Materials id 5141 / Na2SeO4 / bdt

Phonon band structure

../../_images/mp-5141-band.png

Phonon DOS

../../_images/mp-5141-dos.png

Thermal properties at constant volume

../../_images/mp-5141-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [     6.1194677400000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    10.1633069099999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.6248452400000009 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.0941203100000000,  0.3493275700000000,  0.6769685800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.4058796900000000,  0.3493275700000000,  0.8230314200000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.1558796900000000,  0.0993275700000000,  0.4269685800000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6558796900000000,  0.4006724300000000,  0.5730314200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.8441203100000000,  0.0993275700000000,  0.5730314200000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.9058796900000000,  0.6506724300000000,  0.6769685800000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.5941203100000000,  0.6506724300000000,  0.8230314200000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3441203100000000,  0.4006724300000000,  0.4269685800000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.0941203100000000,  0.8493275700000000,  0.1769685800000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.4058796900000000,  0.8493275700000000,  0.3230314200000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.1558796900000000,  0.5993275700000000,  0.9269685800000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.6558796900000000,  0.9006724300000000,  0.0730314200000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8441203100000000,  0.5993275700000000,  0.0730314200000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.9058796900000000,  0.1506724300000000,  0.1769685800000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5941203100000000,  0.1506724300000000,  0.3230314200000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.3441203100000000,  0.9006724300000000,  0.9269685800000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5941203100000000,  0.3493275700000000,  0.1769685800000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.9058796900000000,  0.3493275700000000,  0.3230314200000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.6558796900000000,  0.0993275700000000,  0.9269685800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1558796900000000,  0.4006724300000000,  0.0730314200000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.3441203100000000,  0.0993275700000000,  0.0730314200000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.4058796900000000,  0.6506724300000000,  0.1769685800000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.0941203100000000,  0.6506724300000000,  0.3230314200000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8441203100000000,  0.4006724300000000,  0.9269685800000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.5941203100000000,  0.8493275700000000,  0.6769685800000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.9058796900000000,  0.8493275700000000,  0.8230314200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.6558796900000000,  0.5993275700000000,  0.4269685800000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.1558796900000000,  0.9006724300000000,  0.5730314200000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3441203100000000,  0.5993275700000000,  0.5730314200000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.4058796900000000,  0.1506724300000000,  0.6769685800000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.0941203100000000,  0.1506724300000000,  0.8230314200000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.8441203100000000,  0.9006724300000000,  0.4269685800000000 ]
  mass: 15.999400
- symbol: Na # 33
  coordinates: [  0.0000000000000000,  0.6850306200000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 34
  coordinates: [  0.7500000000000000,  0.4350306200000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 35
  coordinates: [  0.0000000000000000,  0.3149693800000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 36
  coordinates: [  0.7500000000000000,  0.0649693800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 37
  coordinates: [  0.0000000000000000,  0.1850306200000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 38
  coordinates: [  0.7500000000000000,  0.9350306200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 39
  coordinates: [  0.0000000000000000,  0.8149693800000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 40
  coordinates: [  0.7500000000000000,  0.5649693800000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 41
  coordinates: [  0.5000000000000000,  0.6850306200000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 42
  coordinates: [  0.2500000000000000,  0.4350306200000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 43
  coordinates: [  0.5000000000000000,  0.3149693800000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 44
  coordinates: [  0.2500000000000000,  0.0649693800000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 45
  coordinates: [  0.5000000000000000,  0.1850306200000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 46
  coordinates: [  0.2500000000000000,  0.9350306200000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 47
  coordinates: [  0.5000000000000000,  0.8149693800000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 48
  coordinates: [  0.2500000000000000,  0.5649693800000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Se # 49
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 78.960000
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.

license