Ia-3 (206)¶

Date page updated: 2018-4-17
Space group type: Ia-3 (206) / -I 2b 2c 3
Number of formula units (Z): 16
Phonon raw data: mp-18529-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-18529/
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:
- [    12.3718531899999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.3718531899999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.3718531899999995 ] # c
points:
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  mass: 32.065000
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- symbol: S  # 3
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- symbol: S  # 4
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  mass: 32.065000
- symbol: S  # 5
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- symbol: S  # 6
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- symbol: S  # 9
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- symbol: S  # 10
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- symbol: S  # 11
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  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.1057606300000000,  0.6616142100000000,  0.3833592300000000 ]
  mass: 32.065000
- symbol: S  # 13
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  mass: 32.065000
- symbol: S  # 14
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- symbol: S  # 15
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- symbol: S  # 16
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- symbol: S  # 17
  coordinates: [  0.3942393700000000,  0.8383857900000000,  0.1166407700000000 ]
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- symbol: S  # 18
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  coordinates: [  0.6166407699999999,  0.8942393700000000,  0.3383857900000000 ]
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  coordinates: [  0.8383857900000000,  0.8833592300000001,  0.1057606300000000 ]
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- symbol: S  # 23
  coordinates: [  0.8833592300000001,  0.8942393700000000,  0.6616142100000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.8833592300000001,  0.1057606300000000,  0.8383857900000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.3942393700000000,  0.3383857900000000,  0.8833592300000001 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.1057606300000000,  0.3383857900000000,  0.1166407700000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8942393700000000,  0.1616142100000000,  0.1166407700000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.8383857900000000,  0.3833592300000000,  0.8942393700000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.1166407700000000,  0.8942393700000000,  0.1616142100000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.1166407700000000,  0.1057606300000000,  0.3383857900000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.1616142100000000,  0.1166407700000000,  0.8942393700000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.3833592300000000,  0.1057606300000000,  0.6616142100000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.6616142100000000,  0.3833592300000000,  0.1057606300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.3833592300000000,  0.8942393700000000,  0.8383857900000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.3383857900000000,  0.1166407700000000,  0.1057606300000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.6057606300000000,  0.1616142100000000,  0.8833592300000001 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.1057606300000000,  0.1616142100000000,  0.6166407699999999 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.3942393700000000,  0.1616142100000000,  0.3833592300000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.6057606300000000,  0.3383857900000000,  0.3833592300000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.6616142100000000,  0.1166407700000000,  0.6057606300000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.8942393700000000,  0.3383857900000000,  0.6166407699999999 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.1616142100000000,  0.3833592300000000,  0.3942393700000000 ]
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- symbol: S  # 43
  coordinates: [  0.1166407700000000,  0.6057606300000000,  0.6616142100000000 ]
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- symbol: S  # 44
  coordinates: [  0.8383857900000000,  0.1166407700000000,  0.3942393700000000 ]
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- symbol: S  # 45
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  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.3383857900000000,  0.3833592300000000,  0.6057606300000000 ]
  mass: 32.065000
- symbol: S  # 47
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- symbol: S  # 48
  coordinates: [  0.3833592300000000,  0.6057606300000000,  0.3383857900000000 ]
  mass: 32.065000
- symbol: Tm # 49
  coordinates: [  0.9503378200000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 168.934210
- symbol: Tm # 50
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.4503378200000000 ]
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- symbol: Tm # 51
  coordinates: [  0.7500000000000000,  0.5496621800000000,  0.0000000000000000 ]
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- symbol: Tm # 52
  coordinates: [  0.7500000000000000,  0.4503378200000000,  0.5000000000000000 ]
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- symbol: Tm # 53
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- symbol: Tm # 54
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- symbol: Tm # 55
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- symbol: Tm # 56
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- symbol: Tm # 57
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- symbol: Tm # 58
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- symbol: Tm # 61
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  coordinates: [  0.2500000000000000,  0.4503378200000000,  0.0000000000000000 ]
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  coordinates: [  0.2500000000000000,  0.5496621800000000,  0.5000000000000000 ]
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- symbol: Tm # 80
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  mass: 168.934210
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.