Materials id 15147 / K2VCuS4 / Fddd (70)

Phonon band structure

../../_images/mp-15147-band.png

Phonon DOS

../../_images/mp-15147-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-15147-tprops.png

POSCAR.yaml

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

lattice:
- [     5.3451576699999999,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.7794422099999991,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    22.4428373699999995 ] # c
points:
- symbol: S  # 1
  coordinates: [  0.4837097000000000,  0.3484069800000000,  0.8053273700000000 ]
  mass: 32.065000
- symbol: S  # 2
  coordinates: [  0.2662903000000000,  0.4015930200000000,  0.4446726300000000 ]
  mass: 32.065000
- symbol: S  # 3
  coordinates: [  0.7337097000000000,  0.5984069800000000,  0.4446726300000000 ]
  mass: 32.065000
- symbol: S  # 4
  coordinates: [  0.7337097000000000,  0.4015930200000000,  0.5553273700000000 ]
  mass: 32.065000
- symbol: S  # 5
  coordinates: [  0.4837097000000000,  0.1515930200000000,  0.6946726300000000 ]
  mass: 32.065000
- symbol: S  # 6
  coordinates: [  0.0162903000000000,  0.3484069800000000,  0.6946726300000000 ]
  mass: 32.065000
- symbol: S  # 7
  coordinates: [  0.0162903000000000,  0.1515930200000000,  0.8053273700000000 ]
  mass: 32.065000
- symbol: S  # 8
  coordinates: [  0.2662903000000000,  0.5984069800000000,  0.5553273700000000 ]
  mass: 32.065000
- symbol: S  # 9
  coordinates: [  0.4837097000000000,  0.8484069800000000,  0.3053273700000000 ]
  mass: 32.065000
- symbol: S  # 10
  coordinates: [  0.2662903000000000,  0.9015930200000000,  0.9446726300000000 ]
  mass: 32.065000
- symbol: S  # 11
  coordinates: [  0.7337097000000000,  0.0984069800000000,  0.9446726300000000 ]
  mass: 32.065000
- symbol: S  # 12
  coordinates: [  0.7337097000000000,  0.9015930200000000,  0.0553273700000000 ]
  mass: 32.065000
- symbol: S  # 13
  coordinates: [  0.4837097000000000,  0.6515930200000000,  0.1946726300000000 ]
  mass: 32.065000
- symbol: S  # 14
  coordinates: [  0.0162903000000000,  0.8484069800000000,  0.1946726300000000 ]
  mass: 32.065000
- symbol: S  # 15
  coordinates: [  0.0162903000000000,  0.6515930200000000,  0.3053273700000000 ]
  mass: 32.065000
- symbol: S  # 16
  coordinates: [  0.2662903000000000,  0.0984069800000000,  0.0553273700000000 ]
  mass: 32.065000
- symbol: S  # 17
  coordinates: [  0.9837097000000000,  0.3484069800000000,  0.3053273700000000 ]
  mass: 32.065000
- symbol: S  # 18
  coordinates: [  0.7662903000000000,  0.4015930200000000,  0.9446726300000000 ]
  mass: 32.065000
- symbol: S  # 19
  coordinates: [  0.2337097000000000,  0.5984069800000000,  0.9446726300000000 ]
  mass: 32.065000
- symbol: S  # 20
  coordinates: [  0.2337097000000000,  0.4015930200000000,  0.0553273700000000 ]
  mass: 32.065000
- symbol: S  # 21
  coordinates: [  0.9837097000000000,  0.1515930200000000,  0.1946726300000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.5162903000000000,  0.3484069800000000,  0.1946726300000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.5162903000000000,  0.1515930200000000,  0.3053273700000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.7662903000000000,  0.5984069800000000,  0.0553273700000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.9837097000000000,  0.8484069800000000,  0.8053273700000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.7662903000000000,  0.9015930200000000,  0.4446726300000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.2337097000000000,  0.0984069800000000,  0.4446726300000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.2337097000000000,  0.9015930200000000,  0.5553273700000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.9837097000000000,  0.6515930200000000,  0.6946726300000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.5162903000000000,  0.8484069800000000,  0.6946726300000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.5162903000000000,  0.6515930200000000,  0.8053273700000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.7662903000000000,  0.0984069800000000,  0.5553273700000000 ]
  mass: 32.065000
- symbol: K  # 33
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8208476400000000 ]
  mass: 39.098300
- symbol: K  # 34
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.5708476400000000 ]
  mass: 39.098300
- symbol: K  # 35
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.6791523600000000 ]
  mass: 39.098300
- symbol: K  # 36
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.4291523600000000 ]
  mass: 39.098300
- symbol: K  # 37
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.3208476400000000 ]
  mass: 39.098300
- symbol: K  # 38
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.0708476400000000 ]
  mass: 39.098300
- symbol: K  # 39
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1791523600000000 ]
  mass: 39.098300
- symbol: K  # 40
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.9291523600000000 ]
  mass: 39.098300
- symbol: K  # 41
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.3208476400000000 ]
  mass: 39.098300
- symbol: K  # 42
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.0708476400000000 ]
  mass: 39.098300
- symbol: K  # 43
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1791523600000000 ]
  mass: 39.098300
- symbol: K  # 44
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.9291523600000000 ]
  mass: 39.098300
- symbol: K  # 45
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8208476400000000 ]
  mass: 39.098300
- symbol: K  # 46
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.5708476400000000 ]
  mass: 39.098300
- symbol: K  # 47
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.6791523600000000 ]
  mass: 39.098300
- symbol: K  # 48
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.4291523600000000 ]
  mass: 39.098300
- symbol: V  # 49
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 50.941500
- symbol: V  # 50
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 50.941500
- symbol: V  # 51
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 50.941500
- symbol: V  # 52
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 50.941500
- symbol: V  # 53
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 50.941500
- symbol: V  # 54
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 50.941500
- symbol: V  # 55
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 50.941500
- symbol: V  # 56
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 50.941500
- symbol: Cu # 57
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 58
  coordinates: [  0.7500000000000000,  0.2500000000000000,  0.7500000000000000 ]
  mass: 63.546000
- symbol: Cu # 59
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 60
  coordinates: [  0.7500000000000000,  0.7500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 61
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 63.546000
- symbol: Cu # 62
  coordinates: [  0.2500000000000000,  0.2500000000000000,  0.2500000000000000 ]
  mass: 63.546000
- symbol: Cu # 63
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 63.546000
- symbol: Cu # 64
  coordinates: [  0.2500000000000000,  0.7500000000000000,  0.7500000000000000 ]
  mass: 63.546000
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.

license