m (12)¶

Date page updated: 2018-4-17
Space group type: C2/m (12) / -C 2y
Number of formula units (Z): 8
Phonon raw data: mp-28034-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-28034/
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:
- [    12.5182581400000004,     0.0000000000000000,     0.0340946800000000 ] # a
- [     0.0000000000000000,     7.1993994299999997,     0.0000000000000000 ] # b
- [    -4.3349241699999999,     0.0000000000000000,    13.7951744299999994 ] # c
points:
- symbol: P  # 1
  coordinates: [  0.7981723500000000,  0.2416484900000000,  0.3772937900000000 ]
  mass: 30.973762
- symbol: P  # 2
  coordinates: [  0.2018276500000000,  0.2416484900000000,  0.6227062100000000 ]
  mass: 30.973762
- symbol: P  # 3
  coordinates: [  0.2018276500000000,  0.7583515100000000,  0.6227062100000000 ]
  mass: 30.973762
- symbol: P  # 4
  coordinates: [  0.7981723500000000,  0.7583515100000000,  0.3772937900000000 ]
  mass: 30.973762
- symbol: P  # 5
  coordinates: [  0.7941859100000001,  0.2363626400000000,  0.2226335500000000 ]
  mass: 30.973762
- symbol: P  # 6
  coordinates: [  0.2058140900000000,  0.2363626400000000,  0.7773664500000000 ]
  mass: 30.973762
- symbol: P  # 7
  coordinates: [  0.2058140900000000,  0.7636373600000000,  0.7773664500000000 ]
  mass: 30.973762
- symbol: P  # 8
  coordinates: [  0.7941859100000001,  0.7636373600000000,  0.2226335500000000 ]
  mass: 30.973762
- symbol: P  # 9
  coordinates: [  0.7228697300000000,  0.5000000000000000,  0.4083044000000000 ]
  mass: 30.973762
- symbol: P  # 10
  coordinates: [  0.2771302700000000,  0.5000000000000000,  0.5916956000000000 ]
  mass: 30.973762
- symbol: P  # 11
  coordinates: [  0.1035873200000000,  0.0000000000000000,  0.7971620200000000 ]
  mass: 30.973762
- symbol: P  # 12
  coordinates: [  0.8964126800000000,  0.0000000000000000,  0.2028379800000000 ]
  mass: 30.973762
- symbol: P  # 13
  coordinates: [  0.8454285400000000,  0.5000000000000000,  0.0431794400000000 ]
  mass: 30.973762
- symbol: P  # 14
  coordinates: [  0.1545714600000000,  0.5000000000000000,  0.9568205600000000 ]
  mass: 30.973762
- symbol: P  # 15
  coordinates: [  0.9716101200000000,  0.5000000000000000,  0.6469361100000000 ]
  mass: 30.973762
- symbol: P  # 16
  coordinates: [  0.0283898800000000,  0.5000000000000000,  0.3530638900000000 ]
  mass: 30.973762
- symbol: P  # 17
  coordinates: [  0.5927135000000000,  0.7629943700000000,  0.0194728300000000 ]
  mass: 30.973762
- symbol: P  # 18
  coordinates: [  0.4072865000000000,  0.7629943700000000,  0.9805271700000000 ]
  mass: 30.973762
- symbol: P  # 19
  coordinates: [  0.4072865000000000,  0.2370056300000000,  0.9805271700000000 ]
  mass: 30.973762
- symbol: P  # 20
  coordinates: [  0.5927135000000000,  0.2370056300000000,  0.0194728300000000 ]
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- symbol: P  # 21
  coordinates: [  0.9816706700000000,  0.7473467900000000,  0.4210787900000000 ]
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- symbol: P  # 22
  coordinates: [  0.0183293300000000,  0.7473467900000000,  0.5789212100000000 ]
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- symbol: P  # 23
  coordinates: [  0.0183293300000000,  0.2526532100000000,  0.5789212100000000 ]
  mass: 30.973762
- symbol: P  # 24
  coordinates: [  0.9816706700000000,  0.2526532100000000,  0.4210787900000000 ]
  mass: 30.973762
- symbol: P  # 25
  coordinates: [  0.6163972100000000,  0.8415008800000000,  0.1720862000000000 ]
  mass: 30.973762
- symbol: P  # 26
  coordinates: [  0.3836027900000000,  0.8415008800000000,  0.8279138000000000 ]
  mass: 30.973762
- symbol: P  # 27
  coordinates: [  0.3836027900000000,  0.1584991200000000,  0.8279138000000000 ]
  mass: 30.973762
- symbol: P  # 28
  coordinates: [  0.6163972100000000,  0.1584991200000000,  0.1720862000000000 ]
  mass: 30.973762
- symbol: P  # 29
  coordinates: [  0.2981723500000000,  0.7416484900000000,  0.3772937900000000 ]
  mass: 30.973762
- symbol: P  # 30
  coordinates: [  0.7018276500000000,  0.7416484900000000,  0.6227062100000000 ]
  mass: 30.973762
- symbol: P  # 31
  coordinates: [  0.7018276500000000,  0.2583515100000000,  0.6227062100000000 ]
  mass: 30.973762
- symbol: P  # 32
  coordinates: [  0.2981723500000000,  0.2583515100000000,  0.3772937900000000 ]
  mass: 30.973762
- symbol: P  # 33
  coordinates: [  0.2941859100000000,  0.7363626400000000,  0.2226335500000000 ]
  mass: 30.973762
- symbol: P  # 34
  coordinates: [  0.7058140899999999,  0.7363626400000000,  0.7773664500000000 ]
  mass: 30.973762
- symbol: P  # 35
