Fddd (70)¶

Date page updated: 2018-4-17
Space group type: Fddd (70) / F 2 2 -1d
Number of formula units (Z): 8
Phonon raw data: mp-9003-20180417.tar.lzma
Link to Materials Project: https://www.materialsproject.org/materials/mp-9003/

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:
- [     5.6887768599999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.3907804899999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    23.7778087000000014 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6799981100000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.8200018900000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.5700018900000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.4299981100000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.1799981100000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3200018900000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.0700018900000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.9299981100000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.1799981100000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3200018900000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.0700018900000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.9299981100000000 ]
  mass: 39.098300
- symbol: K  # 13
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6799981100000000 ]
  mass: 39.098300
- symbol: K  # 14
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.8200018900000000 ]
  mass: 39.098300
- symbol: K  # 15
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.5700018900000000 ]
  mass: 39.098300
- symbol: K  # 16
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.4299981100000000 ]
  mass: 39.098300
- symbol: Cu # 17
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 18
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 19
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 20
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 21
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 23
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 24
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Se # 25
  coordinates: [  0.4988827300000000,  0.6458320400000001,  0.6922156300000000 ]
  mass: 78.960000
- symbol: Se # 26
  coordinates: [  0.0011172700000000,  0.8541679599999999,  0.6922156300000000 ]
  mass: 78.960000
- symbol: Se # 27
  coordinates: [  0.7511172699999999,  0.6041679599999999,  0.5577843700000000 ]
  mass: 78.960000
- symbol: Se # 28
  coordinates: [  0.7511172699999999,  0.3958320400000000,  0.4422156300000000 ]
  mass: 78.960000
- symbol: Se # 29
  coordinates: [  0.2488827300000000,  0.6041679599999999,  0.4422156300000000 ]
  mass: 78.960000
- symbol: Se # 30
  coordinates: [  0.2488827300000000,  0.3958320400000000,  0.5577843700000000 ]
  mass: 78.960000
- symbol: Se # 31
  coordinates: [  0.0011172700000000,  0.6458320400000001,  0.8077843700000000 ]
  mass: 78.960000
- symbol: Se # 32
  coordinates: [  0.4988827300000000,  0.8541679599999999,  0.8077843700000000 ]
  mass: 78.960000
- symbol: Se # 33
  coordinates: [  0.4988827300000000,  0.1458320400000000,  0.1922156300000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.0011172700000000,  0.3541679600000000,  0.1922156300000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.7511172699999999,  0.1041679600000000,  0.0577843700000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.7511172699999999,  0.8958320400000001,  0.9422156300000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.2488827300000000,  0.1041679600000000,  0.9422156300000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.2488827300000000,  0.8958320400000001,  0.0577843700000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0011172700000000,  0.1458320400000000,  0.3077843700000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.4988827300000000,  0.3541679600000000,  0.3077843700000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.9988827300000001,  0.6458320400000001,  0.1922156300000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.5011172699999999,  0.8541679599999999,  0.1922156300000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.2511172700000000,  0.6041679599999999,  0.0577843700000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.2511172700000000,  0.3958320400000000,  0.9422156300000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.7488827300000001,  0.6041679599999999,  0.9422156300000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.7488827300000001,  0.3958320400000000,  0.0577843700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.5011172699999999,  0.6458320400000001,  0.3077843700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.9988827300000001,  0.8541679599999999,  0.3077843700000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.9988827300000001,  0.1458320400000000,  0.6922156300000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.5011172699999999,  0.3541679600000000,  0.6922156300000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.2511172700000000,  0.1041679600000000,  0.5577843700000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.2511172700000000,  0.8958320400000001,  0.4422156300000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.7488827300000001,  0.1041679600000000,  0.4422156300000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.7488827300000001,  0.8958320400000001,  0.5577843700000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.5011172699999999,  0.1458320400000000,  0.8077843700000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.9988827300000001,  0.3541679600000000,  0.8077843700000000 ]
  mass: 78.960000
- symbol: Nb # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 58
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 92.906380
- symbol: Nb # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 60
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 92.906380
- symbol: Nb # 61
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 92.906380
- symbol: Nb # 62
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 92.906380
- symbol: Nb # 63
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 92.906380
- symbol: Nb # 64
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 92.906380
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.