Pbcn (60)¶

Date page updated: 2018-4-17
Space group type: Pbcn (60) / -P 2n 2ab
Number of formula units (Z): 8
Phonon raw data: mp-11165-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-11165/
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:
- [     5.2177724300000001,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.7297778099999999,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    11.6829780400000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.2348145600000000,  0.8910013700000000,  0.5420690300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.2101405900000000,  0.7817727600000000,  0.3681459800000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.7898594100000000,  0.7817727600000000,  0.1318540200000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.2898594100000000,  0.7182272400000000,  0.8681459800000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.2898594100000000,  0.2817727600000000,  0.3681459800000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.7898594100000000,  0.2182272400000000,  0.6318540200000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.2101405900000000,  0.2182272400000000,  0.8681459800000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.7101405900000000,  0.2817727600000000,  0.1318540200000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0863873500000000,  0.6019025400000000,  0.6075263500000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5863873500000000,  0.8980974600000000,  0.3924736500000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.4136126500000000,  0.8980974600000000,  0.1075263500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9136126500000000,  0.6019025400000000,  0.8924736500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.9136126500000000,  0.3980974600000000,  0.3924736500000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.4136126500000000,  0.1019025400000000,  0.6075263500000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5863873500000000,  0.1019025400000000,  0.8924736500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.0863873500000000,  0.3980974600000000,  0.1075263500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.7348145600000000,  0.6089986300000000,  0.4579309700000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.7101405900000000,  0.7182272400000000,  0.6318540200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.7651854400000000,  0.8910013700000000,  0.9579309700000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.6467338800000000,  0.4641342900000000,  0.1527537500000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.2651854400000000,  0.3910013700000000,  0.5420690300000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.7651854400000000,  0.1089986300000000,  0.4579309700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.2348145600000000,  0.1089986300000000,  0.0420690300000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.7348145600000000,  0.3910013700000000,  0.9579309700000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6467338800000000,  0.5358657100000001,  0.6527537500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.1467338800000000,  0.9641342899999999,  0.3472462500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.8532661200000000,  0.9641342899999999,  0.1527537500000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.3532661200000000,  0.5358657100000001,  0.8472462500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3532661200000000,  0.4641342900000000,  0.3472462500000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8532661200000000,  0.0358657100000000,  0.6527537500000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.1467338800000000,  0.0358657100000000,  0.8472462500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2651854400000000,  0.6089986300000000,  0.0420690300000000 ]
  mass: 15.999400
- symbol: F  # 33
  coordinates: [  0.5000000000000000,  0.3767735400000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 34
  coordinates: [  0.0000000000000000,  0.1232264600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 35
  coordinates: [  0.5000000000000000,  0.6232264600000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 36
  coordinates: [  0.0000000000000000,  0.8767735400000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 37
  coordinates: [  0.0000000000000000,  0.4105019100000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: F  # 38
  coordinates: [  0.5000000000000000,  0.0894980900000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 39
  coordinates: [  0.0000000000000000,  0.5894980900000000,  0.2500000000000000 ]
  mass: 18.998403
- symbol: F  # 40
  coordinates: [  0.5000000000000000,  0.9105019100000000,  0.7500000000000000 ]
  mass: 18.998403
- symbol: Na # 41
  coordinates: [  0.7606704900000000,  0.7460705200000000,  0.3287032500000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.2606704900000000,  0.2460705200000000,  0.1712967500000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.7393295100000000,  0.2460705200000000,  0.3287032500000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.2393295100000000,  0.2539294800000000,  0.6712967500000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.2393295100000000,  0.7460705200000000,  0.1712967500000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.7393295100000000,  0.7539294800000000,  0.8287032500000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.2606704900000000,  0.7539294800000000,  0.6712967500000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.7606704900000000,  0.2539294800000000,  0.8287032500000000 ]
  mass: 22.989769
- symbol: Na # 49
  coordinates: [  0.7433901000000001,  0.6229268900000000,  0.0807547200000000 ]
  mass: 22.989769
- symbol: Na # 50
  coordinates: [  0.2433901000000000,  0.8770731100000000,  0.9192452800000001 ]
  mass: 22.989769
- symbol: Na # 51
  coordinates: [  0.7566098999999999,  0.8770731100000000,  0.5807547199999999 ]
  mass: 22.989769
- symbol: Na # 52
  coordinates: [  0.7433901000000001,  0.3770731100000000,  0.5807547199999999 ]
  mass: 22.989769
- symbol: Na # 53
  coordinates: [  0.2566099000000000,  0.3770731100000000,  0.9192452800000001 ]
  mass: 22.989769
- symbol: Na # 54
  coordinates: [  0.7566098999999999,  0.1229268900000000,  0.0807547200000000 ]
  mass: 22.989769
- symbol: Na # 55
  coordinates: [  0.2433901000000000,  0.1229268900000000,  0.4192452800000000 ]
  mass: 22.989769
- symbol: Na # 56
  coordinates: [  0.2566099000000000,  0.6229268900000000,  0.4192452800000000 ]
  mass: 22.989769
- symbol: Mg # 57
  coordinates: [  0.7214843800000000,  0.5132487999999999,  0.3235255300000000 ]
  mass: 24.305000
- symbol: Mg # 58
  coordinates: [  0.2214843800000000,  0.9867512000000001,  0.6764744700000000 ]
  mass: 24.305000
- symbol: Mg # 59
  coordinates: [  0.7785156200000000,  0.9867512000000001,  0.8235255300000000 ]
  mass: 24.305000
- symbol: Mg # 60
  coordinates: [  0.2785156200000000,  0.5132487999999999,  0.1764744700000000 ]
  mass: 24.305000
- symbol: Mg # 61
  coordinates: [  0.2785156200000000,  0.4867512000000000,  0.6764744700000000 ]
  mass: 24.305000
- symbol: Mg # 62
  coordinates: [  0.7785156200000000,  0.0132488000000000,  0.3235255300000000 ]
  mass: 24.305000
- symbol: Mg # 63
  coordinates: [  0.2214843800000000,  0.0132488000000000,  0.1764744700000000 ]
  mass: 24.305000
- symbol: Mg # 64
  coordinates: [  0.7214843800000000,  0.4867512000000000,  0.8235255300000000 ]
  mass: 24.305000
- symbol: P  # 65
  coordinates: [  0.7927905100000000,  0.3821669000000000,  0.0877032700000000 ]
  mass: 30.973762
- symbol: P  # 66
  coordinates: [  0.2927905100000000,  0.1178331000000000,  0.9122967300000000 ]
  mass: 30.973762
- symbol: P  # 67
  coordinates: [  0.7072094900000000,  0.1178331000000000,  0.5877032700000000 ]
  mass: 30.973762
- symbol: P  # 68
  coordinates: [  0.2072094900000000,  0.3821669000000000,  0.4122967300000000 ]
  mass: 30.973762
- symbol: P  # 69
  coordinates: [  0.2072094900000000,  0.6178331000000000,  0.9122967300000000 ]
  mass: 30.973762
- symbol: P  # 70
  coordinates: [  0.7072094900000000,  0.8821669000000000,  0.0877032700000000 ]
  mass: 30.973762
- symbol: P  # 71
  coordinates: [  0.2927905100000000,  0.8821669000000000,  0.4122967300000000 ]
  mass: 30.973762
- symbol: P  # 72
  coordinates: [  0.7927905100000000,  0.6178331000000000,  0.5877032700000000 ]
  mass: 30.973762
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
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.