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-218-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-218/
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:
- [    10.8647944899999995,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.8647944899999995,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.8647944899999995 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.1289068400000000,  0.4000311600000000,  0.8594381700000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.3594381700000000,  0.6289068400000000,  0.9000311600000001 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9000311600000001,  0.3594381700000000,  0.6289068400000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.1405618300000000,  0.3710931600000000,  0.4000311600000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.5999688399999999,  0.3594381700000000,  0.3710931600000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3594381700000000,  0.3710931600000000,  0.5999688399999999 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.0999688400000000,  0.1405618300000000,  0.6289068400000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.4000311600000000,  0.1405618300000000,  0.3710931600000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.1405618300000000,  0.6289068400000000,  0.0999688400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.1289068400000000,  0.5999688399999999,  0.6405618300000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.3710931600000000,  0.4000311600000000,  0.1405618300000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.3710931600000000,  0.5999688399999999,  0.3594381700000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8710931600000000,  0.5999688399999999,  0.1405618300000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.6405618300000000,  0.3710931600000000,  0.0999688400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.0999688400000000,  0.6405618300000000,  0.3710931600000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.8594381700000000,  0.6289068400000000,  0.5999688399999999 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4000311600000000,  0.6405618300000000,  0.6289068400000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.6405618300000000,  0.6289068400000000,  0.4000311600000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.9000311600000001,  0.8594381700000000,  0.3710931600000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.5999688399999999,  0.8594381700000000,  0.6289068400000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8594381700000000,  0.3710931600000000,  0.9000311600000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.8710931600000000,  0.4000311600000000,  0.3594381700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.6289068400000000,  0.5999688399999999,  0.8594381700000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.6289068400000000,  0.4000311600000000,  0.6405618300000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.6289068400000000,  0.9000311600000001,  0.3594381700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8594381700000000,  0.1289068400000000,  0.4000311600000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.4000311600000000,  0.8594381700000000,  0.1289068400000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6405618300000000,  0.8710931600000000,  0.9000311600000001 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.0999688400000000,  0.8594381700000000,  0.8710931600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.8594381700000000,  0.8710931600000000,  0.0999688400000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.5999688399999999,  0.6405618300000000,  0.1289068400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.9000311600000001,  0.6405618300000000,  0.8710931600000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.6405618300000000,  0.1289068400000000,  0.5999688399999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6289068400000000,  0.0999688400000000,  0.1405618300000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.8710931600000000,  0.9000311600000001,  0.6405618300000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.8710931600000000,  0.0999688400000000,  0.8594381700000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.3710931600000000,  0.0999688400000000,  0.6405618300000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.1405618300000000,  0.8710931600000000,  0.5999688399999999 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.5999688399999999,  0.1405618300000000,  0.8710931600000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.3594381700000000,  0.1289068400000000,  0.0999688400000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.9000311600000001,  0.1405618300000000,  0.1289068400000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.1405618300000000,  0.1289068400000000,  0.9000311600000001 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4000311600000000,  0.3594381700000000,  0.8710931600000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0999688400000000,  0.3594381700000000,  0.1289068400000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.3594381700000000,  0.8710931600000000,  0.4000311600000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.3710931600000000,  0.9000311600000001,  0.8594381700000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1289068400000000,  0.0999688400000000,  0.3594381700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.1289068400000000,  0.9000311600000001,  0.1405618300000000 ]
  mass: 15.999400
- symbol: Sm # 49
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 51
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 52
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 53
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.2815271100000000 ]
  mass: 150.360000
- symbol: Sm # 54
  coordinates: [  0.7815271100000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 150.360000
- symbol: Sm # 55
  coordinates: [  0.7500000000000000,  0.7815271100000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 56
  coordinates: [  0.2184728900000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 150.360000
- symbol: Sm # 57
  coordinates: [  0.2500000000000000,  0.7184728900000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 58
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.2184728900000000 ]
  mass: 150.360000
- symbol: Sm # 59
  coordinates: [  0.0000000000000000,  0.7500000000000000,  0.7184728900000000 ]
  mass: 150.360000
- symbol: Sm # 60
  coordinates: [  0.2184728900000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 61
  coordinates: [  0.2500000000000000,  0.2184728900000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 62
  coordinates: [  0.7815271100000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 63
  coordinates: [  0.7500000000000000,  0.2815271100000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 64
  coordinates: [  0.0000000000000000,  0.2500000000000000,  0.7815271100000000 ]
  mass: 150.360000
- symbol: Sm # 65
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 150.360000
- symbol: Sm # 66
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 67
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 68
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 69
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.7815271100000000 ]
  mass: 150.360000
- symbol: Sm # 70
  coordinates: [  0.2815271100000000,  0.0000000000000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 71
  coordinates: [  0.2500000000000000,  0.2815271100000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 72
  coordinates: [  0.7184728900000000,  0.5000000000000000,  0.2500000000000000 ]
  mass: 150.360000
- symbol: Sm # 73
  coordinates: [  0.7500000000000000,  0.2184728900000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 74
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.7184728900000000 ]
  mass: 150.360000
- symbol: Sm # 75
  coordinates: [  0.5000000000000000,  0.2500000000000000,  0.2184728900000000 ]
  mass: 150.360000
- symbol: Sm # 76
  coordinates: [  0.7184728900000000,  0.0000000000000000,  0.7500000000000000 ]
  mass: 150.360000
- symbol: Sm # 77
  coordinates: [  0.7500000000000000,  0.7184728900000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 78
  coordinates: [  0.2815271100000000,  0.5000000000000000,  0.7500000000000000 ]
  mass: 150.360000
- symbol: Sm # 79
  coordinates: [  0.2500000000000000,  0.7815271100000000,  0.0000000000000000 ]
  mass: 150.360000
- symbol: Sm # 80
  coordinates: [  0.5000000000000000,  0.7500000000000000,  0.2815271100000000 ]
  mass: 150.360000
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.