Materials id 560786 / Nd10S19 / P4_2/n (86)

Phonon band structure

../../_images/mp-560786-band.png

Phonon DOS

../../_images/mp-560786-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-560786-tprops.png

POSCAR.yaml

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

lattice:
- [     8.8224641300000002,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     8.8224641300000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    16.0151216699999992 ] # c
points:
- symbol: Nd # 1
  coordinates: [  0.0979370600000000,  0.2091974100000000,  0.1277039300000000 ]
  mass: 144.242000
- symbol: Nd # 2
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.6351103299999999 ]
  mass: 144.242000
- symbol: Nd # 3
  coordinates: [  0.8961294700000000,  0.8055678300000000,  0.6466534100000000 ]
  mass: 144.242000
- symbol: Nd # 4
  coordinates: [  0.1944321700000000,  0.8961294700000000,  0.3533465900000000 ]
  mass: 144.242000
- symbol: Nd # 5
  coordinates: [  0.4020629400000000,  0.2908025900000000,  0.3722960700000000 ]
  mass: 144.242000
- symbol: Nd # 6
  coordinates: [  0.9020629400000000,  0.7908025900000000,  0.1277039300000000 ]
  mass: 144.242000
- symbol: Nd # 7
  coordinates: [  0.8055678300000000,  0.1038705300000000,  0.3533465900000000 ]
  mass: 144.242000
- symbol: Nd # 8
  coordinates: [  0.2908025900000000,  0.5979370600000000,  0.6277039300000000 ]
  mass: 144.242000
- symbol: Nd # 9
  coordinates: [  0.6944321700000000,  0.3961294700000000,  0.1466534100000000 ]
  mass: 144.242000
- symbol: Nd # 10
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.1351103300000000 ]
  mass: 144.242000
- symbol: Nd # 11
  coordinates: [  0.1038705300000000,  0.1944321700000000,  0.6466534100000000 ]
  mass: 144.242000
- symbol: Nd # 12
  coordinates: [  0.7091974100000000,  0.4020629400000000,  0.6277039300000000 ]
  mass: 144.242000
- symbol: Nd # 13
  coordinates: [  0.7908025900000000,  0.0979370600000000,  0.8722960700000000 ]
  mass: 144.242000
- symbol: Nd # 14
  coordinates: [  0.6038705300000000,  0.6944321700000000,  0.8533465900000000 ]
  mass: 144.242000
- symbol: Nd # 15
  coordinates: [  0.2091974100000000,  0.9020629400000000,  0.8722960700000000 ]
  mass: 144.242000
- symbol: Nd # 16
  coordinates: [  0.5979370600000000,  0.7091974100000000,  0.3722960700000000 ]
  mass: 144.242000
- symbol: Nd # 17
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.3648896700000000 ]
  mass: 144.242000
- symbol: Nd # 18
  coordinates: [  0.3961294700000000,  0.3055678300000000,  0.8533465900000000 ]
  mass: 144.242000
- symbol: Nd # 19
  coordinates: [  0.3055678300000000,  0.6038705300000000,  0.1466534100000000 ]
  mass: 144.242000
- symbol: Nd # 20
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.8648896700000001 ]
  mass: 144.242000
- symbol: S  # 21
  coordinates: [  0.8976924400000000,  0.8021764500000000,  0.3122365200000000 ]
  mass: 32.065000
- symbol: S  # 22
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.1842395600000000 ]
  mass: 32.065000
- symbol: S  # 23
  coordinates: [  0.1738324700000000,  0.3612962500000000,  0.5001836500000000 ]
  mass: 32.065000
- symbol: S  # 24
  coordinates: [  0.2998557600000000,  0.5975120700000000,  0.3238859200000000 ]
  mass: 32.065000
- symbol: S  # 25
  coordinates: [  0.7001442400000000,  0.4024879300000000,  0.3238859200000000 ]
  mass: 32.065000
- symbol: S  # 26
  coordinates: [  0.2802230400000000,  0.0574357400000000,  0.5011363000000000 ]
  mass: 32.065000
- symbol: S  # 27
  coordinates: [  0.0000000000000000,  0.5000000000000000,  0.6842395600000000 ]
  mass: 32.065000
- symbol: S  # 28
