Pbcn (60)¶

Date page updated: 2018-4-17
Space group type: Pbcn (60) / -P 2n 2ab
Number of formula units (Z): 4
Phonon raw data: mp-560934-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-560934/
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:
- [    10.4219641500000009,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.5245312000000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.5908359499999989 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.3333920500000000,  0.7643066700000000,  0.2959797700000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.1666079500000000,  0.7356933300000000,  0.7959797700000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.6666079499999999,  0.7643066700000000,  0.2040202300000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.8333920500000001,  0.7356933300000000,  0.7040202300000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.1666079500000000,  0.2643066700000000,  0.2959797700000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.8333920500000001,  0.2643066700000000,  0.2040202300000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.6666079499999999,  0.2356933300000000,  0.7040202300000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.3333920500000000,  0.2356933300000000,  0.7959797700000000 ]
  mass: 22.989769
- symbol: Zn # 9
  coordinates: [  0.6607100900000000,  0.6119913500000000,  0.4212582500000000 ]
  mass: 65.409000
- symbol: Zn # 10
  coordinates: [  0.1650402100000000,  0.4214971600000000,  0.9462629500000000 ]
  mass: 65.409000
- symbol: Zn # 11
  coordinates: [  0.3392899100000000,  0.6119913500000000,  0.0787417500000000 ]
  mass: 65.409000
- symbol: Zn # 12
  coordinates: [  0.3349597900000000,  0.0785028400000000,  0.4462629500000000 ]
  mass: 65.409000
- symbol: Zn # 13
  coordinates: [  0.6650402100000000,  0.0785028400000000,  0.0537370500000000 ]
  mass: 65.409000
- symbol: Zn # 14
  coordinates: [  0.5000000000000000,  0.1947851600000000,  0.2500000000000000 ]
  mass: 65.409000
- symbol: Zn # 15
  coordinates: [  0.6607100900000000,  0.3880086500000000,  0.9212582499999999 ]
  mass: 65.409000
- symbol: Zn # 16
  coordinates: [  0.8349597900000000,  0.4214971600000000,  0.5537370500000000 ]
  mass: 65.409000
- symbol: Zn # 17
  coordinates: [  0.8349597900000000,  0.5785028400000000,  0.0537370500000000 ]
  mass: 65.409000
- symbol: Zn # 18
  coordinates: [  0.0000000000000000,  0.3052148400000000,  0.7500000000000000 ]
  mass: 65.409000
- symbol: Zn # 19
  coordinates: [  0.0000000000000000,  0.6947851600000000,  0.2500000000000000 ]
  mass: 65.409000
- symbol: Zn # 20
  coordinates: [  0.1607100900000000,  0.8880086500000000,  0.5787417500000001 ]
  mass: 65.409000
- symbol: Zn # 21
  coordinates: [  0.6650402100000000,  0.9214971600000000,  0.5537370500000000 ]
  mass: 65.409000
- symbol: Zn # 22
  coordinates: [  0.3349597900000000,  0.9214971600000000,  0.9462629500000000 ]
  mass: 65.409000
- symbol: Zn # 23
  coordinates: [  0.1650402100000000,  0.5785028400000000,  0.4462629500000000 ]
  mass: 65.409000
- symbol: Zn # 24
  coordinates: [  0.5000000000000000,  0.8052148400000000,  0.7500000000000000 ]
  mass: 65.409000
- symbol: Zn # 25
  coordinates: [  0.8392899100000000,  0.1119913500000000,  0.4212582500000000 ]
  mass: 65.409000
- symbol: Zn # 26
  coordinates: [  0.3392899100000000,  0.3880086500000000,  0.5787417500000001 ]
  mass: 65.409000
- symbol: Zn # 27
  coordinates: [  0.8392899100000000,  0.8880086500000000,  0.9212582499999999 ]
  mass: 65.409000
- symbol: Zn # 28
  coordinates: [  0.1607100900000000,  0.1119913500000000,  0.0787417500000000 ]
  mass: 65.409000
- symbol: P  # 29
  coordinates: [  0.0938677600000000,  0.4453841900000000,  0.1330649300000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.9061322400000000,  0.5546158100000000,  0.8669350700000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.5938677600000000,  0.0546158100000000,  0.8669350700000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.0938677600000000,  0.5546158100000000,  0.6330649300000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.9061322400000000,  0.4453841900000000,  0.3669350700000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.5882000700000000,  0.5946277900000000,  0.6058269300000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.5938677600000000,  0.9453841900000000,  0.3669350700000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.0882000700000000,  0.0946277900000000,  0.8941730700000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.9117999300000000,  0.9053722100000000,  0.1058269300000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.4117999300000000,  0.5946277900000000,  0.8941730700000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.4061322400000000,  0.9453841900000000,  0.1330649300000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.5882000700000000,  0.4053722100000000,  0.1058269300000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.4061322400000000,  0.0546158100000000,  0.6330649300000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.4117999300000000,  0.4053722100000000,  0.3941730700000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.0882000700000000,  0.9053722100000000,  0.3941730700000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.9117999300000000,  0.0946277900000000,  0.6058269300000000 ]
