Materials id 18562 / Na2Si2Se5 / Cmcm (63)

Phonon band structure

../../_images/mp-18562-band.png

Phonon DOS

../../_images/mp-18562-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-18562-tprops.png

POSCAR.yaml

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

lattice:
- [    13.2880335800000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    13.1516119299999996,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    10.8661977899999993 ] # c
points:
- symbol: Na # 1
  coordinates: [  0.8262504200000000,  0.7542347900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 2
  coordinates: [  0.1737495800000000,  0.2457652100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 3
  coordinates: [  0.1737495800000000,  0.7542347900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 4
  coordinates: [  0.8262504200000000,  0.2457652100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 5
  coordinates: [  0.6483374500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 6
  coordinates: [  0.3516625500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 7
  coordinates: [  0.3516625500000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 8
  coordinates: [  0.6483374500000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 9
  coordinates: [  0.3262504200000000,  0.2542347900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 10
  coordinates: [  0.6737495800000000,  0.7457652100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 11
  coordinates: [  0.6737495800000000,  0.2542347900000000,  0.2500000000000000 ]
  mass: 22.989769
- symbol: Na # 12
  coordinates: [  0.3262504200000000,  0.7457652100000000,  0.7500000000000000 ]
  mass: 22.989769
- symbol: Na # 13
  coordinates: [  0.1483374500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 14
  coordinates: [  0.8516625500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Na # 15
  coordinates: [  0.8516625500000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 22.989769
- symbol: Na # 16
  coordinates: [  0.1483374500000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 22.989769
- symbol: Si # 17
  coordinates: [  0.1355756000000000,  0.4524941400000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 18
  coordinates: [  0.8644244000000000,  0.5475058600000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 19
  coordinates: [  0.8644244000000000,  0.4524941400000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 20
  coordinates: [  0.1355756000000000,  0.5475058600000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 21
  coordinates: [  0.0000000000000000,  0.2543760100000000,  0.0818461100000000 ]
  mass: 28.085500
- symbol: Si # 22
  coordinates: [  0.0000000000000000,  0.7456239900000000,  0.5818461100000000 ]
  mass: 28.085500
- symbol: Si # 23
  coordinates: [  0.0000000000000000,  0.2543760100000000,  0.4181538900000000 ]
  mass: 28.085500
- symbol: Si # 24
  coordinates: [  0.0000000000000000,  0.7456239900000000,  0.9181538900000000 ]
  mass: 28.085500
- symbol: Si # 25
  coordinates: [  0.6355756000000000,  0.9524941400000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 26
  coordinates: [  0.3644244000000000,  0.0475058600000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 27
  coordinates: [  0.3644244000000000,  0.9524941400000000,  0.2500000000000000 ]
  mass: 28.085500
- symbol: Si # 28
  coordinates: [  0.6355756000000000,  0.0475058600000000,  0.7500000000000000 ]
  mass: 28.085500
- symbol: Si # 29
  coordinates: [  0.5000000000000000,  0.7543760100000000,  0.0818461100000000 ]
  mass: 28.085500
- symbol: Si # 30
  coordinates: [  0.5000000000000000,  0.2456239900000000,  0.5818461100000000 ]
  mass: 28.085500
- symbol: Si # 31
  coordinates: [  0.5000000000000000,  0.7543760100000000,  0.4181538900000000 ]
  mass: 28.085500
- symbol: Si # 32
  coordinates: [  0.5000000000000000,  0.2456239900000000,  0.9181538900000000 ]
  mass: 28.085500
- symbol: Se # 33
  coordinates: [  0.2741785000000000,  0.4539012100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 34
  coordinates: [  0.7258215000000000,  0.5460987899999999,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 35
  coordinates: [  0.7258215000000000,  0.4539012100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 36
