Pn-3 (201)¶

Date page updated: 2018-4-17
Space group type: Pn-3 (201) / P 2 2 3 -1n
Number of formula units (Z): 4
Phonon raw data: mp-27779-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-27779/
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:
- [    12.7509858000000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.7509858000000005,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.7509858000000005 ] # c
points:
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  mass: 35.453000
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- symbol: Cl # 3
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- symbol: Cl # 4
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  mass: 35.453000
- symbol: Cl # 5
  coordinates: [  0.1139400600000000,  0.1139400600000000,  0.1139400600000000 ]
  mass: 35.453000
- symbol: Cl # 6
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  mass: 35.453000
- symbol: Cl # 7
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- symbol: Cl # 8
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- symbol: Cl # 9
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- symbol: Cl # 10
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- symbol: Cl # 11
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  mass: 35.453000
- symbol: Cl # 12
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  mass: 35.453000
- symbol: Cl # 13
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  mass: 35.453000
- symbol: Cl # 14
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  mass: 35.453000
- symbol: Cl # 15
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  mass: 35.453000
- symbol: Cl # 16
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- symbol: Cl # 17
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- symbol: Cl # 19
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  mass: 35.453000
- symbol: Cl # 22
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- symbol: Cl # 23
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- symbol: Cl # 24
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- symbol: Cl # 25
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- symbol: Cl # 26
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  mass: 35.453000
- symbol: Cl # 27
  coordinates: [  0.6756922000000000,  0.8743558400000000,  0.4341802800000000 ]
  mass: 35.453000
- symbol: Cl # 28
  coordinates: [  0.6756922000000000,  0.1256441600000000,  0.5658197200000000 ]
  mass: 35.453000
- symbol: Cl # 29
  coordinates: [  0.4341802800000000,  0.6756922000000000,  0.8743558400000000 ]
  mass: 35.453000
- symbol: Cl # 30
  coordinates: [  0.1256441600000000,  0.5658197200000000,  0.6756922000000000 ]
  mass: 35.453000
- symbol: Cl # 31
  coordinates: [  0.8743558400000000,  0.4341802800000000,  0.6756922000000000 ]
  mass: 35.453000
- symbol: Cl # 32
  coordinates: [  0.8743558400000000,  0.5658197200000000,  0.3243078000000000 ]
  mass: 35.453000
- symbol: Cl # 33
  coordinates: [  0.5682233900000000,  0.1841645700000000,  0.3320387600000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.3320387600000000,  0.5682233900000000,  0.1841645700000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.1841645700000000,  0.3320387600000000,  0.5682233900000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.8158354300000000,  0.6679612400000000,  0.5682233900000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.3320387600000000,  0.4317766100000000,  0.8158354300000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.8158354300000000,  0.3320387600000000,  0.4317766100000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.6679612400000000,  0.4317766100000000,  0.1841645700000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.6679612400000000,  0.5682233900000000,  0.8158354300000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.1841645700000000,  0.6679612400000000,  0.4317766100000000 ]
  mass: 35.453000
- symbol: Cl # 42
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  mass: 35.453000
- symbol: Cl # 43
  coordinates: [  0.4317766100000000,  0.1841645700000000,  0.6679612400000000 ]
  mass: 35.453000
- symbol: Cl # 44
  coordinates: [  0.4317766100000000,  0.8158354300000000,  0.3320387600000000 ]
  mass: 35.453000
- symbol: Cl # 45
  coordinates: [  0.9317766100000000,  0.3158354300000000,  0.1679612400000000 ]
  mass: 35.453000
- symbol: Cl # 46
  coordinates: [  0.1679612400000000,  0.9317766100000000,  0.3158354300000000 ]
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- symbol: Cl # 47
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- symbol: Cl # 48
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- symbol: Cl # 49
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- symbol: Cl # 50
  coordinates: [  0.6841645700000000,  0.1679612400000000,  0.0682233900000000 ]
  mass: 35.453000
- symbol: Cl # 51
  coordinates: [  0.8320387600000000,  0.0682233900000000,  0.3158354300000000 ]
  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.8320387600000000,  0.9317766100000000,  0.6841645700000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.3158354300000000,  0.8320387600000000,  0.0682233900000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.9317766100000000,  0.6841645700000000,  0.8320387600000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.0682233900000000,  0.3158354300000000,  0.8320387600000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.0682233900000000,  0.6841645700000000,  0.1679612400000000 ]
  mass: 35.453000
- symbol: Mo # 57
  coordinates: [  0.3878510900000000,  0.2241207900000000,  0.2821971200000000 ]
  mass: 95.940000
- symbol: Mo # 58
  coordinates: [  0.2821971200000000,  0.3878510900000000,  0.2241207900000000 ]
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- symbol: Mo # 59
  coordinates: [  0.2241207900000000,  0.2821971200000000,  0.3878510900000000 ]
  mass: 95.940000
- symbol: Mo # 60
  coordinates: [  0.7758792100000000,  0.7178028800000000,  0.3878510900000000 ]
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- symbol: Mo # 61
  coordinates: [  0.2821971200000000,  0.6121489100000000,  0.7758792100000000 ]
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- symbol: Mo # 62
  coordinates: [  0.7758792100000000,  0.2821971200000000,  0.6121489100000000 ]
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- symbol: Mo # 63
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  coordinates: [  0.3878510900000000,  0.7758792100000000,  0.7178028800000000 ]
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- symbol: Mo # 67
  coordinates: [  0.6121489100000000,  0.2241207900000000,  0.7178028800000000 ]
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- symbol: Mo # 68
  coordinates: [  0.6121489100000000,  0.7758792100000000,  0.2821971200000000 ]
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- symbol: Mo # 72
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- symbol: Mo # 73
  coordinates: [  0.2178028800000000,  0.8878510900000000,  0.7241207900000000 ]
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  coordinates: [  0.7241207900000000,  0.2178028800000000,  0.8878510900000000 ]
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- symbol: Mo # 75
  coordinates: [  0.7821971200000000,  0.8878510900000000,  0.2758792100000000 ]
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- symbol: Mo # 76
  coordinates: [  0.7821971200000000,  0.1121489100000000,  0.7241207900000000 ]
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- symbol: Mo # 77
  coordinates: [  0.2758792100000000,  0.7821971200000000,  0.8878510900000000 ]
  mass: 95.940000
- symbol: Mo # 78
  coordinates: [  0.1121489100000000,  0.7241207900000000,  0.7821971200000000 ]
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- symbol: Mo # 79
  coordinates: [  0.8878510900000000,  0.2758792100000000,  0.7821971200000000 ]
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- symbol: Mo # 80
  coordinates: [  0.8878510900000000,  0.7241207900000000,  0.2178028800000000 ]
  mass: 95.940000
- symbol: Hg # 81
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  mass: 200.590000
- symbol: Hg # 82
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 200.590000
- symbol: Hg # 83
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 200.590000
- symbol: Hg # 84
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 200.590000
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
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.