Materials id 7264 / Nd(PO3)3 / C222_1 (20)

Phonon band structure

../../_images/mp-7264-band.png

Phonon DOS

../../_images/mp-7264-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-7264-tprops.png

POSCAR.yaml

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

lattice:
- [     8.5243926200000004,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.2095594100000007,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.3102561100000001 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3615795800000000,  0.8906785699999999,  0.0448484000000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6384204200000000,  0.1093214300000000,  0.5448484000000000 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3615795800000000,  0.1093214300000000,  0.9551516000000000 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6384204200000000,  0.8906785699999999,  0.4551516000000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6573437200000000,  0.1262367500000000,  0.9625444100000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3426562800000000,  0.8737632500000000,  0.4625444100000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6573437200000000,  0.8737632500000000,  0.0374555900000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3426562800000000,  0.1262367500000000,  0.5374555900000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5000000000000000,  0.8755466900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5000000000000000,  0.1244533100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8485957600000000,  0.9802773200000000,  0.6688932100000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1514042400000000,  0.0197226800000000,  0.1688932100000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8485957600000000,  0.0197226800000000,  0.3311067900000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1514042400000000,  0.9802773200000000,  0.8311067900000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5188679500000000,  0.6943861099999999,  0.5380312500000000 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4811320500000000,  0.3056138900000000,  0.0380312500000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5188679500000000,  0.3056138900000000,  0.4619687500000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4811320500000000,  0.6943861099999999,  0.9619687500000000 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8615795800000000,  0.3906785700000000,  0.0448484000000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1384204200000000,  0.6093214300000001,  0.5448484000000000 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8615795800000000,  0.6093214300000001,  0.9551516000000000 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1384204200000000,  0.3906785700000000,  0.4551516000000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1573437200000000,  0.6262367500000000,  0.9625444100000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8426562800000000,  0.3737632500000000,  0.4625444100000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1573437200000000,  0.3737632500000000,  0.0374555900000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8426562800000000,  0.6262367500000000,  0.5374555900000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.3755466900000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.6244533100000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3485957600000000,  0.4802773200000000,  0.6688932100000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6514042400000000,  0.5197226800000000,  0.1688932100000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3485957600000000,  0.5197226800000000,  0.3311067900000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6514042400000000,  0.4802773200000000,  0.8311067900000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0188679500000000,  0.1943861100000000,  0.5380312500000000 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9811320500000000,  0.8056138900000001,  0.0380312500000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0188679500000000,  0.8056138900000001,  0.4619687500000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9811320500000000,  0.1943861100000000,  0.9619687500000000 ]
  mass: 15.999400
- symbol: P  # 37
  coordinates: [  0.5113107900000000,  0.8248721100000000,  0.9543649600000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.4886892100000000,  0.1751278900000000,  0.4543649600000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5113107900000000,  0.1751278900000000,  0.0456350400000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.4886892100000000,  0.8248721100000000,  0.5456350400000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.2507858700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.7492141300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.0113107900000000,  0.3248721100000000,  0.9543649600000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.9886892100000000,  0.6751278900000000,  0.4543649600000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.0113107900000000,  0.6751278900000000,  0.0456350400000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.9886892100000000,  0.3248721100000000,  0.5456350400000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.7507858700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.2492141300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: Nd # 49
  coordinates: [  0.8779296700000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 144.242000
- symbol: Nd # 50
  coordinates: [  0.1220703300000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 144.242000
- symbol: Nd # 51
  coordinates: [  0.3779296700000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 144.242000
- symbol: Nd # 52
  coordinates: [  0.6220703300000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 144.242000
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