Materials id 559014 / Nd4GeO8 / Pnma (62)

Phonon band structure

../../_images/mp-559014-band.png

Phonon DOS

../../_images/mp-559014-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-559014-tprops.png

POSCAR.yaml

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

lattice:
- [    17.9076090299999997,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,     7.4400617000000002,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     5.7241477500000002 ] # c
points:
- symbol: Nd # 1
  coordinates: [  0.3971904400000000,  0.4910270800000000,  0.0229019900000000 ]
  mass: 144.242000
- symbol: Nd # 2
  coordinates: [  0.7182223300000000,  0.7500000000000000,  0.4559173700000000 ]
  mass: 144.242000
- symbol: Nd # 3
  coordinates: [  0.5141085800000000,  0.7500000000000000,  0.4807708100000000 ]
  mass: 144.242000
- symbol: Nd # 4
  coordinates: [  0.1028095600000000,  0.9910270799999999,  0.5229019900000000 ]
  mass: 144.242000
- symbol: Nd # 5
  coordinates: [  0.7817776700000000,  0.2500000000000000,  0.9559173700000000 ]
  mass: 144.242000
- symbol: Nd # 6
  coordinates: [  0.6028095600000000,  0.5089729200000001,  0.9770980100000000 ]
  mass: 144.242000
- symbol: Nd # 7
  coordinates: [  0.8971904400000000,  0.0089729200000000,  0.4770980100000000 ]
  mass: 144.242000
- symbol: Nd # 8
  coordinates: [  0.6028095600000000,  0.9910270799999999,  0.9770980100000000 ]
  mass: 144.242000
- symbol: Nd # 9
  coordinates: [  0.9858914200000000,  0.2500000000000000,  0.9807708100000000 ]
  mass: 144.242000
- symbol: Nd # 10
  coordinates: [  0.8971904400000000,  0.4910270800000000,  0.4770980100000000 ]
  mass: 144.242000
- symbol: Nd # 11
  coordinates: [  0.0141085800000000,  0.7500000000000000,  0.0192291900000000 ]
  mass: 144.242000
- symbol: Nd # 12
  coordinates: [  0.2817776700000000,  0.2500000000000000,  0.5440826300000000 ]
  mass: 144.242000
- symbol: Nd # 13
  coordinates: [  0.2182223300000000,  0.7500000000000000,  0.0440826300000000 ]
  mass: 144.242000
- symbol: Nd # 14
  coordinates: [  0.3971904400000000,  0.0089729200000000,  0.0229019900000000 ]
  mass: 144.242000
- symbol: Nd # 15
  coordinates: [  0.1028095600000000,  0.5089729200000001,  0.5229019900000000 ]
  mass: 144.242000
- symbol: Nd # 16
  coordinates: [  0.4858914200000000,  0.2500000000000000,  0.5192291900000000 ]
  mass: 144.242000
- symbol: Ge # 17
  coordinates: [  0.3079907400000000,  0.7500000000000000,  0.5105928700000000 ]
  mass: 72.640000
- symbol: Ge # 18
  coordinates: [  0.6920092600000000,  0.2500000000000000,  0.4894071300000000 ]
  mass: 72.640000
- symbol: Ge # 19
  coordinates: [  0.1920092600000000,  0.2500000000000000,  0.0105928700000000 ]
  mass: 72.640000
- symbol: Ge # 20
  coordinates: [  0.8079907400000000,  0.7500000000000000,  0.9894071300000000 ]
  mass: 72.640000
- symbol: O  # 21
  coordinates: [  0.8742019800000000,  0.2500000000000000,  0.2210726600000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.6615744500000000,  0.2500000000000000,  0.1948122000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1159256200000000,  0.7500000000000000,  0.2716101800000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.2545158100000000,  0.9402206200000000,  0.4268672000000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.4939087000000000,  0.9809121400000000,  0.7580581100000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.6159256200000000,  0.7500000000000000,  0.2283898200000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0060913000000000,  0.0190878600000000,  0.2580581100000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.6167545000000000,  0.2500000000000000,  0.6943855300000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3742019800000000,  0.2500000000000000,  0.2789273400000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.5060913000000000,  0.0190878600000000,  0.2419418900000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3840743800000000,  0.2500000000000000,  0.7716101800000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.7545158100000000,  0.5597793800000000,  0.0731328000000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.3832455000000000,  0.7500000000000000,  0.3056144700000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.6257980200000000,  0.7500000000000000,  0.7210726600000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.7454841900000000,  0.4402206200000000,  0.5731328000000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9939087000000000,  0.9809121400000000,  0.7419418900000000 ]
  mass: 15.999400
- symbol: O  # 37
  coordinates: [  0.9939087000000000,  0.5190878600000000,  0.7419418900000000 ]
  mass: 15.999400
- symbol: O  # 38
  coordinates: [  0.2545158100000000,  0.5597793800000000,  0.4268672000000000 ]
  mass: 15.999400
- symbol: O  # 39
  coordinates: [  0.8840743800000000,  0.2500000000000000,  0.7283898200000000 ]
  mass: 15.999400
- symbol: O  # 40
  coordinates: [  0.7545158100000000,  0.9402206200000000,  0.0731328000000000 ]
  mass: 15.999400
- symbol: O  # 41
  coordinates: [  0.8384255500000000,  0.7500000000000000,  0.6948122000000000 ]
  mass: 15.999400
- symbol: O  # 42
  coordinates: [  0.5060913000000000,  0.4809121400000000,  0.2419418900000000 ]
  mass: 15.999400
- symbol: O  # 43
  coordinates: [  0.4939087000000000,  0.5190878600000000,  0.7580581100000000 ]
  mass: 15.999400
- symbol: O  # 44
  coordinates: [  0.2454841900000000,  0.0597793800000000,  0.9268672000000000 ]
  mass: 15.999400
- symbol: O  # 45
  coordinates: [  0.8832455000000000,  0.7500000000000000,  0.1943855300000000 ]
  mass: 15.999400
- symbol: O  # 46
  coordinates: [  0.1257980200000000,  0.7500000000000000,  0.7789273400000000 ]
  mass: 15.999400
- symbol: O  # 47
  coordinates: [  0.1167545000000000,  0.2500000000000000,  0.8056144700000000 ]
  mass: 15.999400
- symbol: O  # 48
  coordinates: [  0.2454841900000000,  0.4402206200000000,  0.9268672000000000 ]
  mass: 15.999400
- symbol: O  # 49
  coordinates: [  0.3384255500000000,  0.7500000000000000,  0.8051878000000000 ]
  mass: 15.999400
- symbol: O  # 50
  coordinates: [  0.0060913000000000,  0.4809121400000000,  0.2580581100000000 ]
  mass: 15.999400
- symbol: O  # 51
  coordinates: [  0.7454841900000000,  0.0597793800000000,  0.5731328000000000 ]
  mass: 15.999400
- symbol: O  # 52
  coordinates: [  0.1615744500000000,  0.2500000000000000,  0.3051878000000000 ]
  mass: 15.999400
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

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