Cm (8)¶

Date page updated: 2018-4-17
Space group type: Cm (8) / C -2y
Number of formula units (Z): 2
Phonon raw data: mp-28456-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-28456/

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:
- [    12.4523308400000001,     0.0000000000000000,     0.0025260900000000 ] # a
- [     0.0000000000000000,     7.1237895599999996,     0.0000000000000000 ] # b
- [    -4.1126586800000000,     0.0000000000000000,    12.2949582199999998 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.7251016900000000,  0.5000000000000000,  0.2525187300000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.9895155500000000,  0.2462227800000000,  0.8143692900000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.9895155500000000,  0.7537772200000000,  0.8143692900000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.7005145100000000,  0.2749876200000000,  0.4068389100000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.7005145100000000,  0.7250123800000000,  0.4068389100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.8444500200000000,  0.5000000000000000,  0.6349541100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.9242256900000000,  0.5000000000000000,  0.4111220200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.6235695400000000,  0.0000000000000000,  0.9411543700000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.6231055300000000,  0.5000000000000000,  0.5261357400000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.9586889000000000,  0.0000000000000000,  0.9901999500000001 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.9085487799999999,  0.7852208200000000,  0.5333616500000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.9085487799999999,  0.2147791800000000,  0.5333616500000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.5858870700000000,  0.2329301300000000,  0.1148934200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.5858870700000000,  0.7670698700000000,  0.1148934200000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.2251016900000000,  0.0000000000000000,  0.2525187300000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4895155500000000,  0.7462227800000000,  0.8143692900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.4895155500000000,  0.2537772200000000,  0.8143692900000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.2005145100000000,  0.7749876200000000,  0.4068389100000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.2005145100000000,  0.2250123800000000,  0.4068389100000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.3444500200000000,  0.0000000000000000,  0.6349541100000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.4242256900000000,  0.0000000000000000,  0.4111220200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1235695400000000,  0.5000000000000000,  0.9411543700000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1231055300000000,  0.0000000000000000,  0.5261357400000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.4586889000000000,  0.5000000000000000,  0.9901999500000001 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4085487800000000,  0.2852208200000000,  0.5333616500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.4085487800000000,  0.7147791800000000,  0.5333616500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0858870700000000,  0.7329301300000000,  0.1148934200000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0858870700000000,  0.2670698700000000,  0.1148934200000000 ]
  mass: 15.999400
- symbol: Sn # 29
  coordinates: [  0.9091087799999999,  0.7622256500000000,  0.0885203900000000 ]
  mass: 118.710000
- symbol: Sn # 30
  coordinates: [  0.8360113800000000,  0.7411902400000000,  0.3467490000000000 ]
  mass: 118.710000
- symbol: Sn # 31
  coordinates: [  0.8360113800000000,  0.2588097600000000,  0.3467490000000000 ]
  mass: 118.710000
- symbol: Sn # 32
