Materials id 559059 / K3Nd(AsS4)2 / C2/c (15)

Phonon band structure

../../_images/mp-559059-band.png

Phonon DOS

../../_images/mp-559059-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559059-tprops.png

POSCAR.yaml

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

lattice:
- [    10.3904503399999992,     0.0000000000000000,    -0.0066269700000000 ] # a
- [     0.0000000000000000,    18.8827891399999999,     0.0000000000000000 ] # b
- [    -4.1349871800000004,     0.0000000000000000,     7.9434362800000002 ] # c
points:
- symbol: K  # 1
  coordinates: [  0.5000000000000000,  0.4959541800000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 2
  coordinates: [  0.0000000000000000,  0.0040458200000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 3
  coordinates: [  0.5000000000000000,  0.2420453700000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 4
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 5
  coordinates: [  0.0000000000000000,  0.2579546300000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 6
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: K  # 7
  coordinates: [  0.0000000000000000,  0.9959541800000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 8
  coordinates: [  0.5000000000000000,  0.5040458200000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 9
  coordinates: [  0.0000000000000000,  0.7420453700000000,  0.2500000000000000 ]
  mass: 39.098300
- symbol: K  # 10
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 39.098300
- symbol: K  # 11
  coordinates: [  0.5000000000000000,  0.7579546300000000,  0.7500000000000000 ]
  mass: 39.098300
- symbol: K  # 12
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 39.098300
- symbol: Nd # 13
  coordinates: [  0.5000000000000000,  0.2568717500000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 14
  coordinates: [  0.0000000000000000,  0.2431282500000000,  0.2500000000000000 ]
  mass: 144.242000
- symbol: Nd # 15
  coordinates: [  0.0000000000000000,  0.7568717500000000,  0.7500000000000000 ]
  mass: 144.242000
- symbol: Nd # 16
  coordinates: [  0.5000000000000000,  0.7431282500000000,  0.2500000000000000 ]
  mass: 144.242000
- symbol: As # 17
  coordinates: [  0.7167434800000000,  0.3765234700000000,  0.1026622100000000 ]
  mass: 74.921600
- symbol: As # 18
  coordinates: [  0.7832565200000000,  0.1234765300000000,  0.8973377900000000 ]
  mass: 74.921600
- symbol: As # 19
  coordinates: [  0.2167434800000000,  0.1234765300000000,  0.6026622100000000 ]
  mass: 74.921600
- symbol: As # 20
  coordinates: [  0.2832565200000000,  0.3765234700000000,  0.3973377900000000 ]
  mass: 74.921600
- symbol: As # 21
  coordinates: [  0.2167434800000000,  0.8765234700000000,  0.1026622100000000 ]
  mass: 74.921600
- symbol: As # 22
  coordinates: [  0.2832565200000000,  0.6234765300000000,  0.8973377900000000 ]
  mass: 74.921600
- symbol: As # 23
  coordinates: [  0.7167434800000000,  0.6234765300000000,  0.6026622100000000 ]
  mass: 74.921600
- symbol: As # 24
  coordinates: [  0.7832565200000000,  0.8765234700000000,  0.3973377900000000 ]
  mass: 74.921600
- symbol: S  # 25
  coordinates: [  0.0163681800000000,  0.1428602500000000,  0.0224503600000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.2466446000000000,  0.4881319200000000,  0.3722499000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.8141620899999999,  0.3225736700000000,  0.3453466500000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.3141620900000000,  0.1774263300000000,  0.8453466500000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2015361000000000,  0.3277450200000000,  0.5585217700000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.7533554000000000,  0.4881319200000000,  0.1277501000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.6858379100000001,  0.1774263300000000,  0.6546533500000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.2984639000000000,  0.1722549800000000,  0.4414782300000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.5163681800000000,  0.3571397500000000,  0.5224503600000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.7984639000000000,  0.3277450200000000,  0.9414782300000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.7015361000000000,  0.1722549800000000,  0.0585217700000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.2533554000000000,  0.0118680800000000,  0.6277501000000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.1858379100000000,  0.3225736700000000,  0.1546533500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.4836318200000000,  0.3571397500000000,  0.9775496400000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.9836318200000000,  0.1428602500000000,  0.4775496400000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.7466446000000000,  0.0118680800000000,  0.8722499000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.5163681800000000,  0.6428602500000000,  0.0224503600000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.7466446000000000,  0.9881319200000001,  0.3722499000000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.3141620900000000,  0.8225736700000000,  0.3453466500000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.8141620899999999,  0.6774263300000000,  0.8453466500000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.7015361000000000,  0.8277450200000001,  0.5585217700000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.2533554000000000,  0.9881319200000001,  0.1277501000000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.1858379100000000,  0.6774263300000000,  0.6546533500000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.7984639000000000,  0.6722549799999999,  0.4414782300000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.0163681800000000,  0.8571397500000000,  0.5224503600000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.2984639000000000,  0.8277450200000001,  0.9414782300000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.2015361000000000,  0.6722549799999999,  0.0585217700000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.7533554000000000,  0.5118680799999999,  0.6277501000000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.6858379100000001,  0.8225736700000000,  0.1546533500000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.9836318200000000,  0.8571397500000000,  0.9775496400000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.4836318200000000,  0.6428602500000000,  0.4775496400000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.2466446000000000,  0.5118680799999999,  0.8722499000000000 ]
  mass: 32.065000
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