Materials id 9646 / La(PO3)3 / C222_1 (20)

Phonon band structure

../../_images/mp-9646-band.png

Phonon DOS

../../_images/mp-9646-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-9646-tprops.png

POSCAR.yaml

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

lattice:
- [     8.6367721500000005,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    11.3049942199999993,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,     7.4097991900000002 ] # c
points:
- symbol: O  # 1
  coordinates: [  0.3614780500000000,  0.8911678500000000,  0.0414346800000000 ]
  mass: 15.999400
- symbol: O  # 2
  coordinates: [  0.6385219500000000,  0.1088321500000000,  0.5414346799999999 ]
  mass: 15.999400
- symbol: O  # 3
  coordinates: [  0.3614780500000000,  0.1088321500000000,  0.9585653200000001 ]
  mass: 15.999400
- symbol: O  # 4
  coordinates: [  0.6385219500000000,  0.8911678500000000,  0.4585653200000000 ]
  mass: 15.999400
- symbol: O  # 5
  coordinates: [  0.6529286800000000,  0.1268279600000000,  0.9641421500000000 ]
  mass: 15.999400
- symbol: O  # 6
  coordinates: [  0.3470713200000000,  0.8731720400000000,  0.4641421500000000 ]
  mass: 15.999400
- symbol: O  # 7
  coordinates: [  0.6529286800000000,  0.8731720400000000,  0.0358578500000000 ]
  mass: 15.999400
- symbol: O  # 8
  coordinates: [  0.3470713200000000,  0.1268279600000000,  0.5358578500000000 ]
  mass: 15.999400
- symbol: O  # 9
  coordinates: [  0.5000000000000000,  0.8758038600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 10
  coordinates: [  0.5000000000000000,  0.1241961400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 11
  coordinates: [  0.8456094800000000,  0.9807999900000000,  0.6671319600000000 ]
  mass: 15.999400
- symbol: O  # 12
  coordinates: [  0.1543905200000000,  0.0192000100000000,  0.1671319600000000 ]
  mass: 15.999400
- symbol: O  # 13
  coordinates: [  0.8456094800000000,  0.0192000100000000,  0.3328680400000000 ]
  mass: 15.999400
- symbol: O  # 14
  coordinates: [  0.1543905200000000,  0.9807999900000000,  0.8328680400000000 ]
  mass: 15.999400
- symbol: O  # 15
  coordinates: [  0.5217669800000000,  0.6960831000000000,  0.5409734899999999 ]
  mass: 15.999400
- symbol: O  # 16
  coordinates: [  0.4782330200000000,  0.3039169000000000,  0.0409734900000000 ]
  mass: 15.999400
- symbol: O  # 17
  coordinates: [  0.5217669800000000,  0.3039169000000000,  0.4590265100000000 ]
  mass: 15.999400
- symbol: O  # 18
  coordinates: [  0.4782330200000000,  0.6960831000000000,  0.9590265100000001 ]
  mass: 15.999400
- symbol: O  # 19
  coordinates: [  0.8614780500000000,  0.3911678500000000,  0.0414346800000000 ]
  mass: 15.999400
- symbol: O  # 20
  coordinates: [  0.1385219500000000,  0.6088321500000000,  0.5414346799999999 ]
  mass: 15.999400
- symbol: O  # 21
  coordinates: [  0.8614780500000000,  0.6088321500000000,  0.9585653200000001 ]
  mass: 15.999400
- symbol: O  # 22
  coordinates: [  0.1385219500000000,  0.3911678500000000,  0.4585653200000000 ]
  mass: 15.999400
- symbol: O  # 23
  coordinates: [  0.1529286800000000,  0.6268279600000000,  0.9641421500000000 ]
  mass: 15.999400
- symbol: O  # 24
  coordinates: [  0.8470713200000000,  0.3731720400000000,  0.4641421500000000 ]
  mass: 15.999400
- symbol: O  # 25
