P-43n (218)¶

Date page updated: 2018-4-17
Space group type: P-43n (218) / P -4n 2 3
Number of formula units (Z): 8
Phonon raw data: mp-30230-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-30230/
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:
- [    13.4604439399999993,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.4604439399999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    13.4604439399999993 ] # c
points:
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  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.6529581400000000,  0.0993841900000000,  0.3882266200000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.9006158100000000,  0.6117733800000000,  0.6529581400000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.0993841900000000,  0.6117733800000000,  0.3470418600000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.6117733800000000,  0.6529581400000000,  0.9006158100000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.3882266200000000,  0.3470418600000000,  0.9006158100000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.8470418600000000,  0.8882266200000000,  0.4006158100000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.8470418600000000,  0.1117733800000000,  0.5993841900000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.1529581400000000,  0.8882266200000000,  0.5993841900000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.1117733800000000,  0.5993841900000000,  0.8470418600000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.5993841900000000,  0.1529581400000000,  0.8882266200000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.5993841900000000,  0.8470418600000000,  0.1117733800000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.8882266200000000,  0.4006158100000000,  0.8470418600000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.4006158100000000,  0.8470418600000000,  0.8882266200000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.8882266200000000,  0.5993841900000000,  0.1529581400000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.1117733800000000,  0.4006158100000000,  0.1529581400000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.4006158100000000,  0.1529581400000000,  0.1117733800000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3882266200000000,  0.6529581400000000,  0.0993841900000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.6117733800000000,  0.3470418600000000,  0.0993841900000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.9006158100000000,  0.3882266200000000,  0.3470418600000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.0993841900000000,  0.3882266200000000,  0.6529581400000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.3470418600000000,  0.0993841900000000,  0.6117733800000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.3470418600000000,  0.9006158100000000,  0.3882266200000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.1529581400000000,  0.1117733800000000,  0.4006158100000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.8972866700000000,  0.8972866700000000,  0.8972866700000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.6027133300000000,  0.3972866700000000,  0.6027133300000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.3972866700000000,  0.6027133300000000,  0.6027133300000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.6027133300000000,  0.6027133300000000,  0.3972866700000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8972866700000000,  0.1027133300000000,  0.1027133300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1027133300000000,  0.1027133300000000,  0.8972866700000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.1027133300000000,  0.8972866700000000,  0.1027133300000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.3972866700000000,  0.3972866700000000,  0.3972866700000000 ]
  mass: 32.065000
- symbol: Rb # 33
  coordinates: [  0.9151579200000000,  0.8630143100000000,  0.6521944600000000 ]
  mass: 85.467800
- symbol: Rb # 34
  coordinates: [  0.9151579200000000,  0.1369856900000000,  0.3478055400000000 ]
  mass: 85.467800
- symbol: Rb # 35
