m (12)¶

Date page updated: 2018-4-17
Space group type: C2/m (12) / -C 2y
Number of formula units (Z): 4
Phonon raw data: mp-504646-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-504646/
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:
- [    32.8652149300000005,     0.0000000000000000,     0.0084347800000000 ] # a
- [     0.0000000000000000,     3.8695375900000002,     0.0000000000000000 ] # b
- [    -0.1403018300000000,     0.0000000000000000,    14.2179345700000006 ] # c
points:
- symbol: Bi # 1
  coordinates: [  0.3683934900000000,  0.5000000000000000,  0.5177614100000000 ]
  mass: 208.980400
- symbol: Bi # 2
  coordinates: [  0.1316065100000000,  0.0000000000000000,  0.4822385900000000 ]
  mass: 208.980400
- symbol: Bi # 3
  coordinates: [  0.1811723700000000,  0.5000000000000000,  0.2300028200000000 ]
  mass: 208.980400
- symbol: Bi # 4
  coordinates: [  0.3188276300000000,  0.0000000000000000,  0.7699971799999999 ]
  mass: 208.980400
- symbol: Bi # 5
  coordinates: [  0.4461931300000000,  0.0000000000000000,  0.2847564000000000 ]
  mass: 208.980400
- symbol: Bi # 6
  coordinates: [  0.0538068700000000,  0.5000000000000000,  0.7152436000000000 ]
  mass: 208.980400
- symbol: Bi # 7
  coordinates: [  0.8683934900000000,  0.0000000000000000,  0.5177614100000000 ]
  mass: 208.980400
- symbol: Bi # 8
  coordinates: [  0.6316065100000000,  0.5000000000000000,  0.4822385900000000 ]
  mass: 208.980400
- symbol: Bi # 9
  coordinates: [  0.6811723700000000,  0.0000000000000000,  0.2300028200000000 ]
  mass: 208.980400
- symbol: Bi # 10
  coordinates: [  0.8188276300000000,  0.5000000000000000,  0.7699971799999999 ]
  mass: 208.980400
- symbol: Bi # 11
  coordinates: [  0.9461931300000000,  0.5000000000000000,  0.2847564000000000 ]
  mass: 208.980400
- symbol: Bi # 12
  coordinates: [  0.5538068700000000,  0.0000000000000000,  0.7152436000000000 ]
  mass: 208.980400
- symbol: In # 13
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 14
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 15
  coordinates: [  0.2830098800000000,  0.5000000000000000,  0.0845397800000000 ]
  mass: 114.818000
- symbol: In # 16
  coordinates: [  0.2169901200000000,  0.0000000000000000,  0.9154602200000000 ]
  mass: 114.818000
- symbol: In # 17
  coordinates: [  0.0981778700000000,  0.5000000000000000,  0.9954146100000000 ]
  mass: 114.818000
- symbol: In # 18
  coordinates: [  0.4018221300000000,  0.0000000000000000,  0.0045853900000000 ]
  mass: 114.818000
- symbol: In # 19
  coordinates: [  0.3253712000000000,  0.0000000000000000,  0.2854320200000000 ]
  mass: 114.818000
- symbol: In # 20
  coordinates: [  0.1746288000000000,  0.5000000000000000,  0.7145679800000000 ]
  mass: 114.818000
- symbol: In # 21
  coordinates: [  0.0711593000000000,  0.0000000000000000,  0.2227128400000000 ]
  mass: 114.818000
- symbol: In # 22
  coordinates: [  0.4288407000000000,  0.5000000000000000,  0.7772871600000000 ]
  mass: 114.818000
- symbol: In # 23
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 114.818000
- symbol: In # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 114.818000
- symbol: In # 25
  coordinates: [  0.7830098800000000,  0.0000000000000000,  0.0845397800000000 ]
  mass: 114.818000
- symbol: In # 26
  coordinates: [  0.7169901200000000,  0.5000000000000000,  0.9154602200000000 ]
  mass: 114.818000
- symbol: In # 27
  coordinates: [  0.5981778700000000,  0.0000000000000000,  0.9954146100000000 ]
  mass: 114.818000
- symbol: In # 28
  coordinates: [  0.9018221300000000,  0.5000000000000000,  0.0045853900000000 ]
  mass: 114.818000
- symbol: In # 29
  coordinates: [  0.8253712000000000,  0.5000000000000000,  0.2854320200000000 ]
  mass: 114.818000
- symbol: In # 30
  coordinates: [  0.6746288000000000,  0.0000000000000000,  0.7145679800000000 ]
  mass: 114.818000
- symbol: In # 31
  coordinates: [  0.5711593000000000,  0.5000000000000000,  0.2227128400000000 ]
  mass: 114.818000
- symbol: In # 32
  coordinates: [  0.9288407000000000,  0.0000000000000000,  0.7772871600000000 ]
  mass: 114.818000
- symbol: S  # 33
  coordinates: [  0.0054465600000000,  0.0000000000000000,  0.3172752100000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.4945534400000000,  0.5000000000000000,  0.6827247900000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4374167400000000,  0.5000000000000000,  0.1021715300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.0625832600000000,  0.0000000000000000,  0.8978284700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3849161400000000,  0.5000000000000000,  0.3182806700000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1150838600000000,  0.0000000000000000,  0.6817193300000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.2757726200000000,  0.5000000000000000,  