  coordinates: [  0.1529286800000000,  0.3731720400000000,  0.0358578500000000 ]
  mass: 15.999400
- symbol: O  # 26
  coordinates: [  0.8470713200000000,  0.6268279600000000,  0.5358578500000000 ]
  mass: 15.999400
- symbol: O  # 27
  coordinates: [  0.0000000000000000,  0.3758038600000000,  0.7500000000000000 ]
  mass: 15.999400
- symbol: O  # 28
  coordinates: [  0.0000000000000000,  0.6241961400000000,  0.2500000000000000 ]
  mass: 15.999400
- symbol: O  # 29
  coordinates: [  0.3456094800000000,  0.4807999900000000,  0.6671319600000000 ]
  mass: 15.999400
- symbol: O  # 30
  coordinates: [  0.6543905200000000,  0.5192000100000000,  0.1671319600000000 ]
  mass: 15.999400
- symbol: O  # 31
  coordinates: [  0.3456094800000000,  0.5192000100000000,  0.3328680400000000 ]
  mass: 15.999400
- symbol: O  # 32
  coordinates: [  0.6543905200000000,  0.4807999900000000,  0.8328680400000000 ]
  mass: 15.999400
- symbol: O  # 33
  coordinates: [  0.0217669800000000,  0.1960831000000000,  0.5409734899999999 ]
  mass: 15.999400
- symbol: O  # 34
  coordinates: [  0.9782330200000000,  0.8039169000000000,  0.0409734900000000 ]
  mass: 15.999400
- symbol: O  # 35
  coordinates: [  0.0217669800000000,  0.8039169000000000,  0.4590265100000000 ]
  mass: 15.999400
- symbol: O  # 36
  coordinates: [  0.9782330200000000,  0.1960831000000000,  0.9590265100000001 ]
  mass: 15.999400
- symbol: P  # 37
  coordinates: [  0.5088513500000000,  0.8255249500000000,  0.9521358300000000 ]
  mass: 30.973762
- symbol: P  # 38
  coordinates: [  0.4911486500000000,  0.1744750500000000,  0.4521358300000000 ]
  mass: 30.973762
- symbol: P  # 39
  coordinates: [  0.5088513500000000,  0.1744750500000000,  0.0478641700000000 ]
  mass: 30.973762
- symbol: P  # 40
  coordinates: [  0.4911486500000000,  0.8255249500000000,  0.5478641700000000 ]
  mass: 30.973762
- symbol: P  # 41
  coordinates: [  0.2516579300000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 30.973762
- symbol: P  # 42
  coordinates: [  0.7483420700000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: P  # 43
  coordinates: [  0.0088513500000000,  0.3255249500000000,  0.9521358300000000 ]
  mass: 30.973762
- symbol: P  # 44
  coordinates: [  0.9911486500000000,  0.6744750500000000,  0.4521358300000000 ]
  mass: 30.973762
- symbol: P  # 45
  coordinates: [  0.0088513500000000,  0.6744750500000000,  0.0478641700000000 ]
  mass: 30.973762
- symbol: P  # 46
  coordinates: [  0.9911486500000000,  0.3255249500000000,  0.5478641700000000 ]
  mass: 30.973762
- symbol: P  # 47
  coordinates: [  0.7516579300000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 30.973762
- symbol: P  # 48
  coordinates: [  0.2483420700000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 30.973762
- symbol: La # 49
  coordinates: [  0.8747344900000000,  0.0000000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 50
  coordinates: [  0.1252655100000000,  0.0000000000000000,  0.5000000000000000 ]
  mass: 138.905470
- symbol: La # 51
  coordinates: [  0.3747344900000000,  0.5000000000000000,  0.0000000000000000 ]
  mass: 138.905470
- symbol: La # 52
  coordinates: [  0.6252655100000000,  0.5000000000000000,  0.5000000000000000 ]
  mass: 138.905470
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