  coordinates: [  0.7058140899999999,  0.2636373600000000,  0.7773664500000000 ]
  mass: 30.973762
- symbol: P  # 36
  coordinates: [  0.2941859100000000,  0.2636373600000000,  0.2226335500000000 ]
  mass: 30.973762
- symbol: P  # 37
  coordinates: [  0.2228697300000000,  0.0000000000000000,  0.4083044000000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.7771302700000000,  0.0000000000000000,  0.5916956000000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.6035873200000000,  0.5000000000000000,  0.7971620200000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.3964126800000000,  0.5000000000000000,  0.2028379800000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.3454285400000000,  0.0000000000000000,  0.0431794400000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.6545714600000000,  0.0000000000000000,  0.9568205600000000 ]
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- symbol: P  # 43
  coordinates: [  0.4716101200000000,  0.0000000000000000,  0.6469361100000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.5283898800000000,  0.0000000000000000,  0.3530638900000000 ]
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- symbol: P  # 45
  coordinates: [  0.0927135000000000,  0.2629943700000000,  0.0194728300000000 ]
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- symbol: P  # 46
  coordinates: [  0.9072865000000000,  0.2629943700000000,  0.9805271700000000 ]
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- symbol: P  # 47
  coordinates: [  0.9072865000000000,  0.7370056300000000,  0.9805271700000000 ]
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- symbol: P  # 48
  coordinates: [  0.0927135000000000,  0.7370056300000000,  0.0194728300000000 ]
  mass: 30.973762
- symbol: P  # 49
  coordinates: [  0.4816706700000000,  0.2473467900000000,  0.4210787900000000 ]
  mass: 30.973762
- symbol: P  # 50
  coordinates: [  0.5183293300000000,  0.2473467900000000,  0.5789212100000000 ]
  mass: 30.973762
- symbol: P  # 51
  coordinates: [  0.5183293300000000,  0.7526532100000000,  0.5789212100000000 ]
  mass: 30.973762
- symbol: P  # 52
  coordinates: [  0.4816706700000000,  0.7526532100000000,  0.4210787900000000 ]
  mass: 30.973762
- symbol: P  # 53
  coordinates: [  0.1163972100000000,  0.3415008800000000,  0.1720862000000000 ]
  mass: 30.973762
- symbol: P  # 54
  coordinates: [  0.8836027900000000,  0.3415008800000000,  0.8279138000000000 ]
  mass: 30.973762
- symbol: P  # 55
  coordinates: [  0.8836027900000000,  0.6584991200000000,  0.8279138000000000 ]
  mass: 30.973762
- symbol: P  # 56
  coordinates: [  0.1163972100000000,  0.6584991200000000,  0.1720862000000000 ]
  mass: 30.973762
- symbol: Cu # 57
  coordinates: [  0.7175789000000000,  0.0000000000000000,  0.4259041200000000 ]
  mass: 63.546000
- symbol: Cu # 58
  coordinates: [  0.2824211000000000,  0.0000000000000000,  0.5740958800000000 ]
  mass: 63.546000
- symbol: Cu # 59
  coordinates: [  0.1155777200000000,  0.5000000000000000,  0.7944425000000001 ]
  mass: 63.546000
- symbol: Cu # 60
  coordinates: [  0.8844222800000000,  0.5000000000000000,  0.2055575000000000 ]
  mass: 63.546000
- symbol: Cu # 61
  coordinates: [  0.8440636400000000,  0.0000000000000000,  0.0329807700000000 ]
  mass: 63.546000
- symbol: Cu # 62
  coordinates: [  0.1559363600000000,  0.0000000000000000,  0.9670192300000000 ]
  mass: 63.546000
- symbol: Cu # 63
  coordinates: [  0.9662669900000000,  0.0000000000000000,  0.6469761600000000 ]
  mass: 63.546000
- symbol: Cu # 64
  coordinates: [  0.0337330100000000,  0.0000000000000000,  0.3530238400000000 ]
  mass: 63.546000
- symbol: Cu # 65
  coordinates: [  0.2175789000000000,  0.5000000000000000,  0.4259041200000000 ]
  mass: 63.546000
- symbol: Cu # 66
  coordinates: [  0.7824211000000000,  0.5000000000000000,  0.5740958800000000 ]
  mass: 63.546000
- symbol: Cu # 67
  coordinates: [  0.6155777200000000,  0.0000000000000000,  0.7944425000000001 ]
  mass: 63.546000
- symbol: Cu # 68
  coordinates: [  0.3844222800000000,  0.0000000000000000,  0.2055575000000000 ]
  mass: 63.546000
- symbol: Cu # 69
  coordinates: [  0.3440636400000000,  0.5000000000000000,  0.0329807700000000 ]
  mass: 63.546000
- symbol: Cu # 70
  coordinates: [  0.6559363600000000,  0.5000000000000000,  0.9670192300000000 ]
  mass: 63.546000
- symbol: Cu # 71
  coordinates: [  0.4662669900000000,  0.5000000000000000,  0.6469761600000000 ]
  mass: 63.546000
- symbol: Cu # 72
  coordinates: [  0.5337330100000000,  0.5000000000000000,  0.3530238400000000 ]
  mass: 63.546000
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.