m (176)¶

Date page updated: 2018-4-17
Space group type: P6_3/m (176) / -P 6c
Number of formula units (Z): 2
Phonon raw data: mp-23660-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-23660/
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:
- [    10.4806115700000007,     0.0000000400000000,     0.0000000000000000 ] # a
- [    -5.2403057999999998,     9.0764758600000004,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    21.1598825300000009 ] # c
points:
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  mass: 12.010700
- symbol: C  # 2
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.0697483000000000 ]
  mass: 12.010700
- symbol: C  # 3
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  mass: 12.010700
- symbol: C  # 4
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  mass: 12.010700
- symbol: O  # 5
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  mass: 15.999400
- symbol: O  # 6
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- symbol: O  # 7
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- symbol: O  # 8
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- symbol: O  # 9
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- symbol: O  # 10
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- symbol: O  # 11
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- symbol: O  # 12
  coordinates: [  0.5956638600000000,  0.4050731000000000,  0.9300773700000000 ]
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- symbol: O  # 13
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- symbol: O  # 14
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- symbol: O  # 15
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- symbol: O  # 16
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- symbol: O  # 17
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- symbol: O  # 18
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- symbol: O  # 19
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- symbol: O  # 20
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- symbol: O  # 21
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- symbol: O  # 22
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- symbol: O  # 23
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- symbol: O  # 24
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- symbol: O  # 25
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- symbol: O  # 26
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- symbol: O  # 27
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- symbol: O  # 28
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- symbol: O  # 29
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- symbol: O  # 30
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- symbol: O  # 32
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- symbol: O  # 33
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- symbol: O  # 34
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- symbol: O  # 35
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- symbol: O  # 37
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- symbol: O  # 38
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- symbol: O  # 39
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- symbol: O  # 40
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- symbol: O  # 41
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- symbol: O  # 42
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- symbol: O  # 43
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- symbol: O  # 44
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- symbol: O  # 46
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- symbol: O  # 48
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- symbol: O  # 49
  coordinates: [  0.7214692800000000,  0.6094320200000000,  0.1439558300000000 ]
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- symbol: O  # 50
  coordinates: [  0.2785307200000000,  0.3905679800000000,  0.6439558300000000 ]
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- symbol: O  # 51
  coordinates: [  0.6094320200000000,  0.8879627400000000,  0.6439558300000000 ]
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- symbol: O  # 52
  coordinates: [  0.8879627400000000,  0.2785307200000000,  0.1439558300000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.8442040000000000,  0.0394729100000000,  0.3937192000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.8047311000000000,  0.8442040000000000,  0.8937192000000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.0394729100000000,  0.1952689000000000,  0.8937192000000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.9605270900000000,  0.8047311000000000,  0.3937192000000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.1952689000000000,  0.1557960000000000,  0.3937192000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.1557960000000000,  0.9605270900000000,  0.8937192000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.1557960000000000,  0.9605270900000000,  0.6062808000000000 ]
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- symbol: O  # 60
  coordinates: [  0.1952689000000000,  0.1557960000000000,  0.1062808000000000 ]
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- symbol: O  # 61
  coordinates: [  0.9605270900000000,  0.8047311000000000,  0.1062808000000000 ]
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- symbol: O  # 62
  coordinates: [  0.0394729100000000,  0.1952689000000000,  0.6062808000000000 ]
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- symbol: O  # 63
  coordinates: [  0.8047311000000000,  0.8442040000000000,  0.6062808000000000 ]
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- symbol: O  # 64
  coordinates: [  0.8442040000000000,  0.0394729100000000,  0.1062808000000000 ]
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- symbol: O  # 65
  coordinates: [  0.6733278600000000,  0.1248173400000000,  0.4193506700000000 ]
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- symbol: O  # 66
  coordinates: [  0.5485105400000000,  0.6733278600000000,  0.9193506700000000 ]
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- symbol: O  # 67
  coordinates: [  0.1248173400000000,  0.4514894600000000,  0.9193506700000000 ]
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- symbol: O  # 68
  coordinates: [  0.8751826600000000,  0.5485105400000000,  0.4193506700000000 ]
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- symbol: O  # 69
  coordinates: [  0.4514894600000000,  0.3266721400000000,  0.4193506700000000 ]
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- symbol: O  # 70
  coordinates: [  0.3266721400000000,  0.8751826600000000,  0.9193506700000000 ]
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- symbol: O  # 71
  coordinates: [  0.3266721400000000,  0.8751826600000000,  0.5806493300000000 ]
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- symbol: O  # 72
  coordinates: [  0.4514894600000000,  0.3266721400000000,  0.0806493300000000 ]
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- symbol: O  # 73
  coordinates: [  0.8751826600000000,  0.5485105400000000,  0.0806493300000000 ]
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- symbol: O  # 74
  coordinates: [  0.1248173400000000,  0.4514894600000000,  0.5806493300000000 ]
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- symbol: O  # 75