  mass: 30.973762
- symbol: O  # 45
  coordinates: [  0.3320867400000000,  0.5582604100000000,  0.3944090900000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.8803766700000000,  0.8054509100000000,  0.1810167900000000 ]
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- symbol: O  # 47
  coordinates: [  0.3320867400000000,  0.4417395900000000,  0.8944090900000000 ]
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- symbol: O  # 48
  coordinates: [  0.3265041000000000,  0.0034345300000000,  0.0580655700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.6318448900000000,  0.2249018800000000,  0.8439707000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.1196233300000000,  0.8054509100000000,  0.3189832100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.0553737900000000,  0.0653613200000000,  0.6006704700000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.9495114800000000,  0.5546207900000000,  0.6126831000000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.1318448900000000,  0.2750981200000000,  0.1560293000000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.4446262100000000,  0.4346386800000000,  0.1006704700000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.6734959000000000,  0.0034345300000000,  0.4419344300000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.6734959000000000,  0.9965654700000000,  0.9419344300000000 ]
  mass: 15.999400
- symbol: O  # 57
  coordinates: [  0.0504885200000000,  0.5546207900000000,  0.8873169000000000 ]
  mass: 15.999400
- symbol: O  # 58
  coordinates: [  0.0504885200000000,  0.4453792100000000,  0.3873169000000000 ]
  mass: 15.999400
- symbol: O  # 59
  coordinates: [  0.8265041000000000,  0.4965654700000000,  0.9419344300000000 ]
  mass: 15.999400
- symbol: O  # 60
  coordinates: [  0.1343113900000000,  0.8019940500000000,  0.4684607100000000 ]
  mass: 15.999400
- symbol: O  # 61
  coordinates: [  0.9495114800000000,  0.4453792100000000,  0.1126831000000000 ]
  mass: 15.999400
- symbol: O  # 62
  coordinates: [  0.0553737900000000,  0.9346386800000001,  0.1006704700000000 ]
  mass: 15.999400
- symbol: O  # 63
  coordinates: [  0.8721760600000000,  0.5520359500000001,  0.2958031500000000 ]
  mass: 15.999400
- symbol: O  # 64
  coordinates: [  0.5553737900000000,  0.4346386800000000,  0.3993295300000000 ]
  mass: 15.999400
- symbol: O  # 65
  coordinates: [  0.8681551100000000,  0.7249018800000000,  0.8439707000000000 ]
  mass: 15.999400
- symbol: O  # 66
  coordinates: [  0.6343113900000000,  0.3019940500000000,  0.0315392900000000 ]
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- symbol: O  # 67
  coordinates: [  0.1734959000000000,  0.4965654700000000,  0.5580655700000000 ]
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- symbol: O  # 68
  coordinates: [  0.5504885200000000,  0.9453792100000000,  0.1126831000000000 ]
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- symbol: O  # 69
  coordinates: [  0.5504885200000000,  0.0546207900000000,  0.6126831000000000 ]
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- symbol: O  # 70
  coordinates: [  0.1679132600000000,  0.9417395900000000,  0.8944090900000000 ]
  mass: 15.999400
- symbol: O  # 71
  coordinates: [  0.6278239400000000,  0.9479640499999999,  0.7958031500000000 ]
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- symbol: O  # 72
  coordinates: [  0.3265041000000000,  0.9965654700000000,  0.5580655700000000 ]
  mass: 15.999400
- symbol: O  # 73
  coordinates: [  0.3803766700000000,  0.3054509100000000,  0.3189832100000000 ]
  mass: 15.999400
- symbol: O  # 74
  coordinates: [  0.3656886100000000,  0.3019940500000000,  0.4684607100000000 ]
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- symbol: O  # 75
  coordinates: [  0.3721760600000000,  0.0520359500000000,  0.2041968500000000 ]
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- symbol: O  # 76
  coordinates: [  0.6196233300000000,  0.6945490900000000,  0.6810167900000000 ]
