Materials id 28079 / Na2Mn2S3 / C2/c (15)

Phonon band structure

../../_images/mp-28079-band.png

Phonon DOS

../../_images/mp-28079-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-28079-tprops.png

POSCAR.yaml

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

lattice:
- [    14.0574812500000004,     0.0000000000000000,     0.6911121400000000 ] # a
- [     0.0000000000000000,    12.4978226100000001,     0.0000000000000000 ] # b
- [    -2.6726600000000000,     0.0000000000000000,     5.2297940599999997 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.5995968600000000,  0.4153298200000000,  0.0525647800000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.4004031400000000,  0.4153298200000000,  0.4474352200000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.4004031400000000,  0.5846701800000000,  0.9474352200000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.5995968600000000,  0.5846701800000000,  0.5525647800000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [ -0.0000000000000000,  0.7091380000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [ -0.0000000000000000,  0.2908620000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [ -0.0000000000000000,  0.4371854900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [ -0.0000000000000000,  0.5628145100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.0995968600000000,  0.9153298200000000,  0.0525647800000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.9004031400000000,  0.9153298200000000,  0.4474352200000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.9004031400000000,  0.0846701800000000,  0.9474352200000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.0995968600000000,  0.0846701800000000,  0.5525647800000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.5000000000000000,  0.2091380000000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.5000000000000000,  0.7908620000000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.5000000000000000,  0.9371854900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.5000000000000000,  0.0628145100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: S  # 17
  coordinates: [  0.3848720900000000,  0.3710971800000000,  0.9370167000000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.3848720900000000,  0.6289028200000000,  0.4370167000000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.6151279100000000,  0.6289028200000000,  0.0629833000000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.1407192100000000,  0.2896444100000000,  0.5492852700000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.8592807900000000,  0.2896444100000000,  0.9507147300000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.8592807900000000,  0.7103555900000000,  0.4507147300000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.6151279100000000,  0.3710971800000000,  0.5629833000000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.1407192100000000,  0.7103555900000000,  0.0492852700000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.1825248200000000,  0.4262385400000000,  0.1025762300000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.8174751800000000,  0.4262385400000000,  0.3974237700000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8174751800000000,  0.5737614599999999,  0.8974237700000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.1825248200000000,  0.5737614599999999,  0.6025762300000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.8848720900000000,  0.8710971800000000,  0.9370167000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.8848720900000000,  0.1289028200000000,  0.4370167000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.1151279100000000,  0.1289028200000000,  0.0629833000000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.6407192100000000,  0.7896444100000000,  0.5492852700000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.3592807900000000,  0.7896444100000000,  0.9507147300000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.3592807900000000,  0.2103555900000000,  0.4507147300000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.1151279100000000,  0.8710971800000000,  0.5629833000000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.6407192100000000,  0.2103555900000000,  0.0492852700000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.6825248200000000,  0.9262385400000001,  0.1025762300000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.3174751800000000,  0.9262385400000001,  0.3974237700000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.3174751800000000,  0.0737614600000000,  0.8974237700000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.6825248200000000,  0.0737614600000000,  0.6025762300000000 ]
  mass: 32.065000
- symbol: Mn # 41
  coordinates: [  0.2019457200000000,  0.7318537300000000,  0.7704681500000000 ]
  mass: 54.938045
- symbol: Mn # 42
  coordinates: [  0.7980542800000000,  0.2681462700000000,  0.2295318500000000 ]
  mass: 54.938045
- symbol: Mn # 43
  coordinates: [  0.2019457200000000,  0.2681462700000000,  0.2704681500000000 ]
  mass: 54.938045
- symbol: Mn # 44
  coordinates: [  0.2201850200000000,  0.4209005500000000,  0.7862947200000000 ]
  mass: 54.938045
- symbol: Mn # 45
  coordinates: [  0.7798149800000000,  0.4209005500000000,  0.7137052800000000 ]
  mass: 54.938045
- symbol: Mn # 46
  coordinates: [  0.7798149800000000,  0.5790994500000000,  0.2137052800000000 ]
  mass: 54.938045
- symbol: Mn # 47
  coordinates: [  0.2201850200000000,  0.5790994500000000,  0.2862947200000000 ]
  mass: 54.938045
- symbol: Mn # 48
  coordinates: [  0.7980542800000000,  0.7318537300000000,  0.7295318500000000 ]
  mass: 54.938045
- symbol: Mn # 49
  coordinates: [  0.7019457200000000,  0.2318537300000000,  0.7704681500000000 ]
  mass: 54.938045
- symbol: Mn # 50
  coordinates: [  0.2980542800000000,  0.7681462700000000,  0.2295318500000000 ]
  mass: 54.938045
- symbol: Mn # 51
  coordinates: [  0.7019457200000000,  0.7681462700000000,  0.2704681500000000 ]
  mass: 54.938045
- symbol: Mn # 52
  coordinates: [  0.7201850200000000,  0.9209005500000000,  0.7862947200000000 ]
  mass: 54.938045
- symbol: Mn # 53
  coordinates: [  0.2798149800000000,  0.9209005500000000,  0.7137052800000000 ]
  mass: 54.938045
- symbol: Mn # 54
  coordinates: [  0.2798149800000000,  0.0790994500000000,  0.2137052800000000 ]
  mass: 54.938045
- symbol: Mn # 55
  coordinates: [  0.7201850200000000,  0.0790994500000000,  0.2862947200000000 ]
  mass: 54.938045
- symbol: Mn # 56
  coordinates: [  0.2980542800000000,  0.2318537300000000,  0.7295318500000000 ]
  mass: 54.938045
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