0.2648798800000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.2242273800000000,  0.0000000000000000,  0.7351201200000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.1044304100000000,  0.5000000000000000,  0.3142712900000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.3955695900000000,  0.0000000000000000,  0.6857287100000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.0340990100000000,  0.5000000000000000,  0.1059404000000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.4659009900000000,  0.0000000000000000,  0.8940596000000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.4461814600000000,  0.0000000000000000,  0.4727842500000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0538185400000000,  0.5000000000000000,  0.5272157500000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.3375802800000000,  0.0000000000000000,  0.1047244300000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.1624197200000000,  0.5000000000000000,  0.8952755700000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.1944962500000000,  0.0000000000000000,  0.3526161900000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.3055037500000000,  0.5000000000000000,  0.6473838100000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.1268455300000000,  0.0000000000000000,  0.1035274400000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.3731544700000000,  0.5000000000000000,  0.8964725600000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.2272116200000000,  0.0000000000000000,  0.0913784700000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.2727883800000000,  0.5000000000000000,  0.9086215300000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.3186478800000000,  0.0000000000000000,  0.4637876400000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.1813521200000000,  0.5000000000000000,  0.5362123600000001 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.5054465600000000,  0.5000000000000000,  0.3172752100000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.9945534400000000,  0.0000000000000000,  0.6827247900000000 ]
  mass: 32.065000
- symbol: S  # 59
  coordinates: [  0.9374167400000000,  0.0000000000000000,  0.1021715300000000 ]
  mass: 32.065000
- symbol: S  # 60
  coordinates: [  0.5625832600000000,  0.5000000000000000,  0.8978284700000000 ]
  mass: 32.065000
- symbol: S  # 61
  coordinates: [  0.8849161400000000,  0.0000000000000000,  0.3182806700000000 ]
  mass: 32.065000
- symbol: S  # 62
  coordinates: [  0.6150838600000000,  0.5000000000000000,  0.6817193300000000 ]
  mass: 32.065000
- symbol: S  # 63
  coordinates: [  0.7757726200000000,  0.0000000000000000,  0.2648798800000000 ]
  mass: 32.065000
- symbol: S  # 64
  coordinates: [  0.7242273800000000,  0.5000000000000000,  0.7351201200000000 ]
  mass: 32.065000
- symbol: S  # 65
  coordinates: [  0.6044304100000000,  0.0000000000000000,  0.3142712900000000 ]
  mass: 32.065000
- symbol: S  # 66
  coordinates: [  0.8955695900000000,  0.5000000000000000,  0.6857287100000000 ]
  mass: 32.065000
- symbol: S  # 67
  coordinates: [  0.5340990100000000,  0.0000000000000000,  0.1059404000000000 ]
  mass: 32.065000
- symbol: S  # 68
  coordinates: [  0.9659009900000000,  0.5000000000000000,  0.8940596000000000 ]
  mass: 32.065000
- symbol: S  # 69
  coordinates: [  0.9461814600000000,  0.5000000000000000,  0.4727842500000000 ]
  mass: 32.065000
- symbol: S  # 70
  coordinates: [  0.5538185400000000,  0.0000000000000000,  0.5272157500000000 ]
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- symbol: S  # 71
  coordinates: [  0.8375802800000000,  0.5000000000000000,  0.1047244300000000 ]
  mass: 32.065000
- symbol: S  # 72
  coordinates: [  0.6624197200000000,  0.0000000000000000,  0.8952755700000000 ]
  mass: 32.065000
- symbol: S  # 73
  coordinates: [  0.6944962500000000,  0.5000000000000000,  0.3526161900000000 ]
  mass: 32.065000
- symbol: S  # 74
  coordinates: [  0.8055037500000000,  0.0000000000000000,  0.6473838100000000 ]
  mass: 32.065000
- symbol: S  # 75
  coordinates: [  0.6268455300000000,  0.5000000000000000,  0.1035274400000000 ]
  mass: 32.065000
- symbol: S  # 76
  coordinates: [  0.8731544700000000,  0.0000000000000000,  0.8964725600000000 ]
  mass: 32.065000
- symbol: S  # 77
  coordinates: [  0.7272116199999999,  0.5000000000000000,  0.0913784700000000 ]
  mass: 32.065000
- symbol: S  # 78
  coordinates: [  0.7727883800000001,  0.0000000000000000,  0.9086215300000000 ]
  mass: 32.065000
- symbol: S  # 79
  coordinates: [  0.8186478800000000,  0.5000000000000000,  0.4637876400000000 ]
  mass: 32.065000
- symbol: S  # 80
  coordinates: [  0.6813521200000000,  0.0000000000000000,  0.5362123600000001 ]
  mass: 32.065000
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
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.