- symbol: Zn # 58
  coordinates: [  0.3569763600000000,  0.4103461700000000,  0.8707825300000001 ]
  mass: 65.409000
- symbol: Zn # 59
  coordinates: [  0.1076405500000000,  0.3386194600000000,  0.3722016400000000 ]
  mass: 65.409000
- symbol: Zn # 60
  coordinates: [  0.0755140300000000,  0.1914135000000000,  0.8716137600000000 ]
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- symbol: Zn # 61
  coordinates: [  0.1076405500000000,  0.6613805400000000,  0.8722016400000000 ]
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- symbol: Zn # 62
  coordinates: [  0.0755140300000000,  0.8085865000000000,  0.3716137600000000 ]
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- symbol: Zn # 63
  coordinates: [  0.4172607800000000,  0.4084092300000000,  0.6207657900000000 ]
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- symbol: Zn # 64
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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.