  coordinates: [  0.8630143100000000,  0.6521944600000000,  0.9151579200000000 ]
  mass: 85.467800
- symbol: Rb # 36
  coordinates: [  0.1369856900000000,  0.6521944600000000,  0.0848420800000000 ]
  mass: 85.467800
- symbol: Rb # 37
  coordinates: [  0.6521944600000000,  0.9151579200000000,  0.8630143100000000 ]
  mass: 85.467800
- symbol: Rb # 38
  coordinates: [  0.3478055400000000,  0.0848420800000000,  0.8630143100000000 ]
  mass: 85.467800
- symbol: Rb # 39
  coordinates: [  0.5848420800000000,  0.8478055400000000,  0.3630143100000000 ]
  mass: 85.467800
- symbol: Rb # 40
  coordinates: [  0.5848420800000000,  0.1521944600000000,  0.6369856900000000 ]
  mass: 85.467800
- symbol: Rb # 41
  coordinates: [  0.4151579200000000,  0.8478055400000000,  0.6369856900000000 ]
  mass: 85.467800
- symbol: Rb # 42
  coordinates: [  0.1521944600000000,  0.6369856900000000,  0.5848420800000000 ]
  mass: 85.467800
- symbol: Rb # 43
  coordinates: [  0.6369856900000000,  0.4151579200000000,  0.8478055400000000 ]
  mass: 85.467800
- symbol: Rb # 44
  coordinates: [  0.6369856900000000,  0.5848420800000000,  0.1521944600000000 ]
  mass: 85.467800
- symbol: Rb # 45
  coordinates: [  0.8478055400000000,  0.3630143100000000,  0.5848420800000000 ]
  mass: 85.467800
- symbol: Rb # 46
  coordinates: [  0.3630143100000000,  0.5848420800000000,  0.8478055400000000 ]
  mass: 85.467800
- symbol: Rb # 47
  coordinates: [  0.8478055400000000,  0.6369856900000000,  0.4151579200000000 ]
  mass: 85.467800
- symbol: Rb # 48
  coordinates: [  0.1521944600000000,  0.3630143100000000,  0.4151579200000000 ]
  mass: 85.467800
- symbol: Rb # 49
  coordinates: [  0.3630143100000000,  0.4151579200000000,  0.1521944600000000 ]
  mass: 85.467800
- symbol: Rb # 50
  coordinates: [  0.3478055400000000,  0.9151579200000000,  0.1369856900000000 ]
  mass: 85.467800
- symbol: Rb # 51
  coordinates: [  0.6521944600000000,  0.0848420800000000,  0.1369856900000000 ]
  mass: 85.467800
- symbol: Rb # 52
  coordinates: [  0.8630143100000000,  0.3478055400000000,  0.0848420800000000 ]
  mass: 85.467800
- symbol: Rb # 53
  coordinates: [  0.1369856900000000,  0.3478055400000000,  0.9151579200000000 ]
  mass: 85.467800
- symbol: Rb # 54
  coordinates: [  0.0848420800000000,  0.1369856900000000,  0.6521944600000000 ]
  mass: 85.467800
- symbol: Rb # 55
  coordinates: [  0.0848420800000000,  0.8630143100000000,  0.3478055400000000 ]
  mass: 85.467800
- symbol: Rb # 56
  coordinates: [  0.4151579200000000,  0.1521944600000000,  0.3630143100000000 ]
  mass: 85.467800
- symbol: Rb # 57
  coordinates: [  0.1534148000000000,  0.1534148000000000,  0.1534148000000000 ]
  mass: 85.467800
- symbol: Rb # 58
  coordinates: [  0.3465852000000000,  0.6534148000000000,  0.3465852000000000 ]
  mass: 85.467800
- symbol: Rb # 59
  coordinates: [  0.6534148000000000,  0.3465852000000000,  0.3465852000000000 ]
  mass: 85.467800
- symbol: Rb # 60
  coordinates: [  0.3465852000000000,  0.3465852000000000,  0.6534148000000000 ]
  mass: 85.467800
- symbol: Rb # 61
  coordinates: [  0.1534148000000000,  0.8465852000000000,  0.8465852000000000 ]
  mass: 85.467800
- symbol: Rb # 62
  coordinates: [  0.8465852000000000,  0.8465852000000000,  0.1534148000000000 ]
  mass: 85.467800
- symbol: Rb # 63
  coordinates: [  0.8465852000000000,  0.1534148000000000,  0.8465852000000000 ]
  mass: 85.467800
- symbol: Rb # 64
  coordinates: [  0.6534148000000000,  0.6534148000000000,  0.6534148000000000 ]
  mass: 85.467800
- symbol: Sn # 65
  coordinates: [  0.7500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 66
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 67
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.0000000000000000 ]
  mass: 118.710000
- symbol: Sn # 68
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 118.710000
- symbol: Sn # 69
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 118.710000
- symbol: Sn # 70
  coordinates: [  0.2500000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 71
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 118.710000
- symbol: Sn # 72
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 118.710000
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.