  coordinates: [  0.2741785000000000,  0.5460987899999999,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 37
  coordinates: [  0.0000000000000000,  0.1572021100000000,  0.9148925400000000 ]
  mass: 78.960000
- symbol: Se # 38
  coordinates: [  0.0000000000000000,  0.8427978900000000,  0.4148925400000000 ]
  mass: 78.960000
- symbol: Se # 39
  coordinates: [  0.0000000000000000,  0.1572021100000000,  0.5851074600000000 ]
  mass: 78.960000
- symbol: Se # 40
  coordinates: [  0.0000000000000000,  0.8427978900000000,  0.0851074600000000 ]
  mass: 78.960000
- symbol: Se # 41
  coordinates: [  0.0000000000000000,  0.1494647600000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 42
  coordinates: [  0.0000000000000000,  0.8505352400000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 43
  coordinates: [  0.8564440800000001,  0.6475073900000000,  0.9241293300000000 ]
  mass: 78.960000
- symbol: Se # 44
  coordinates: [  0.1435559200000000,  0.3524926100000000,  0.4241293300000000 ]
  mass: 78.960000
- symbol: Se # 45
  coordinates: [  0.1435559200000000,  0.6475073900000000,  0.5758706700000000 ]
  mass: 78.960000
- symbol: Se # 46
  coordinates: [  0.8564440800000001,  0.3524926100000000,  0.0758706700000000 ]
  mass: 78.960000
- symbol: Se # 47
  coordinates: [  0.1435559200000000,  0.3524926100000000,  0.0758706700000000 ]
  mass: 78.960000
- symbol: Se # 48
  coordinates: [  0.8564440800000001,  0.6475073900000000,  0.5758706700000000 ]
  mass: 78.960000
- symbol: Se # 49
  coordinates: [  0.8564440800000001,  0.3524926100000000,  0.4241293300000000 ]
  mass: 78.960000
- symbol: Se # 50
  coordinates: [  0.1435559200000000,  0.6475073900000000,  0.9241293300000000 ]
  mass: 78.960000
- symbol: Se # 51
  coordinates: [  0.0000000000000000,  0.5585821900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 52
  coordinates: [  0.0000000000000000,  0.4414178100000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 53
  coordinates: [  0.7741785000000000,  0.9539012100000001,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 54
  coordinates: [  0.2258215000000000,  0.0460987900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 55
  coordinates: [  0.2258215000000000,  0.9539012100000001,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 56
  coordinates: [  0.7741785000000000,  0.0460987900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 57
  coordinates: [  0.5000000000000000,  0.6572021100000000,  0.9148925400000000 ]
  mass: 78.960000
- symbol: Se # 58
  coordinates: [  0.5000000000000000,  0.3427978900000000,  0.4148925400000000 ]
  mass: 78.960000
- symbol: Se # 59
  coordinates: [  0.5000000000000000,  0.6572021100000000,  0.5851074600000000 ]
  mass: 78.960000
- symbol: Se # 60
  coordinates: [  0.5000000000000000,  0.3427978900000000,  0.0851074600000000 ]
  mass: 78.960000
- symbol: Se # 61
  coordinates: [  0.5000000000000000,  0.6494647600000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 62
  coordinates: [  0.5000000000000000,  0.3505352400000000,  0.7500000000000000 ]
  mass: 78.960000
- symbol: Se # 63
  coordinates: [  0.3564440800000000,  0.1475073900000000,  0.9241293300000000 ]
  mass: 78.960000
- symbol: Se # 64
  coordinates: [  0.6435559199999999,  0.8524926100000000,  0.4241293300000000 ]
  mass: 78.960000
- symbol: Se # 65
  coordinates: [  0.6435559199999999,  0.1475073900000000,  0.5758706700000000 ]
  mass: 78.960000
- symbol: Se # 66
  coordinates: [  0.3564440800000000,  0.8524926100000000,  0.0758706700000000 ]
  mass: 78.960000
- symbol: Se # 67
  coordinates: [  0.6435559199999999,  0.8524926100000000,  0.0758706700000000 ]
  mass: 78.960000
- symbol: Se # 68
  coordinates: [  0.3564440800000000,  0.1475073900000000,  0.5758706700000000 ]
  mass: 78.960000
- symbol: Se # 69
  coordinates: [  0.3564440800000000,  0.8524926100000000,  0.4241293300000000 ]
  mass: 78.960000
- symbol: Se # 70
  coordinates: [  0.6435559199999999,  0.1475073900000000,  0.9241293300000000 ]
  mass: 78.960000
- symbol: Se # 71
  coordinates: [  0.5000000000000000,  0.0585821900000000,  0.2500000000000000 ]
  mass: 78.960000
- symbol: Se # 72
  coordinates: [  0.5000000000000000,  0.9414178100000000,  0.7500000000000000 ]
  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
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72

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