Cmc2_1 (36)¶

Date page updated: 2018-4-17
Space group type: Cmc2_1 (36) / C 2c -2
Number of formula units (Z): 4
Phonon raw data: mp-583454-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-583454/

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:
- [    24.9730352800000013,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     5.5852806199999998,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.6022832999999999 ] # c
points:
- symbol: Nb # 1
  coordinates: [  0.4147318000000000,  0.2516274800000000,  0.2287818300000000 ]
  mass: 92.906380
- symbol: Nb # 2
  coordinates: [  0.0852682000000000,  0.7516274800000000,  0.2287818300000000 ]
  mass: 92.906380
- symbol: Nb # 3
  coordinates: [  0.4147318000000000,  0.7483725200000000,  0.7287818300000000 ]
  mass: 92.906380
- symbol: Nb # 4
  coordinates: [  0.0852682000000000,  0.2483725200000000,  0.7287818300000000 ]
  mass: 92.906380
- symbol: Nb # 5
  coordinates: [  0.9147318000000000,  0.7516274800000000,  0.2287818300000000 ]
  mass: 92.906380
- symbol: Nb # 6
  coordinates: [  0.5852682000000000,  0.2516274800000000,  0.2287818300000000 ]
  mass: 92.906380
- symbol: Nb # 7
  coordinates: [  0.9147318000000000,  0.2483725200000000,  0.7287818300000000 ]
  mass: 92.906380
- symbol: Nb # 8
  coordinates: [  0.5852682000000000,  0.7483725200000000,  0.7287818300000000 ]
  mass: 92.906380
- symbol: Bi # 9
  coordinates: [  0.2003967000000000,  0.2817609200000000,  0.3043958100000000 ]
  mass: 208.980400
- symbol: Bi # 10
  coordinates: [  0.2003967000000000,  0.7182390800000000,  0.8043958100000000 ]
  mass: 208.980400
- symbol: Bi # 11
  coordinates: [  0.2996033000000000,  0.2182390800000000,  0.8043958100000000 ]
  mass: 208.980400
- symbol: Bi # 12
  coordinates: [  0.2996033000000000,  0.7817609200000000,  0.3043958100000000 ]
  mass: 208.980400
- symbol: Bi # 13
  coordinates: [  0.7003967000000000,  0.7817609200000000,  0.3043958100000000 ]
  mass: 208.980400
- symbol: Bi # 14
  coordinates: [  0.7003967000000000,  0.2182390800000000,  0.8043958100000000 ]
  mass: 208.980400
- symbol: Bi # 15
  coordinates: [  0.7996033000000000,  0.7182390800000000,  0.8043958100000000 ]
  mass: 208.980400
- symbol: Bi # 16
  coordinates: [  0.7996033000000000,  0.2817609200000000,  0.3043958100000000 ]
  mass: 208.980400
- symbol: Pb # 17
  coordinates: [  0.0000000000000000,  0.7518125900000000,  0.7494702900000000 ]
  mass: 207.200000
- symbol: Pb # 18
  coordinates: [  0.5000000000000000,  0.7481874100000000,  0.2494702900000000 ]
  mass: 207.200000
- symbol: Pb # 19
  coordinates: [  0.5000000000000000,  0.2518125900000000,  0.7494702900000000 ]
  mass: 207.200000
- symbol: Pb # 20
  coordinates: [  0.0000000000000000,  0.2481874100000000,  0.2494702900000000 ]
  mass: 207.200000
- symbol: O  # 21
  coordinates: [  0.3412833200000000,  0.1760596300000000,  0.1968896100000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.0692090000000000,  0.5228326700000000,  0.4748388900000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0885584800000000,  0.9644222400000000,  0.9215315500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.1587166800000000,  0.3239403700000000,  0.6968896100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.2478824700000000,  0.0130664700000000,  0.5226527700000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.5000000000000000,  0.6983272600000000,  0.6883488700000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.3412833200000000,  0.8239403700000000,  0.6968896100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0885584800000000,  0.0355777600000000,  0.4215315500000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.4307910000000000,  0.0228326700000000,  0.4748388900000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.2521175300000000,  0.4869335300000000,  0.0226527700000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.4114415200000000,  0.4644222400000000,  0.9215315500000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.2478824700000000,  0.9869335299999999,  0.0226527700000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.1587166800000000,  0.6760596300000000,  0.1968896100000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.2521175300000000,  0.5130664700000001,  0.5226527700000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.4114415200000000,  0.5355777600000000,  0.4215315500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.4307910000000000,  0.9771673300000000,  0.9748388900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.0000000000000000,  0.8016727400000000,  0.1883488700000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.0692090000000000,  0.4771673300000000,  0.9748388900000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8412833199999999,  0.6760596300000000,  0.1968896100000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.5692090000000000,  0.0228326700000000,  0.4748388900000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.5885584800000000,  0.4644222400000000,  0.9215315500000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.6587166800000001,  0.8239403700000000,  0.6968896100000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.7478824700000000,  0.5130664700000001,  0.5226527700000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.0000000000000000,  0.1983272600000000,  0.6883488700000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8412833199999999,  0.3239403700000000,  0.6968896100000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.5885584800000000,  0.5355777600000000,  0.4215315500000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.9307910000000000,  0.5228326700000000,  0.4748388900000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.7521175300000000,  0.9869335299999999,  0.0226527700000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.9114415200000000,  0.9644222400000000,  0.9215315500000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.7478824700000000,  0.4869335300000000,  0.0226527700000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.6587166800000001,  0.1760596300000000,  0.1968896100000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.7521175300000000,  0.0130664700000000,  0.5226527700000000 ]
  mass: 15.999400
- symbol: O  # 53
  coordinates: [  0.9114415200000000,  0.0355777600000000,  0.4215315500000000 ]
  mass: 15.999400
- symbol: O  # 54
  coordinates: [  0.9307910000000000,  0.4771673300000000,  0.9748388900000000 ]
  mass: 15.999400
- symbol: O  # 55
  coordinates: [  0.5000000000000000,  0.3016727400000000,  0.1883488700000000 ]
  mass: 15.999400
- symbol: O  # 56
  coordinates: [  0.5692090000000000,  0.9771673300000000,  0.9748388900000000 ]
  mass: 15.999400
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

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.