  coordinates: [  0.5148043900000000,  0.5000000000000000,  0.6202735500000000 ]
  mass: 118.710000
- symbol: Sn # 33
  coordinates: [  0.6694587100000000,  0.2399678100000000,  0.8380804400000000 ]
  mass: 118.710000
- symbol: Sn # 34
  coordinates: [  0.6694587100000000,  0.7600321900000000,  0.8380804400000000 ]
  mass: 118.710000
- symbol: Sn # 35
  coordinates: [  0.6508601700000000,  0.5000000000000000,  0.0802139200000000 ]
  mass: 118.710000
- symbol: Sn # 36
  coordinates: [  0.9409577800000000,  0.5000000000000000,  0.8700507400000000 ]
  mass: 118.710000
- symbol: Sn # 37
  coordinates: [  0.5952719100000000,  0.5000000000000000,  0.3410053000000000 ]
  mass: 118.710000
- symbol: Sn # 38
  coordinates: [  0.7464198100000000,  0.2571673500000000,  0.5750227100000000 ]
  mass: 118.710000
- symbol: Sn # 39
  coordinates: [  0.7464198100000000,  0.7428326500000000,  0.5750227100000000 ]
  mass: 118.710000
- symbol: Sn # 40
  coordinates: [  0.9869112799999999,  0.5000000000000000,  0.5802562900000000 ]
  mass: 118.710000
- symbol: Sn # 41
  coordinates: [  0.9023159500000000,  0.0000000000000000,  0.8218373800000000 ]
  mass: 118.710000
- symbol: Sn # 42
  coordinates: [  0.9091087799999999,  0.2377743500000000,  0.0885203900000000 ]
  mass: 118.710000
- symbol: Sn # 43
  coordinates: [  0.6794068200000000,  0.0000000000000000,  0.1105426500000000 ]
  mass: 118.710000
- symbol: Sn # 44
  coordinates: [  0.4091087800000000,  0.2622256500000000,  0.0885203900000000 ]
  mass: 118.710000
- symbol: Sn # 45
  coordinates: [  0.3360113800000000,  0.2411902400000000,  0.3467490000000000 ]
  mass: 118.710000
- symbol: Sn # 46
  coordinates: [  0.3360113800000000,  0.7588097600000000,  0.3467490000000000 ]
  mass: 118.710000
- symbol: Sn # 47
  coordinates: [  0.0148043900000000,  0.0000000000000000,  0.6202735500000000 ]
  mass: 118.710000
- symbol: Sn # 48
  coordinates: [  0.1694587100000000,  0.7399678100000000,  0.8380804400000000 ]
  mass: 118.710000
- symbol: Sn # 49
  coordinates: [  0.1694587100000000,  0.2600321900000000,  0.8380804400000000 ]
  mass: 118.710000
- symbol: Sn # 50
  coordinates: [  0.1508601700000000,  0.0000000000000000,  0.0802139200000000 ]
  mass: 118.710000
- symbol: Sn # 51
  coordinates: [  0.4409577800000000,  0.0000000000000000,  0.8700507400000000 ]
  mass: 118.710000
- symbol: Sn # 52
  coordinates: [  0.0952719100000000,  0.0000000000000000,  0.3410053000000000 ]
  mass: 118.710000
- symbol: Sn # 53
  coordinates: [  0.2464198100000000,  0.7571673500000000,  0.5750227100000000 ]
  mass: 118.710000
- symbol: Sn # 54
  coordinates: [  0.2464198100000000,  0.2428326500000000,  0.5750227100000000 ]
  mass: 118.710000
- symbol: Sn # 55
  coordinates: [  0.4869112800000000,  0.0000000000000000,  0.5802562900000000 ]
  mass: 118.710000
- symbol: Sn # 56
  coordinates: [  0.4023159500000000,  0.5000000000000000,  0.8218373800000000 ]
  mass: 118.710000
- symbol: Sn # 57
  coordinates: [  0.4091087800000000,  0.7377743500000000,  0.0885203900000000 ]
  mass: 118.710000
- symbol: Sn # 58
  coordinates: [  0.1794068200000000,  0.5000000000000000,  0.1105426500000000 ]
  mass: 118.710000
- symbol: Os # 59
  coordinates: [  0.7887958600000000,  0.5000000000000000,  0.9649265299999999 ]
  mass: 190.230000
- symbol: Os # 60
  coordinates: [  0.8844586700000000,  0.0000000000000000,  0.2313051300000000 ]
  mass: 190.230000
- symbol: Os # 61
  coordinates: [  0.6974364900000000,  0.0000000000000000,  0.6943020400000000 ]
  mass: 190.230000
- symbol: Os # 62
  coordinates: [  0.2887958600000000,  0.0000000000000000,  0.9649265299999999 ]
  mass: 190.230000
- symbol: Os # 63
  coordinates: [  0.3844586700000000,  0.5000000000000000,  0.2313051300000000 ]
  mass: 190.230000
- symbol: Os # 64
  coordinates: [  0.1974364900000000,  0.5000000000000000,  0.6943020400000000 ]
  mass: 190.230000
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

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.