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- symbol: O  # 77
  coordinates: [  0.6679132600000000,  0.4417395900000000,  0.6055909100000000 ]
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- symbol: O  # 78
  coordinates: [  0.8656886100000000,  0.8019940500000000,  0.0315392900000000 ]
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- symbol: O  # 79
  coordinates: [  0.8721760600000000,  0.4479640500000000,  0.7958031500000000 ]
  mass: 15.999400
- symbol: O  # 80
  coordinates: [  0.6278239400000000,  0.0520359500000000,  0.2958031500000000 ]
  mass: 15.999400
- symbol: O  # 81
  coordinates: [  0.6343113900000000,  0.6980059500000000,  0.5315392900000000 ]
  mass: 15.999400
- symbol: O  # 82
  coordinates: [  0.1343113900000000,  0.1980059500000000,  0.9684607100000000 ]
  mass: 15.999400
- symbol: O  # 83
  coordinates: [  0.4446262100000000,  0.5653613199999999,  0.6006704700000000 ]
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- symbol: O  # 84
  coordinates: [  0.1318448900000000,  0.7249018800000000,  0.6560293000000000 ]
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- symbol: O  # 85
  coordinates: [  0.9446262100000000,  0.9346386800000001,  0.3993295300000000 ]
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- symbol: O  # 86
  coordinates: [  0.8656886100000000,  0.1980059500000000,  0.5315392900000000 ]
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  coordinates: [  0.8320867400000000,  0.0582604100000000,  0.1055909100000000 ]
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  coordinates: [  0.3721760600000000,  0.9479640499999999,  0.7041968500000000 ]
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- symbol: O  # 89
  coordinates: [  0.5553737900000000,  0.5653613199999999,  0.8993295300000000 ]
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- symbol: O  # 90
  coordinates: [  0.3656886100000000,  0.6980059500000000,  0.9684607100000000 ]
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- symbol: O  # 91
  coordinates: [  0.1734959000000000,  0.5034345300000000,  0.0580655700000000 ]
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- symbol: O  # 92
  coordinates: [  0.4495114800000000,  0.0546207900000000,  0.8873169000000000 ]
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- symbol: O  # 93
  coordinates: [  0.6318448900000000,  0.7750981200000000,  0.3439707000000000 ]
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- symbol: O  # 94
  coordinates: [  0.1679132600000000,  0.0582604100000000,  0.3944090900000000 ]
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- symbol: O  # 95
  coordinates: [  0.3681551100000000,  0.2249018800000000,  0.6560293000000000 ]
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- symbol: O  # 96
  coordinates: [  0.4495114800000000,  0.9453792100000000,  0.3873169000000000 ]
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  coordinates: [  0.6679132600000000,  0.5582604100000000,  0.1055909100000000 ]
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- symbol: O  # 98
  coordinates: [  0.3803766700000000,  0.6945490900000000,  0.8189832100000000 ]
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- symbol: O  # 99
  coordinates: [  0.1196233300000000,  0.1945490900000000,  0.8189832100000000 ]
  mass: 15.999400
- symbol: O  # 100
  coordinates: [  0.8320867400000000,  0.9417395900000000,  0.6055909100000000 ]
  mass: 15.999400
- symbol: O  # 101
  coordinates: [  0.3681551100000000,  0.7750981200000000,  0.1560293000000000 ]
  mass: 15.999400
- symbol: O  # 102
  coordinates: [  0.8265041000000000,  0.5034345300000000,  0.4419344300000000 ]
  mass: 15.999400
- symbol: O  # 103
  coordinates: [  0.8803766700000000,  0.1945490900000000,  0.6810167900000000 ]
  mass: 15.999400
- symbol: O  # 104
  coordinates: [  0.1278239400000000,  0.4479640500000000,  0.7041968500000000 ]
  mass: 15.999400
- symbol: O  # 105
  coordinates: [  0.6196233300000000,  0.3054509100000000,  0.1810167900000000 ]
  mass: 15.999400
- symbol: O  # 106
  coordinates: [  0.1278239400000000,  0.5520359500000001,  0.2041968500000000 ]
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- symbol: O  # 107
  coordinates: [  0.9446262100000000,  0.0653613200000000,  0.8993295300000000 ]
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- symbol: O  # 108
  coordinates: [  0.8681551100000000,  0.2750981200000000,  0.3439707000000000 ]
  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
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88
- 89
- 90
- 91
- 92
- 93
- 94
- 95
- 96
- 97
- 98
- 99
- 100
- 101
- 102
- 103
- 104
- 105
- 106
- 107
- 108
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.