  coordinates: [  0.7802230400000000,  0.5574357400000000,  0.9988637000000000 ]
  mass: 32.065000
- symbol: S  # 29
  coordinates: [  0.2197769600000000,  0.4425642600000000,  0.9988637000000000 ]
  mass: 32.065000
- symbol: S  # 30
  coordinates: [  0.9425642600000000,  0.2802230400000000,  0.4988637000000000 ]
  mass: 32.065000
- symbol: S  # 31
  coordinates: [  0.3612962500000000,  0.8261675300000000,  0.4998163500000000 ]
  mass: 32.065000
- symbol: S  # 32
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.8157604400000000 ]
  mass: 32.065000
- symbol: S  # 33
  coordinates: [  0.7197769600000000,  0.9425642600000000,  0.5011363000000000 ]
  mass: 32.065000
- symbol: S  # 34
  coordinates: [  0.7998557600000000,  0.0975120700000000,  0.1761140800000000 ]
  mass: 32.065000
- symbol: S  # 35
  coordinates: [  0.4425642600000000,  0.7802230400000000,  0.0011363000000000 ]
  mass: 32.065000
- symbol: S  # 36
  coordinates: [  0.1387037500000000,  0.6738324700000000,  0.0001836500000000 ]
  mass: 32.065000
- symbol: S  # 37
  coordinates: [  0.3261675300000000,  0.1387037500000000,  0.9998163500000000 ]
  mass: 32.065000
- symbol: S  # 38
  coordinates: [  0.1023075600000000,  0.1978235500000000,  0.3122365200000000 ]
  mass: 32.065000
- symbol: S  # 39
  coordinates: [  0.5574357400000000,  0.2197769600000000,  0.0011363000000000 ]
  mass: 32.065000
- symbol: S  # 40
  coordinates: [  0.5000000000000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 32.065000
- symbol: S  # 41
  coordinates: [  0.3021764500000000,  0.6023075600000000,  0.8122365200000000 ]
  mass: 32.065000
- symbol: S  # 42
  coordinates: [  0.4024879300000000,  0.2998557600000000,  0.6761140800000000 ]
  mass: 32.065000
- symbol: S  # 43
  coordinates: [  0.8261675300000000,  0.6387037500000000,  0.5001836500000000 ]
  mass: 32.065000
- symbol: S  # 44
  coordinates: [  0.0975120700000000,  0.2001442400000000,  0.8238859200000000 ]
  mass: 32.065000
- symbol: S  # 45
  coordinates: [  0.9024879300000000,  0.7998557600000000,  0.8238859200000000 ]
  mass: 32.065000
- symbol: S  # 46
  coordinates: [  0.0574357400000000,  0.7197769600000000,  0.4988637000000000 ]
  mass: 32.065000
- symbol: S  # 47
  coordinates: [  0.6023075600000000,  0.6978235500000000,  0.1877634800000000 ]
  mass: 32.065000
- symbol: S  # 48
  coordinates: [  0.5975120700000000,  0.7001442400000000,  0.6761140800000000 ]
  mass: 32.065000
- symbol: S  # 49
  coordinates: [  0.5000000000000000,  0.0000000000000000,  0.3157604400000000 ]
  mass: 32.065000
- symbol: S  # 50
  coordinates: [  0.8612962500000000,  0.3261675300000000,  0.0001836500000000 ]
  mass: 32.065000
- symbol: S  # 51
  coordinates: [  0.3976924400000000,  0.3021764500000000,  0.1877634800000000 ]
  mass: 32.065000
- symbol: S  # 52
  coordinates: [  0.6387037500000000,  0.1738324700000000,  0.4998163500000000 ]
  mass: 32.065000
- symbol: S  # 53
  coordinates: [  0.6978235500000000,  0.3976924400000000,  0.8122365200000000 ]
  mass: 32.065000
- symbol: S  # 54
  coordinates: [  0.0000000000000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 32.065000
- symbol: S  # 55
  coordinates: [  0.6738324700000000,  0.8612962500000000,  0.9998163500000000 ]
  mass: 32.065000
- symbol: S  # 56
  coordinates: [  0.8021764500000000,  0.1023075600000000,  0.6877634800000000 ]
  mass: 32.065000
- symbol: S  # 57
  coordinates: [  0.2001442400000000,  0.9024879300000000,  0.1761140800000000 ]
  mass: 32.065000
- symbol: S  # 58
  coordinates: [  0.1978235500000000,  0.8976924400000000,  0.6877634800000000 ]
  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
- 57
- 58

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