  coordinates: [  0.5485105400000000,  0.6733278600000000,  0.5806493300000000 ]
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- symbol: O  # 76
  coordinates: [  0.6733278600000000,  0.1248173400000000,  0.0806493300000000 ]
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- symbol: O  # 77
  coordinates: [  0.9202896100000000,  0.2429311000000000,  0.4668554000000000 ]
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- symbol: O  # 78
  coordinates: [  0.6773585100000000,  0.9202896100000000,  0.9668554000000000 ]
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- symbol: O  # 79
  coordinates: [  0.2429311000000000,  0.3226414900000000,  0.9668554000000000 ]
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- symbol: O  # 80
  coordinates: [  0.7570689000000000,  0.6773585100000000,  0.4668554000000000 ]
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- symbol: O  # 81
  coordinates: [  0.3226414900000000,  0.0797103900000000,  0.4668554000000000 ]
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- symbol: O  # 82
  coordinates: [  0.0797103900000000,  0.7570689000000000,  0.9668554000000000 ]
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- symbol: O  # 83
  coordinates: [  0.0797103900000000,  0.7570689000000000,  0.5331446000000000 ]
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- symbol: O  # 84
  coordinates: [  0.3226414900000000,  0.0797103900000000,  0.0331446000000000 ]
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- symbol: O  # 85
  coordinates: [  0.7570689000000000,  0.6773585100000000,  0.0331446000000000 ]
  mass: 15.999400
- symbol: O  # 86
  coordinates: [  0.2429311000000000,  0.3226414900000000,  0.5331446000000000 ]
  mass: 15.999400
- symbol: O  # 87
  coordinates: [  0.6773585100000000,  0.9202896100000000,  0.5331446000000000 ]
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- symbol: O  # 88
  coordinates: [  0.9202896100000000,  0.2429311000000000,  0.0331446000000000 ]
  mass: 15.999400
- symbol: Na # 89
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 90
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
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- symbol: Na # 91
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: Na # 92
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
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- symbol: Na # 93
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
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- symbol: Na # 94
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
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- symbol: Na # 95
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.3756486100000000 ]
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- symbol: Na # 96
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.8756486100000000 ]
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- symbol: Na # 97
  coordinates: [  0.3333333300000000,  0.6666666700000000,  0.6243513900000000 ]
  mass: 22.989769
- symbol: Na # 98
  coordinates: [  0.6666666700000000,  0.3333333300000000,  0.1243513900000000 ]
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- symbol: Na # 99
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- symbol: Na # 100
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8259523500000000 ]
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- symbol: Na # 101
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6740476500000000 ]
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- symbol: Na # 102
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1740476500000000 ]
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- symbol: Na # 103
  coordinates: [  0.8532635000000000,  0.2045817500000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 104
  coordinates: [  0.6486817499999999,  0.8532635000000000,  0.7500000000000000 ]
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- symbol: Na # 105
  coordinates: [  0.2045817500000000,  0.3513182500000000,  0.7500000000000000 ]
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- symbol: Na # 106
  coordinates: [  0.7954182500000000,  0.6486817499999999,  0.2500000000000000 ]
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- symbol: Na # 107
  coordinates: [  0.3513182500000000,  0.1467365000000000,  0.2500000000000000 ]
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- symbol: Na # 108
  coordinates: [  0.1467365000000000,  0.7954182500000000,  0.7500000000000000 ]
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- symbol: Na # 109
  coordinates: [  0.6389600700000000,  0.8159151900000000,  0.4252526100000000 ]
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- symbol: Na # 110
  coordinates: [  0.8230448700000000,  0.6389600700000000,  0.9252526100000000 ]
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- symbol: Na # 111
  coordinates: [  0.8159151900000000,  0.1769551300000000,  0.9252526100000000 ]
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- symbol: Na # 112
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- symbol: Na # 113
  coordinates: [  0.1769551300000000,  0.3610399300000000,  0.4252526100000000 ]
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- symbol: Na # 114
  coordinates: [  0.3610399300000000,  0.1840848100000000,  0.9252526100000000 ]
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- symbol: Na # 115
  coordinates: [  0.3610399300000000,  0.1840848100000000,  0.5747473900000000 ]
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- symbol: Na # 116
  coordinates: [  0.1769551300000000,  0.3610399300000000,  0.0747473900000000 ]
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- symbol: Na # 117
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- symbol: Na # 121
  coordinates: [  0.9469028200000000,  0.4664331300000000,  0.6608349200000000 ]
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- symbol: Na # 122
  coordinates: [  0.4804696800000000,  0.9469028200000000,  0.1608349200000000 ]
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- symbol: Na # 123
  coordinates: [  0.4664331300000000,  0.5195303200000000,  0.1608349200000000 ]
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- symbol: Na # 124
  coordinates: [  0.5335668700000000,  0.4804696800000000,  0.6608349200000000 ]
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- symbol: Na # 125
  coordinates: [  0.5195303200000000,  0.0530971800000000,  0.6608349200000000 ]
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- symbol: Na # 126
  coordinates: [  0.0530971800000000,  0.5335668700000000,  0.1608349200000000 ]
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  coordinates: [  0.0530971800000000,  0.5335668700000000,  0.3391650800000000 ]
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- symbol: Na # 128
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- symbol: Na # 132
  coordinates: [  0.9469028200000000,  0.4664331300000000,  0.8391650800000000 ]
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- symbol: Cl # 151
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- symbol: K  # 154
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  mass: 39.098300
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
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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.